Fifth Paradigm Lab
Fifth Paradigm Lab
341. 341. Gogoi, D., Kiewhuo, K., Chutia, H., Vaikundamani, S., Sastry, G. N., & Mahanta, H. J. A systemic investigation of the phytochemical space in polyherbal formulations of India: A curated database. Computers in Biology and Medicine, 2025, 196, 110760.
340. Carbon nanotube/Fe2O3 nanocomposites for optimizing membrane-based separation of antibiotics: Experimental and computational approach. Parashmoni Rajguru, Kripa Dristi Dihingia, Achyut Konwar, Prarthana Bora, Chinmoy Bhuyan, Supriya Saha, G Narahari Sastry, Swapnali Hazarika, Materials Today Communications, 2025, 44, 111951.
339. Invited Paper: Application of Physics-Based and Data-Driven Approaches for Drug-Like Property Prediction. Natarajan & Garikapati Narahari Sastry, Distributed Computing and Intelligent Technology, 2024,18-23, 15507.
338. Seismic monitoring of 2020 Baghjan oil-well blowout incident in Assam, India. S. Baruah, S. Niyogi, A. Ghosh, D. Piccinini, G. Saccorotti, A. L. Kafka, D. Roth, M. K. Yadava, M. K. Phukan, G. N. Sastry, M. F. Abdelwahed, JR Kayal, S. M. Bhattacharyya, C. Dey, K. Gogoi, T. Chetia, P. Borthakur, S. D’Amico, N. Dutta, S. Saikia, Sci. Rep., 2024, 14(1), 24108.
337. Green synthesis of nanocellulose supported cu-bionanocomposites and their profound applicability in the synthesis of amide derivatives and controlling of food-borne pathogens. R. Baruah, M. P. Hazarika, A. M. Das, G. N. Sastry, D. Nath, K. Talukdar, Carbohydr. Polym., 2024, 330, 121786.
336. Molecular Property Diagnostic Suite for COVID-19(MPDSCOVID-19): An open source disease specific drug discovery portal, L. Priyadarsinee, E. Jamir, S. Nagamani, H. J. Mahanta, N. Kumar, L. John, H. Sarma, A. Kumar, A. S. Gaur, R. Sahoo, S. Vaikundamani, N. A. Murugan, U. D. Priyakumar, G.P.S. Raghava, P. V. Bharatam, R. Parthasarathi, V. Subramanian, G. M. Sastry, G. N. Sastry, GigaByte, 2024,1-17.
335. ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT. J. Deb, L. Saikia, K. D. Dihingia, G N. Sastry, J. Chem. Inf. Model., 2024, 64, 3, 799–811.
334. CRISPR/Cas9-based genome editing and functional analysis of SlHyPRP1 and SlDEA1 genes of Solanum lycopersicum L. in imparting genetic tolerance to multiple stress factors. B.Saikia, S. Remya, J. Debbarma, J. Maharana,G. N. Sastry, C. Chikkaputtaiah, Front. Plant Sci., 2024, 15, 1304381.
333. Analyzing Cation-Aromatic Interaction in Proteins: Cation Aromatic Database V2.0, Y. B. Kumar, N. Kumar, L. John, H. J. Mahanta, S. Vaikundamani, S. Nagamani, G. N. Sastry, Proteins: Struct. Funct. Genet., 2024.
332. Molecular Property Diagnostic Suite Compound Library (MPDS-CL): A Structure based Classification of the Chemical Space, L. John, S. Nagamani, H. J. Mahanta, S. Vaikundamani, N. Kumar, A. Kumar, E. Jamir, L. Priyadarsinee, G. N. Sastry, Mol. Divers., 2023, 1-17.
331. On the occurrence of SARS-CoV-2 in wastewater bodies at Jorhat: A case study. G. Gogoi, R.R. Boro, M. Kshattry, S.D. Singh, G.N. Sastry, P. Bharali, Biotechnol. Genet. Eng., 2023. (Accepted)
330. Analyzing the Aromatic-Aromatic Interactions in Proteins: A2ID V2.0, Y. B. Kumar, N. Kumar, S. Vaikundamani, S.
329.Study of Progression of COVID-19 in Indian Population based on Transcriptomic Approach. M. Kshattry, S.D.Singh, G.N. Sastry, P. Bharali, Biotechnol. Genet. Eng. Rev. 2023. (Accepted)
328. Polypharmacology guided drug repositioning approach for SARS-CoV-2, E. Jamir, H. Sarma, L. Priyadarsinee, K. Kiewhuo, S. Nagmani, G. N. Sastry., PLOS one, 2023, 18(8), e0289890. https://doi.org/10.1371/journal.pone.0289890.
327. Controlled Ni doping on g-C3N4/CuW04 Photocatalyst for Improved Hydrogen Evolution, P. Basyach, J. Deb, S. Sk, U. Pal, M.
326. Screening of phytochemicals for potential breast cancer targets BRCA1 and BARD1: A network pharmacology approach, K. kiewhuo, E. Jamir, L. Priyadarsinee, S. Nagamani, G. N. Sastry. Indian J. Biochem. Biophys., 2023, 60, 393-405. https://doi.org/10.56042/ijbb.v60i5.1356.
325. Estimation of genetic variation in yield and contributing characters and capsaicin contenet of Capsicum chinese Jacq. (Ghost Pepper) germplasm from NE India, L. Baruah, S. Munda, N. Sarma, T. begum, S. K. pandey, S. K. Chanda, G. N. Sastry, M. Lal . PeerJ. 2023, 11:e15521. https://doi.org/10.7717/peerj.15521.
324. In silico investigation on the mutational analysis of BRCA1-BARD1 RING domains and its effect on nucleosome recognition and ubiquitination, H. Sarma, K. Kiewhuo, E. Jamir, G. N. Sasry, Biophys. Chem., 2023, 300, 107070. https://doi.org/10.1016/j.bpc.2023.107070.
323. Seroepidemiological and genomic investigation of COVID-19 spread in North East region of India, R. Wahengbam, P. Bharali, P. Manna, T. Phukan, M. G. Singh, G. Gogoi, Y. B. Tapadar, A. K. Singh, R. Konwar, C. Chikkaputtaiah, N. Velmurugan, S. Nagamani, H. J. Mahanta, H. Sarma, R. K. Sahu, P. Dutta, S. B. Wann, J. Kalita, G. N. Sastry, Indian J. Med. Microbiol. 43, 58-65,2023.
322. Stability estimation through multivariate approach among solasodine-rich lines of Solanum khasianum (C.B. Clarke): an important industrial plant, T. Begum, S. Munda, T. Gupta, R. Gogoi, V. K. Choubey, S. K. Chanda, H. Lekhak, G. N. Sastry, M. Lal. Front. Plant Sci. 2023, 14, 1132.
321. Machine learning based dynamic consensus model for predicting blood-brain barrier permeability, B. Mazumdar, P.K.D. Sarma, H.J. Mahanta, G.N. Sastry, Comput. Biol. Med., 2023, p.106984.
320. Galaxy for Open Source Computational Drug Discovery Solutions, A. S. Gaur, S. Nagamani, L. Priyadarsinee, P. Ramakrishnan, G.N. Sastry, Expert Opin Drug Discov., 2023, 1-12.
319. First Pricipal Calculations on the Micro Solvation of 3d-Transition Metal Ions: Solvation Vs Splitting Water, Y. B. Kumar, N. Kumar, G. N. Sastry, Theor. Chem. Acc., 2023, 142(4), 1-17
318. Structure and Stability of the sH Binary Hydrate Cavity and Host-Guest versus Guest-Guest Interactions therein: A DFT Approach, S. Mondal, G. Jana, H. K. Srivastava, G. N. Sastry, P. K. Chattaraj, J. Comput. Chem., 2023, 44,1446–1453.
317. Agarwood (Aquilaria malaccensis L.) a quality fragrant and medicinally significant plant based essential oil with pharmacological potentials and genotoxicity, R. Gogoi, N. Sarma, T. Begum, S. K. Chanda, H. Lekhak, G. N. Sastry and M. Lal, Ind Crops Prod., 2023, 197, 116535.
316. Molecular dynamics simulations reveal the effect of mutations in the RING domains of BRCA1-BARD1 complex and its relevance to the prognosis of breast cancer, K. Kiewhuo, L. Priyadarsinee, H. Sarma, and G. N. Sastry, J. Biomol. Struct. Dyn., 2023, 1-19.
315. The Preventive and Therapeutic Potential of the Flavonoids in Liver Cirrhosis: Current and Future Perspectives, R. Sahu, S. Goswami, G. N. Sastry and R. K. Rawal, Chem. Biodivers., 2023, 20(2), e202201029.
314. Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials, L. John, H. J. Mahanta, Y. Soujanya and G. N. Sastry, Comput. Biol. Med., 2023, 153, 106494.
313. OSADHI–An Online Structural and Analytics based Database for Herbs of India, K. Kiewhuo, D. Gogoi, H.J. Mahanta, R.K. Rawal, D. Das, S. Vaikundamani, E. Jamir and G.N. Sastry, Comput Biol Chem., 2023, 102, 107799.
312. Binding Propensity and Selectivity of Cationic, Anionic and Neutral Guests with Model Huydrophobic Hosts: A First Principles Study, Y. B. Kumar, A. Pandey, N. Kumar, G. N. Sastry, J. Comput. Chem., 2023, 44(3), 432-441.
311. Deciphering the importance of MD descriptors in designing Vitamin D Receptor agonists and antagonists using machine learning, S. Nagamani, L. Jaiswal and G. N. Sastry, J. Mol. Graph. Model., 2023,118,108346.
310. Prophylactic and therapeutic potential of active phytoconstituents from Amomum subulatum Roxb, R. Dhakal, A. Dihingia, R.S. Ahmed, D.D. Gupta, R.K. Sahu, P. Dutta, P. Bharali, P. Manna, G.N. Sastry, J. Kalita, Food Frontiers., 2022.
309. 2D-Double transition metal MXenes for spintronics applications: surface functionalization induced ferromagnetic half-metallic complexes, K. D. Dihingia, S. Saikia, N. Yedukondalu, S. saha and G. N. Sastry, J. Mater. Chem. C., 2022, 10(47), 17886-17898.
308. Glycoprotein attachment with host cell surface receptor ephrin B2 and B3 in mediating entry of nipah and hendra virus: a computational investigation, L. Priyadarsinee, H. Samra, & G.N. Sastry, J Chem Sci.,2022,134, 114.
307. The 7th May 2022 Barpeta tornado of Assam, india, S. Baruah, N. Molia, C. Dey, N. Dutta and G. N. Sastry, Curr. Sci., 2022, 123.
306. A Computational Study on the Interaction of NSP10 and NSP14: Unraveling the RNA Synthesis Proofreading Mechanism in SARS-CoV-2, SARS-CoV and MERS-CoV, H. Sarma, G. N. Sastry, ACS Omega, 2022; 7(34):29995-30014.
305. Pros and Cons of Infectious Outbreak and Pandemic Driven Ruralisation, J.C. Phukon and G.N. Sastry, Austin J Public Health Epidemiol, 2022; 9(4): 1134.
303. North East India Medicinal Plants Database (NEI-MPDB), K. Kiewhuo, D. Gogoi, H. J. Mahanta, R. K. Rawal, D. Das, G. N. Sastry, Comput Biol Chem., 2022, 107728.
302. Structure-function relationships among selected human coronaviruses, E. Jamir, K. Kiewhuo, L. Priyadarsinee, H. Sarma, S. Nagamani, G. N. Sastry, Indian J. Biochem. Biophys., 2022,59.
301. Artificial Intelligence in Virtual Screening: Models versus Experiments: N. A. Murugan, G. R. Priya, G. N. Sastry, S. Markidis, Drug Discov. Today, 2022, S1359-6446(22)00203-3.
300. Applying Polypharmacology Approach for Drug Repurposing for SARS-CoV2, E. Jamir, H. Sarma, L. Priyadarsinee, S. Nagamani, K. Kiewhuo, A. S. Gaur, R. K. Rawal, N. A. Murugan, V. Subramanian, G. N. Sastry, J. Chem. Sci., 2022, 134(2), 1-24.
299. A machine learning-based approach to determine infection status in recipients of BBV152 whole virion inactivated SARS-CoV-2 vaccine for serological surveys, P. Singh, R. Ujjainiya, S. Prakash, S. Naushin, V. Sardana, N.Bhatheja, A.P. Singh, J. Barman,…. G. N. Sastry, Comput. Biol. Med. 2022, 146:105419.
298. Bandgap Engineering of ZnX (X = O, S, Se, Te) QDs/Graphene Nanocomposites: Towards the Designing of a Highly Efficient Light-Harvesting Device, K. D. Dihingia, S. Saha, and G. N. Sastry, J. Phys. Chem. Solids, 2022, 13:110717.
297. COVID-19 impact on Socio-economic and Health Interventions: A Gaps and Peaks analysis using Clustering Approach, H. J. Mahanta, G. N. Sastry, Int. j. stat. manag. syst., 2022. 25(8), 2123-2153.
296. Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV, H. Sarma, E. Jamir, G.N. Sastry, J Mol Struct. 2022; 1257:132602.
295. Cheminformatics and Machine Learning Approaches for Identifying Antiviral Compounds, L. John, Y. Soujanya, H.J. Mahanta, G. N. Sastry, Mol Inform. 2021: e2100190.
294. Fate of Sc Ion Interaction with Water: A Computational Study to Address Splitting Water Versus Solvating Sc Ion, N. Kumar, Y. B. Kumar, H.Sarma, G. N. Sastry, Front. Chem., 2021, 807.
293. Drug Repositioning for Anti-tuberculosis drugs: An in silico polypharmacology approach, S.S. Madugula, S. Nagamani, E Jamir, L. Priyadarsinee and G. N. Sastry, Mol. Divers., 2021, 26(3):1675-1695.
292. Molecular Descriptor Analysis of Approved Drugs Using Unsupervised Learning for Drug Repurposing, S. S. Madugula, L. John, S. Nagamani, A. S. Gaur, V. V. Poroikov, G. N. Sastry Comput. Biol. Med. 2021, 138:104856.
291. Study of Lipid Heterogeneity on Bilayer Membranes using Molecular Dynamics Simulations, N. Kumar, G.N. Sastry, J. Mol. Graph. Model.,2021, 108:108000.
290. A perspective on the nature of cation-π interactions, N. Kumar, G.N. Sastry, J. Chem. Sci., 2021, 133, 1-13.
289. Reversible and irreversible functionalization of graphene, Y. B. Kumar, R. K. Rawal, A. Thakur, G.N. Sastry, Comput. Theor. Chem., Elsevier, 2021,21, 57-189
287. Insights from a Pan India Sero-Epidemiological survey (Phenome-India Cohort) for SARS-CoV2, N. Salwa, V. Sardana, R. Ujjainiya et al., e-life, 2021,10:e66537.
288. An International Virtual Workshop on Global Seismology and Tectonics (IVWGST‐2020), B. Santanu, D. Chandan, B. Pravhurjya, G.N. Sastry, Seismol, 2021, 92, 3231–3237.
286. Mycobacterium tuberculosis Cell Wall Permeability Model Generation Using Chemoinformatics and Machine Learning Approaches, S. Nagamani, G. N. Sastry, ACS Omega. 2021, 6, 27, 17472–17482.
285. Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach, N. Kumar, H. Sarma and G.N. Sastry, J. Biomol. Struct. Dyn., 2021, 1-17.
284. Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study, N. Kumar; S. Saha; G. N. Sastry, Phys. Chem. Chm. Phys, 2021, 23, 8478-8488.
283. Global seismology and tectonics, G. Rathore, K. K. Lal, G. N. Sastry, Curr. Sci. 2020,119,1885.
282. Elucidating the preference of dimeric over monomeric form for thermal stability of Thermus thermophilus isopropyl malate dehydrogenase: A molecular dynamics perspective, R. Sharman, S.R. Sagurthi, G.N. Sastry, J Mol Graph Mod, 2020, 107530.
281. Uncovering Structural and Molecular Dynamics of ESAT-6: β2M Interaction: Asp53 of Human β2-Microglobulin Is Critical for the ESAT-6: β2M Complexation, V. Jha, N.R. Rameswaram, S. Jhanardhan, R. Raman, G.N.Sastry, V. Sharma, J.S. Rao, D. Kumar, S. Mukhopadhyay, Immunol, 2019, ji1700525.
280. Functionalized Rutile TiO2 (110) as a Sorbent to Capture CO2 through Noncovalent Interactions: A Computational Investigation, A. Parameswari, S. Yarasi, G. N. Sastry, J. Phys. Chem. C, 2019,3491-3504.
279. Data Science Driven Drug Repurposing for Metabolic Disorders (Chapter 7) In Silico Drug Design: Repurposing Techniques and Methodologies, S. Nagamani, R. Sahoo, G. Muneeswaran, G. N.Sastry, Elsevier Publication, 2019, 191-227, ISBN: 978-0-12-816125-8.
278. Pharmacophore Modelling and Screening: Concept, Recent Development and Application in Rational Drug Design, C. Chaudhary; G. N. Sastry, Springer, Cham, 2019, 25-53.
277. Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study, S. Malladi, S. Yarasi, G. N. Sastry, J. Mol. Model,2018, 24, 341.
276 Recent Advances in the Development of Pharmaceutical Agents for Metabolic Disorders: A Computational Perspective, S.Janardhan, V. Konova, A.Lagunin, B.V. Rao, G.N.Sastry, V. Poroikov, Curr. Med. Chem., 2018, 25, 5432 – 5463.
275. Molecular Property Diagnostic Suite for Diabetes Mellitus (MPDSDM): An Integrated Web Portal for Drug Discovery and Drug Repurposing, A. S. Gaur, S. Nagamani, K. Tanneeru, D. Druzhilovskiy, A. Rudik, V. Poroikov, G. N. Sastry, J. Biomed. Inform., 2018, 85, 114-125
274 Differential Cationization of Fatty Acids with Monovalent Cations Studied by ESI-MS/MS and Computational Approach, B. S. Reddy, P. Pavankumar, L. Sridhar, S. Saha, G.N.Sastry, S. Prabhakar, Rapid Commun. Mass Spectrom., 2018, doi: 10.1002/rcm.8143.
273. CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds, A. A. Lagunin, V.I. Dubovskaja, A.V. Rudik, P.V. Pogodin, D.S. Druzhilovskiy, T. A. Gloriozova, D. A. Filimonov, G.N. Sastry, V. V. Poroikov, PLoS One,2018, 3: e0191838.
272. Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery, S. Nagamani, A. S. Gaur, K. Tanneeru, G. Muneeswaran, S.S. Madugula, MPDS Consortium, D. Druzhilovskiy, V.V.Poroikov, G.N. Sastry, SAR QSAR Environ. Res.,2017, 28, 913-926.
271. How good are publicly available web services that predict bioactivity profiles for drug repurposing? K. A. Murtazalieva, D. S. Druzhilovskiy, R. K. Goel, G. N. Sastry V.V. Poroikov, SAR QSAR Environ. Res., 2017, 28, 843-862.
270. A QSAR and molecular modeling study towards new lead finding: Polypharmacological approach to Mycobacterium tuberculosis, S. Janardhan; L. John; M. Prasanthi; V. Poroikov; G.N.Sastry, SAR QSAR Environ. Res.,2017, 28, 815-832.
269. Computational platform Way2Drug: from the prediction of biological activity to drug repurposing, D.S. Druzhilovskiy, A.V.Rudik, D.A.Filimonov, T.A.Gloriozova, A. A. Lagunin, A.V. Dmitriev, P.V. Pogodin, V.I. Dubovskaja, S.M.Ivanov, O.A.Tarasova, K.A.Murtazalieva, M. I. Semin, I. S. Maiorov, A. S. Gaur, G.N. Sastry, V. V. Poroikov, Russ. Chem. Bull.,2017,10, 1832-1841.
268. Targeting progesterone metabolism in breast cancer with L-proline derived new 14-azasteroids, J.Singh, R.Singh, P. Gupta, S. Rai, A.Ganesher, P.Badrinarayan, G.N.Sastry, R.Konwar, G.Panda, Bioorg. Med. Chem. 2017, 25, 4452-4463.
267. On the origin of spurious errors in many-body expansion for water cluster, S. Saha, M. R. Vivek, G. N Sastry, J. Chem. Sci., 2017,129, 515-531.
266. Web resources for Discovery and Development of New Medicines, V.M Bezhentsev; D.S.Druzhilovskiy, S.M.Ivanov, D.A.Filimonov, G.N.Sastry, V.V. Poroikov, Pharm Chem J., 2017,51, 91-99.
265. Assessing Therapeutic Potential of Molecules: Molecular Property Diagnostic Suite for Tuberculosis (MPDSTB). A. S. Gaur, A. Bhardwaj, A. Sharma, A.; L. John, M. R. Vivek, N. Tripathi, P. V. Bharatam, R. Kumar, S. Janardhan, A. Mori, A. Banerji, A. M. Lynn, A. J. Hemrom, A. Passi, A. Singh, A. Kumar, C. Muvva, C. Madhuri, C. Choudhury, A. D. Kumar, D. Pandit, D. R. Bharti, D. Kumar, A. Er. Singam, G. P. S. Raghava, H. Sailaja, H. Jangra, K. Raithatha, K. Tanneeru, K. Chaudhary, M. Karthikeyan, M. Prasanthi, N. Kumar, N. Yedukondalu, N. K. Rajput, P. S. Saranya, P. Narang, P. Dutta, R. V. Krishnan, R. Sharma, R. Srinithi, R. Mishra, S. Hemasri, S. Singh, S. Venkatesan, S. Kumar, U. C. A. Jaleel, V. Khedkar, Y. Joshi, G. N. Sastry, J. Chem. Sci.,2017, 129, 515-531.
264. CoMFA, CoMSIA, kNN MFA and docking studies of 1,2,4-oxadiazole derivatives as potent caspase-3 activators, A.Vaidya, A. K. Jain., B.R.P. Kumar, G. N. Sastry, S. K. Kashaw, R.K. Agrawal, Arab. J. Chem., 2017, 10, S3936-S3946.
263. Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study, S. Panigrahi, D. Umadevi and G. N. Sastry, J. Chem. Sci., 2016, 128, 1641-1649.
262. Modeling the permeability of drug-like molecules through the cell wall of Mycobacterium tuberculosis: an analogue based approach, S. Janardhan, M. Ram Vivek and G. N. Sastry, Mol. BioSyst., 2016,12, 3377-3384.
261. A First Principles Investigation of Histidine and its Ionic Counterparts, U. Purushotham, H. Zipse and G. N. Sastry,Theo. Chem. Acc., 2016, 135, 1-16.
260. Dynamic ligand-based pharmacophore modeling and virtual screening to identify Mycobacterial cyclopropane synthase inhibitors, C. Choudhury, U. D. Priyakumar and G. N. Sastry, J. Chem. Sci., 2016, 128, 719-732.
259. Cooperativity in Noncovalent Interactions, A. S. Mahadevi and G. N. Sastry, Chem. Rev., 2016,116, 2775-2825.
258. Design, synthesis and biological activity evaluation of novel pefloxacin derivatives as potential antibacterial agents, T. R. Allaka, N. Polkam, P. Rayam, S. Janardhan, G. N. Sastry, S. S. Kotapalli, R. Ummanni and J. S. Anireddy, Med. Chem. Res., 2016,25, 977-993.
257. Structural and Functional Diversities of the Hexadecahydro-1H-Cyclopenta[a] Phenanthrene Framework, a Ubiquitous Scaffold in Steroidal Hormones, C. Choudhury, U. D. Priyakumar and G. N. Sastry, Mol. Inform., 2016, 35, 145-157.
256. Structures and Energetics of Complexation of Metal Ions with Ammonia, Water and Benzene: A Computational Study, B. Sharma, Y. Indraneela and G. N. Sastry, J. Comp. Chem., 2016, 37, 992-1004.
255. Buckybowls as Adsorbents for CO2, CH4 and C2H2: Binding and Structural Insights from Computational Study, M. A. Hussain, D. Vijay and G. N. Sastry, J. Comp. Chem., 2016, 37, 366-377. [Selected as the cover page of Issue 3, January 2016]
254. Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase, Sharma R. and G.N. Sastry, PLoS ONE., 2015, 10(12): e0144294.
253. Quantifying cooperativity in water clusters: An attempt towards obtaining a generalized equation, S. Saha and G. N. Sastry, Mol. Phys., 2015, 113, 3031-3041.
252. Computational Design of Functionalized Imidazolate Linkers of Zeolitic Imidazolate Frameworks for Enhanced CO2 Adsorption, M. A. Hussain, Y. Soujanya and G. N. Sastry, J. Phys. Chem. C., 2015, 119, 23607–23618.
251. Graphane versus Graphene: A Computational Investigation of the Interaction of Nucleobases, Aminoacids, Heterocycles, Small Molecules (CO2, H2O, NH3, CH4, H2), Metal Ions and Oniom Ions, D. Umadevi and G. N. Sastry, Phys. Chem. Chem. Phys., 2015, 17, 30260-30269. [Selected as the inside front cover page of Issue 45, 2015]
250. Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other, S. Saha and G. N. Sastry, J. Phys. Chem. B., 2015, 119, 11121-11135.
249. Design and Synthesis of 3-(3-((9H-carbazol-4-yl) oxy)-2-hydroxypropyl)-2-phenylquinazolin-4(3H)-one derivatives to induce ACE inhibitory activity, R. Venkatesh, S. Kasaboina, H. K. Gaikwad, S. Janardhan, R. Bantu, L. Nagarapu, G. N. Sastry and S. K. Banerjee, Eur. J. Med. Chem., 2015, 96, 22-29.
248. Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase, C. Choudhury, U. D. Priyakumar and G. N. Sastry, J. Chem. Inf. Model., 2015, 55, 848-860. [Selected as the cover page of Issue 4, April 2015]
247. Luotonin-A based quinazolinones cause apoptosis and senescence via HDAC inhibition and activation of tumor suppressor proteins in HeLa cells, R. Venkatesh, M. J. Ramaiah, H. K. Gaikwad, S. Janardhan, R. Bantu, L. Nagarapu, G. N. Sastry, A. R. Ganesh and M. Bhadra, Eur. J. Med. Chem., 2015, 94, 87-101.
246. Molecular design of corrole-based D-p-A sensitizers for dye-sensitized solar cell applications,M. Srikanth, Y. Soujanya and G. N. Sastry, Int. J. Quantum Chem., 2015, 115, 745-752. [Selected as the cover page of Issue 12, June 2015]
245. Energy Decomposition Analysis of Cation-p, Metal Ion-Lone Pair, Hydrogen Bonded, Charge Assisted Hydrogen Bonded and p-p Interactions, B. Sharma, H. K. Srivastava, G. Gayatri and G. N. Sastry, J. Comp. Chem., 2015, 36, 529-538.
244. Design and Synthesis of Tröger’s Base Ditopic Receptors: Host-Guest Interactions, a Combined Theoretical and Experimental Study, M. B. Reddy, M. Shailaja, A. Manjula, J. Richard Premkumar, G. N. Sastry, K. Sirisha, and A. V. S. Sarma, Org. Biomol. Chem., 2015, 13, 1141-1149.
243. Theoretical investigation of anion (F-, Cl-) and cation (Na+) interactions with substituted benzene [C6H6-nYn (Y = -F, -CN, -NO2; n = 1-6)], Y. I. Neela and G. N. Sastry, Mol. Phys., 2015, 113, 137-148.
242. Estimating the Binding Ability of Onium Ions with CO2 and p Systems: A Computational Investigation, M. A. Hussain, A. S. Mahadevi and G. N. Sastry, Phys. Chem. Chem. Phys., 2015, 17, 1763-1775.
241. Molecular modeling P. Badrinarayan; C. Choudhury; G. N. Sastry in the book entitled "Systems and Synthetic Biology (S2B2)" Ed. by P. K. Dhar and V. Singh, Springer Press., 2015, 93-128.
240. Specificity Rendering ‘Hot-Spots’ for Aurora Kinase Inhibitor Design: The Role of Non-Covalent Interactions and Conformational Transitions, P. Badrinarayan and G. N. Sastry, PLoS ONE., 2014, 9(12): e113773.
239. Chemical examination of the soft coral Sinularia kavarattiensis and evaluation of anti-microbial activity, S. Rajaram, D. Ramesh, U. Ramulu, M. Anjum, P. Kumar, U. S. N. Murthy, M. A. Hussain, G. N. Sastry and Y. Venkateswarlu, Indian J. Chem., Sect A, 2014, 53B, 1086-1090.
238. Cation-Alkane Interaction, J. Richard Premkumar and G. N. Sastry, J. Phys. Chem. A., 2014, 118, 11388-11398.
237. 1:1 and 2:1 cocrystallizations of alkoxy-substituted naphthalene derivatives with octafluoronaphthalene through arene-perfluoroarene interactions, A. Hori, H. Takeda, J. Richard Premkumar and G. N. Sastry, J. Fluorine Chem., 2014, 168, 193-197.
236. Pyrazole derivatives as potent inhibitors of c-Jun N-terminal kinase: Synthesis and SAR studies, A. Doma, R. Kulkarni, R. Palakodety, S. Janardhan, G. N. Sastry and A. Garlapati,Bioorg. Med. Chem., 2014, 22, 6209-6219.
235. Saturated versus unsaturated hydrocarbon interactions with carbon nanostructures, D. Umadevi and G. N. Sastry, Front. Chem., 2014, DOI: 10.3389/fchem.2014.00075.
234. Noncovalent Interaction of Carbon Nanostructures, D. Umadevi, S. Panigrahi and G. N. Sastry, Acc. Chem. Res., 2014, 47, 2574-2581.
233. Evaluating the Cation Binding Strength and Selectivity of Calix [4] pyrroles: A Computational and ESI-MS/MS Study, C. Dinesh Kumar, B. Sharma, S. Prabhakar, K. Srinivas, Y. Soujanya and G. N. Sastry, Phys. Chem. Chem. Phys., 2014, 16, 17266-17271.
232. Modeling Chemical and Biological (Re)activity, R. Sharma, S. Saha, P. Badrinarayan and G. N. Sastry, CRIPS., 2014, 15, 9-14.
231. Quantifying Dispersion Interaction: A Study of Alkane and Alkene Dimers, J. Richard Premkumar, D. Umadevi and G. N. Sastry, Indian J. Chem., Sect A, 2014, 53, 985-991.
230. Molecular Dynamics Investigation of the Active Site Dynamics of Mycobacterial Cyclopropane Synthase during Various Stages of the Cyclopropanation Process, C. Choudhury, U. D. Priyakumar and G. N. Sastry, J. Struct. Biol., 2014, 187, 38-48. [Selected as the cover page of Issue 1, July 2014]
229. Feasibility of Carbon Nanomaterials as Gas Sensors: A Computational Investigation, D. Umadevi and G. N. Sastry, Curr. Sci., 2014, 106, 1224-1234.
228. Dipeptidyl Peptidase IV Inhibitors: A New Paradigm in Type 2 Diabetes Treatment, S. Janardhan and G. N. Sastry, Curr. Drug. Targets., 2014, 22, 600-621.
227. Informatics and Modelling Approaches in Drug Discovery, P. Badrinarayan and G. N. Sastry,APAS., 2014, 15, 25-41.
226. The trans opening of ethylene diamine tetra acetic acid bis anhydride (EDTAA) with cystine-di-OMe: one-step synthesis of bihelical systems, S. R. Naini, S. Ranganathan, J. S. Yadav, A. V. S. Sarma, K. V. S. Ramakrishna, R. Nagaraj, J. Richard Premkumar and G. N. Sastry, Tetrahedron Lett., 2014, 55, 1132-1135.
225. Reducing the Polyaromatic Hydrocarbons: The Capability and Capacity of Lithium, S. Panigrahi and G. N. Sastry, RSC Adv., 2014, 4, 14557-14563.
224. A Comprehensive Conformational Analysis of Tryptophan, Its Ionic and Dimeric Forms, U. Purushotham, and G. N. Sastry, J. Comp. Chem., 2014, 35, 595-610. [Selected as the cover page of Issue 8, March 2014]
223. The Exploration of Kemp's Tri Acid(KTA) as a Core for the Synthesis of 3- Fold Symmetric 23-Cyclophane, 22-Cyclophane and Novel Linker Directed Designs, S. Ranganathan, S. R. Naini, J. S. Yadav, K. V. S. Ramakrishna, G. N. Sastry, N. Shamala, G. Gayatri, K. B. Roy, RSC Adv., 2014, 4, 5322-5328.
222. Modulation of Hydrogen Bonding upon Ion Binding:Insights into Cooperativity, A. S. Mahadevi and G. N. Sastry, Int. J. Quantum Chem., 2014, 114, 145-153.
221. Synthesis, biological evaluation and molecular modeling of (E)-2-aryl-5-styryl-1,3,4-oxadiazole derivatives as acetylcholine esterase inhibitors, A. Kamal, A. B. Shaik, G. N. Reddy, C. G. Kumar, J. Joseph, G. B. Kumar, U. Purushotham, and G. N. Sastry, Med. Chem. Res., 2014, 23, 2080-2092.
220. Towards Understanding the Noncovalent Functionalization of Carbon Nanostructures: A Computational Perspective. D. Umadevi, S. Panigrahi and G. N. Sastry, ISRAPS Bulletin., 2013, 25, 35-43.
219. Stereoelectronic effect of curved aromatic structures: Favoring the unexpected endo conformation of benzylic-substituted sumanene. S. Higashibayashi, S. Onogi, H. K. Srivastava, G. N. Sastry, Y.-T. Wu and H. Sakurai, Angew. Chem. Int. Ed., 2013, 52, 7314-7316.
218. Impact of the chirality and curvature of carbon nano structure on their interaction with aromatics and aminoacids. D. Umadevi and G. N. Sastry, Chem. Phys. Chem., 2013, 14, 2570-2578.
217. Metabolite profiling and biological activities of bioactive compounds produced by Chrysosporium lobatum strain BK-3 isolated from Kaziranga National Park, Assam, India, C. G.Kumar, M. Poornima, P. Sujitha, J. Joseph, K. S. Babu, G. Suresh, K. V. S. Ramakrishna, U. Purushotham, G. N. Sastry and A. Kamal, Springer Plus., 2013, 2, 122-130. https://doi.org/10.1186/2193-1801-2-122.
216. Rational approaches towards lead optimization of kinase inhibitors: The issue of specificity.P. Badrinarayan and G. N. Sastry, Curr. Pharm. Des., 2013, 19, 4714-4738.
215. Conjugate acene fused buckybowls: Evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors. U. Purushotham and G. N. Sastry, Phys. Chem. Chem. Phys., 2013, 15, 5039-5048.
214. The book entitled Concepts and Methods in Modern Theoretical Chemistry, Two volume Set, R. Mahesh Kumar, D. Vijay and G. N. Sastry and V. Subramanian, Ed by S. K. Ghosh; P. K. Chattaraj, CRC Press Taylor and Francis Group., 2013, ISBN 9781466506237.
213. Analyzing Coordination preferences of Mg2+ complexes: Insights from computational and database study. Y. I. Neela, A. S. Mahadevi and G. N. Sastry, Struct. Chem., 2013, 24, 637-650.
212. First principles study and database analyses of structural preferences for Sodium Ion (Na+) solvation and coordination. Y. I. Neela, A. S. Mahadevi and G. N. Sastry, Struct. Chem., 2013, 24, 67-79.
211. Efficient estimation of MMGBSA based binding energies for DNA and aromatic furan amidino derivatives. H. K. Srivastava and G. N. Sastry, J. Biomol. Struct. Dyn., 2013, 31, 522-537.
210. Cation-p interaction: Its role and relevance in chemistry, biology and material science. A. Subha Mahadevi and G. N. Sastry, Chem. Rev., 2013, 113, 2100-2138.
209. Molecular dynamics investigation on a series of HIV protease inhibitors: Assessing the performance of MM-PBSA and MM-GBSA approaches. H. K. Srivastava and G. N. Sastry, J. Chem. Inf. Model., 2012, 52, 3088-3098.
208. Contrasting preferences of N and P substituted heteroaromatics towards metal binding: Probing the regioselectivity of Li+ and Mg2+ binding to (CH)6-m-nNmPn. B. Sharma, D. Umadevi and G. N. Sastry, Phys. Chem. Chem. Phys., 2012, 14, 13922–13932.
207. Metal ion binding with carbon nanotubes and graphene: Effect of chirality and curvature. D. Umadevi and G. N. Sastry, Chem. Phys. Lett., 2012, 549, 39-43.
206. Synthesis of novel alpha-amino acid functionalized 6-fluoro quinolones, their anti-bacterial activity and molecular docking studies. B P Venkat Lingaiah, T. Yakaiah, A. C. Shekhar, A. Ravi Kumar, G. Sathaiah, K. Raju, P Shanthan Rao, B. Narsaiah, K. Pranay Kumar, U. S. N. Murthy, U. Purushotham and G. N. Sastry, Indian. J. Chem. Sec B., 2012, 51, 969-980.
205. Research expedition of Prof. Eluvathingal D. Jemmis (Editorial). P. V. Bharatam, G. Frenking and G. N. Sastry, Theor. Chem. Acc., 2012, 131, 1164.
204. The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors. H. K. Srivastava, C. Choudhury and G. N. Sastry, Med. Chem., 2012, 8, 811-825. Full Artilce
203. FDA approved drugs complexed to their targets: Evaluating pose prediction accuracy of docking protocols. M. H. Bohari and G. N. Sastry, J. Mol. Model., 2012, 18, 4263-4274.
202. Modeling anti-HIV compounds: The role of analogue based approaches. H. K. Srivastava, M. Bohari and G. N. Sastry Curr. Comput.Aided Drug Des., 2012, 8, 224-248.
201. Trimethylsumanene: Enantioselective synthesis, substituent effect on bowl structure, inversion energy, and electron conductivity, S. Higashibayashi, R. Tsuruoka, Y. Soujanya, U. Purushotham, G. N. Sastry, S. Seki, T. Ishikawa, S. Toyota and H. Sakurai, Bull. Chem. Soc. Jpn., 2012, 85, 450-467.
200. Gold(I)-catalyzed unprecedented rearrangement reaction between 2-aminobenzaldehyde with propargyl amines: An expedient route to synthesis of 3-aminoquinolines Nitin T. Patil, Vivek S. Raut, Valmik S. Shinde, G. Gayatri and G. N. Sastry. Chem. Eur. J., 2012, 18, 5530-5535.
199. Synthesis of antihyperglycemic, alpha-glucosidase inhibitory and DPPH free radical scavenging furanochalcones, P. R. Rao, A. K. Tiwari, P. P. Reddy, K. S. Babu, A. Z. Ali, K. Madhusudana, S. B. Agwane, P. Badrinaryan, G. N. Sastry and J. M. Rao, Med. Chem. Res., 2012, 21, 760-774.
198. Deorphanization of malonyl CoA: ACP transacylase drug target in Plasmodium falciparum (PfFabD) using bacterial antagonists: A ‘Piggyback’ approach for antimalarial drug discovery. M. A. L. Sreshty, A. Surolia, G. N. Sastry and U. S. N. Murty, Mol. Inf., 2012, 31, 281-299.
197. The nucleotide, inhibitor and cation binding sites of P-type II ATPases. M. Chourasia and G. N. Sastry Chem. Bio. & Drug Des., 2012, 79, 617-627. [Selected as the cover page of Issue 5, May 2012]
196. The significance of the alkene size and nature of metal ion in metal-alkene complexes: A theoretical study. J. Richard Premkumar, D. Vijay and G. N. Sastry, Dalton Trans., 2012, 41, 4965-4975.
195. An antimony(V) substituted keggin heteropolyacid, H4PSbMo11O40: Why is its catalytic activity in oxidation reactions so different from that of H4PVMo11O40? H. Goldberg, D. Kumar, G. N. Sastry, G. Leitus and R. Neumann, J. Mol. Cata. A: Chem., 2012, 356, 152-157.
194. Hydrogen bonded networks in formamide [HCONH2] n (n=1-10) clusters: A computational exploration to preferred aggregation patterns, A. S. Mahadevi, Y. I. Neela and G. N. Sastry, J. Chem. Sci., 2012, 124, 35-42.
193. Computational approaches towards modeling finite molecular assemblies: Role of cation-pi, pi-pi and hydrogen bonding interactions, A. S. Mahadevi and G. N. Sastry, in the book entitled "Practical aspects of computational chemistry I: An overview of the last two decades and current trends" Ed. by Prof. J. Leszczynski, Dr. M. K. Shukla, Prof. H. de Rode Springer press, 2012, 517-555.
192. Where to bind in buckybowls? The dilemma of a metal ion. D. Vijay, H. Sakurai, V. Subramanian and G. N. Sastry, Phys. Chem. Chem. Phys., 2012,14, 3057-3065.
191. Mechanism of S-oxygenation by a cysteine dioxygenase model complex, D. Kumar, G. N. Sastry, D. P. Goldberg and S. P. de Visser, J. Phys. Chem. A., 2012, 116, 582-591,
190. Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes, D. Kumar, G. N. Sastry and S. P. de Visser, J. Phys. Chem. B., 2012, 116, 718–730.
189. Exploration of conformational and quantum chemical investigation of L-Tyrosine dimers, anions, cations and zwitterions, U. Purushotham and G. N. Sastry, Theor. Chem. Acc., 2012, 131, 1093-1103,
188. Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach, P. Badrinarayan and G. N. Sastry, J. Mol. Graph. Model., 2012, 34, 89-100. [Most downloaded paper]
187. A computational investigation and the conformational analysis of Dimers, Anions, Cations and Zwitterions of L-Phenylalanine, U. Purushotham, D. Vijay and G. N. Sastry, J. Comput. Chem., 2012, 33, 44-59.
186. Study of diversity and similarity of large chemical databases using tanimoto measure, A. S. Rao, S. D. Bhavani, T. S. Rani, S. B. Raju and G. N. Sastry, Communications in Computer and Information Science., 2011, 157, 40-50.
185. Local and global intrinsic dimensionality estimation for better chemical space representation,M. H. Shukur, T. S. Rani, S. D. Bhavani, G. N. Sastry and S. B. Raju, Multi-disciplinary Trends in Artificial Intelligence., 2011, 7080, 329-338.
184. Correlating binding site residues of the protein and ligand features to its functionality, B. R. Reddy, T. S. Rani, S. D. Bhavani, S. B. Raju and G. N. Sastry, Swarm, Evolutionary, and Memetic Computing., Part II, 2011, 7077, 166-173.
183. Evaluating the efficacy of amino acids as CO2 capturing agents: A first principles investigation, M. A. Hussain, Y. Soujanya and G. N. Sastry, Environ. Sci. Technol., 2011, 45, 8582–8588.
182. A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n = 1 - 15), A. S. Mahadevi, Y. I. Neela and G. N. Sastry, Phys. Chem. Chem. Phys., 2011, 13, 15211-15220.
181. Viability of clathrate hydrates as CO2 capturing agents: A theoretical study, H. K. Srivastava and G. N. Sastry, J. Phys. Chem. A., 2011, 115, 7633–7637.
180. Quantum mechanical study of physisorption of nucleobases on carbon materials: Graphene versus carbon nanotubes, D. Umadevi and G. N. Sastry, J. Phys. Chem. Lett., 2011, 2, 1572-1576.
179. Molecular and ionic interaction with graphene nanoflakes: A computational investigation of CO2, H2O, Li, Mg, Li (+), Mg (2+) interaction with polycyclic aromatic hydrocarbons. D. Umadevi andG. N. Sastry, J. Phys. Chem. C., 2011, 115, 9656–9667.
178. Effect of solvation onion binding to imidazole and methyl imidazole, B. Sharma, J. S. Rao and G. N. Sastry J. Phys. Chem. A.,2011, 115, 1971–1984.
177. Sequence, structure, and active site analysis of p38 MAP kinase: Exploiting DFG-out conformation as a strategy to design new Type II leads, P. Badrinarayan and G. N. Sastry, J. Chem. Inf. Model., 2011, 51, 115–129.
176. Comparison of computational methods to model DNA minor groove binders, H. K. Srivastava, M. Chourasia, D. Kumar and G. N. Sastry, J. Chem. Inf. Model., 2011, 51, 558-571.
175. Aromatic – Aromatic Database, A2ID: An analysis of aromatic networks in proteins, M. Chourasia, G. M. Sastry and G. N. Sastry, Int. J. Biol. Macromol., 2011, 48, 540-552.
174. Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA2 inhibitors, P. Badrinarayan, P. Srivani and G. N. Sastry, J. Mol. Model., 2011, 17, 817-831.
173. The impact of basis set superposition error on the structure of p-p dimers. D. Vijay, H. Sakurai and G. N. Sastry, Int. J. Quantum Chem., 2011, 111, 1893-1901.
172. Analysis of HIV protease binding pockets based on 3D shape and electrostatic potential descriptors, A. S. Reddy, V. Jallahalli, R. Garg, X. Zhang, G. N. Sastry, S. Kumar, Chem. Biol. Drug. Des., 2011, 77, 137–151.
171. A theoretical study on interaction of cyclopentadienyl ligand with akali and alkaline earth metals, A. S. Mahadevi and G. N. Sastry, J. Phys. Chem. B., 2011, 115, 703-710.
170. Differentiation of isomeric 2-aryldimethyl tetrahydro-5-quinolones by electron ionization and electron spray ionization mass spectrometry, C. D. Kumar, N. V. Chary, V. A. Dinesh, S. P. Reddy, K. Srinivas, G. Gayatri, G. N. Sastry and S. Prabhakar, Rapid Commun. Mass Spectrom., 2011, 25, 2815–2827.
169. Analogue based approaches in anticancer compound modelling: The relevance of QSAR models, M. Bohari, H. K. Srivastava and G. N. Sastry, Org. Med. Chem. Lett., 2011, 1, 3.
168. Carbazole-pyrrolo[2,1-c] [1,4] benzodiazepine conjugates: Design, synthesis, and biological evaluation, A. Kamal, R. V. Shetti, M. J. Rmaiah, P. Swapna, K. S. Reddy, A. Mallareddy, M. P. N. Rao, M. Chourasia, G. N. Sastry, A. Juvekar, S. Zingde, P. Sarma, S. N. Pushpavalli, M. P. Bhadra,Med. Chem. Comm., 2011, 2, 780-788.
167. Virtual high-throughput screening in new lead identification, P. Badrinarayan and G. N. Sastry, Comb. Chem. High Thr. Scr., 2011, 14, 840-860.
166. Propargyl/Methyl furanosides as potential glycosyl donors, S. R. Vidadala, G. Gayatri, G. N. Sastry and S. Hotha, Chem. Comm., 2011, 47, 9906-9908.
165. Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation, R. Latifi, L. Tahsini, D. Kumar, G. N. Sastry, W. Nam and S. P. de Visser, Chem. Comm., 2011, 47, 10674-10676.
164. Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)–Oxo porphyrin cation radical oxidants, D. Kumar, G. N. Sastry and S. P. de Visser, Chem. Eur. J., 2011, 17, 6196–6205.
163. Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes, M. Nagaraju and G. N. Sastry, J. Mol. Model., 2011, 17, 1801–1816.
162. Hydrogen bonding in water clusters and their ionized counterparts, Y. I. Neela, A. S.Mahadevi, G. N. Sastry, J. Phys. Chem. B., 2010, 114, 17162-17171.
161. Ab initio investigation of benzene clusters: Molecular tailoring approach, A. S. Mahadevi, A. P. Rahalkar, S. R. Gadre, G. N. Sastry, J. Chem. Phys., 2010, 133, 164308.
160. Steric factors override thermodynamic driving force in regioselectivity of proline hydroxylation by propyl-4-hydroxylase, B. Karamzadek, D. Kumar, G. N. Sastry, S. P. de Visser,J. Phys. Chem. A., 2010, 114, 13234–13243.
159. What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants? D. Kumar, B. Karamzadeh, G. N. Sastry, S. P. de Visser, J. Am. Chem. Soc., 2010, 132, 7656–7667.
158. Protecting-Group Directed Stereoselective Intramolecular Nozaki-Hiyama-Kishi Reaction: A Concise and Efficient Total Synthesis of Amphidinolactone A, Debendra K. Mohapatra, P. P. Das, M. R. Pattanayak, G. Gayatri, G. N. Sastry, J. S. Yadav, Eur. J. Org. Chem., 2010, 25, 4775-4784.
157. Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via ‘click’ chemistry and their DNA-binding studies, A. Kamal, N. Shankaraiah, Ch. R. Reddy, S. Prabhakar, N. Markandeya, H. K. Srivastava, G. N. Sastry, Tetrahedron., 2010, 66, 5498-5506.
156. Triply bridged (1,3,5) cyclophanes from cystine and lanthionine linkers—a comparison, S. Ranganathan, P. Venkateshwarlu, S. M. Babu, N. S. Reddy, S. J. Basha, A. V. S. Sarma, D. Vijay, G. N. Sastry, Tetrahedron., 2010, 66, 3923-3929.
155. Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole–pyrrolo [2,1-c] [1,4] benzodiazepine conjugates, A. Kamal, K. S. Reddy, M. N. A. Khan, R. V. C. R. N. C. Shetti, M. J. Ramaiah, S. N. C. V. L. Pushpavalli, C. Srinivas, M. Pal-Bhadra, M. Chourasia, G. N. Sastry, A. Juvekar, S. Zingde, M. Barkume, Bioorg. Med. Chem., 2010, 18, 4747-4761.
154. Synthesis and Theoretical studies on energetics of novel N- and O- perfluoroalkyl Triazole Tagged Thienopyrimidines – Their Potential as Adenosine Receptor Ligands, B. Sirisha, B. Narsaiah, T. Yakaiah, G. Gayatri, G. N. Sastry, M. R. Prasad, A. R. Rao, Euro. J. Med. Chem., 2010,45,1739-1745.
153. The cooperativity of cation–p and p–p interactions, D. Vijay, G. N. Sastry, Chem. Phys. Lett.,2010, 485, 235-242.
152. On the Measures of Aromaticity, G. N. Sastry, P. Kolandaivel, P. Venuvanalingam, in the book entitled "Aromaticity and Metal Clusters" Ed. P.K. Chattaraj, CRC Press, Taylor and Francis Group, Chapter 2, pp 31-53, ISBN: 9781439813348, 2010.
151. Comparative study on fomamide-water complex. M. Nagaraju and G. N. Sastry, Int. J. Quantum Chem., 2010, 110, 1994–2003.
150. Quinazolinone linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates: Design, synthesis and biological evaluation as potential anticancer agents, A. Kamal, E. V. Bharathi, M. J. Ramaiah, D. Dastagiri, J. S. Reddy, A. Viswanath, F. Sultana, S. N. C. V. L. Pushpavalli, M. Pal-Bhadra, H. K.Srivastava, G. N. Sastry, A. Juvekar, S. Sen, S. Zingde, Bioorg. Med. Chem., 2010, 18, 526-542
149. Estimating Regio and Stereoselectivity in [4+2] Cycloadditions of Vinyl Substituted Cyclic Dienes with Maleic Anhydride. G. Gayatri and G. N. Sastry, J. Phys. Chem. A., 2009, 113,12013-12021.
148. Total syntheses and absolute stereochemistry of decarestrictines C1 and C2. D. K. Mohapatra, G. Sahoo, D. K. Ramesh, J. S. Rao and G. N. Sastry, Tetrahedron Lett., 2009, 50, 5636-5639.
147. Theoretical studies on inclusion complexes of cyclodextrins. M. Nagaraju and G. N. Sastry, J. Phys. Chem. A., 2009, 113, 9533-9542.
146. Explicit Solvent Effect on Cation-p Interactions: A First Principle Investigation. J. Srinivasa Rao, Hendrik Zipse and G. N. Sastry, J. Phys. Chem. B., 2009, 113, 7225–7236.
145. The Performance of Computational Techniques in Locating the Charge Separated Intermediates in Organocatalytic Transformations, Y. Wei, B. Sateesh, B. Maryasin G. N. Sastry and H. Zipse, J. Comput. Chem., 2009, 30, 2617-2624.
144. Structural and Energetic Preferences of s, p, and Bidentate Cation Binding (Li+, Na+, and Mg2+) to Aromatic Amines (Ph-(CH2)n-NH2, n ) 2-5): A Theoretical Study, J. Srinivasa Rao and G. N. Sastry, J. Phys. Chem. A., 2009, 113, 5446–5454.
143. Remarkable enhancement in the DNA-binding ability of C2-fluoro substituted pyrrolo[2,1-c][1,4]benzodiazepines and their anticancer potential, A. Kamal, Rajender, D. R. Reddy, M. K. Reddy, G. Balakishan, T. B. Shaik, M. Chourasia and G. N. Sastry, Bioorg. Med. Chem., 2009, 17, 1557-1572.
142. Potential choline kinase inhibitors: A molecular modeling study of bis-quinolinium compounds, P. Srivani, and G. N. Sastry, J. Mol. Graph. Mod., 2009, 27, 676-688.
141. Cyclotriphosphazene Ring as a Platform for Multiporphyrin Assemblies, M. R. Rao, G. Gayatri, Amit Kumar and G. N. Sastry, Chem. Eur. J., 2009, 15, 3488-3496.
140. Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, G. N. Sastry, in the book entitled "Chemical Reactivity Theory: A Density Functional View " Ed. P.K. Chattaraj, CRC Press, Taylor and Francis Group, Chapter 3, pp 23-37, ISBN: 9781420065435, 2009.
139. Estimating the stereoinductive potential of cinchona alkaloids with a prochiral probe approach, Y. Wei, G. N. Sastry and H. Zipse Org. Lett., 2008, 10, 5413-5416.
138. Effects of meso-substituents and core-modification on photophysical and electrochemical properties of porphyrin–ferrocene conjugates, Smita Rai, G. Gayatri, G. N. Sastry and M. Ravikanth, Chem. Phys. Lett., 2008, 467, 179–185.
137. Subtype selectivity in phosphodiesterase 4 (PDE4): A bottleneck in rational drug design, P. Srivani, D. Usharani, E. D. Jemmis and G. N. Sastry, Curr. Pharm. Design., 2008, 14, 3854-3872.
136. On the cooperativity of cation-pi and hydrogen bonding interactions, D. Vijay, H. Zipse and G. N. Sastry, J. Phys. Chem. B., 2008, 112, 8863-8867.
135. A Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+, J. Srinivasa Rao, T. C. Dinadayalane, Jerzy Leszczynski and G. N. Sastry, J. Phys. Chem. A., 2008, 112, 12944-12953.
134. Further shortening of the C-C single bond in substituted tetrahedranyltetrahedrane systems: An energy decomposition analysis, G. Gayatri, Y. Soujanya, I. Fernandez, G. Frenking and G. N. Sastry, J. Phys. Chem. A., 2008, 112, 12919-12924.
133. pH Dependence of a 310-Helix versus a Turn Helix in the M-Loop Region of PDE4: Observations on PDB Entries and an Electronic Structure Study. D. Usharani, P. Srivani, G. N. Sastry and E. D. Jemmis , J. Chem. Theory Comput., 2008, 4, 974-984.
132. Protein Ligand Intreraction Database (PLID): Datamining Analysis of Structure-Function Relationships, A. S. Reddy, H.S.D. Amarnath, R. S. Bapi, G. M. Sastry and G. N. Sastry, Comput. Biol. Chem., 2008, 32, 387-390.
131. Methyl Cation Affinities of Commonly Used Organocatalysts, Y. Wei, G. N. Sastry and H. Zipse, J. Am. Chem. Soc., 2008, 130, 3473-3477.
130. Assessment of Theoretical Methods for the calculation of Methyl Cation Affinities, Y. Wei, T. Singer, G. N. Sastry and H. Zipse , J. Comp. Chem., 2008, 29, 291-297.
129. Exploring the size dependence of cyclic and acyclic-systems on cation-pi binding, D. Vijay and G. N. Sastry, Phys. Chem. Chem. Phys., 2008, 10, 582-590.
128. Molecular modeling studies of phenoxypyrimidinyl imidazoles as p38 kinase inhibitors using QSAR and docking, G. K Ravindra, G. Achaiah and G. N. Sastry, Eur. J. Med. Chem., 2008, 43, 830-838.
127. Differentiation of diastereomeric N-aryltetrahydropyrano / tetrahydrofuranochromenyl-amines under electron ionization and chemical ionization conditions, G. S. Ramanjaneyulu, S. Prabhakar, G. Bhaskar, A. Venkatesham, K. Nagaiah, R. Nageswara Rao, Y. Soujanya and G. N. Sastry, Rapid Comm. Mass Spectrom., 2007, 21, 3511-3519.
126. Cation-p interations of bare and coordinately saturated metal ions: contrasting structural and energetic characteristics, A. S. Reddy, H. Zipse and G. N. Sastry, J. Phys. Chem. B., 2007, 111, 11546-11553.
125. Metal ion binding with dehydroannulenes - Plausible two dimensional molecular sieves, B.Sateesh, Y.Soujanya and G.N.Sastry, J. Chem. Sci., 2007, 119, 509-515.
124. Synthesis, structure analysis, and antibacterial activity of some novel 10-substituted 2-(4-piperidyl/phenyl)-5,5-dioxo [1,2,4] triazolo[1,5-b] [1,2,4] benzothiadiazine derivatives, Ahmed Kamal, M. Naseer A. Khan, K. Srinivasa Reddy, K. Rohini, G. N. Sastry, B. Sateesh and B. Sridhar, Bioorg. Med. Chem. Lett., 2007, 17, 5400-5405.
123. Virtual Screening in Drug Discovery – A Computational Perspective, A. S. Reddy, S. Priyadarshini Pati, P. Praveen Kumar, H.N. Pradeep and G. N. Sastry, Curr. Protein Pept. Sci., 2007, 8, 329-351.
122. Theoretical elucidation of the antioxidant mechanism of 1,3-dihydro-1-Methyl-2H- imidazole-2-selenol (Msel), Y.Soujanya and G.N.Sastry Tetrahedron Lett., 2007, 48, 2109-2112.
121. Diphenic Acid as a General Conformational Lockin the Design of Bihelical Structures I. L. Karle, P. Venkateshwarlu, R. Nagaraj, A. V. S. Sarma, D.Vijay, G. N. Sastry, and S. Ranganathan,Chem. Eur. J., 2007, 13, 4253-4263.
120. Hydrogen Bonding in Trivinyl Monomers: Implications for Inclusion Complexation and Polymerization, Sunita S. Satav, Rohini N. Karmalkar, Mohan G. Kulkarni, Nagaraju Mulpuri, and G. N. Sastry, Macromolecules., 2007, 40, 1824-1830.
119. Molecular modeling studies of pyridopurinone derivatives—Potential phosphodiesterase 5 inhibitors, P. Srivani, E. Srinivas, R. Raghu, and G. N. Sastry, J. Mol. Graph. Model., 2007, 26, 378–390.
118. Differentiation of diastereomeric conduramine derivatives under electron ionization and chemical ionization mass spectral conditions, G. S. Ramanjaneyulu, S. Prabhakar, G. Bhaskar, M. Vairamani, J. S. Yadav, V. S. R. Murty, Y. Soujanya, and G. N. Sastry, Rapid Commun. Mass Spectrom., 2007, 21, 579-588.
117. Towards design of the smallest planar tetracoordinate carbon and boron systems, B. Sateesh, A. Srinivas Reddy and G. N. Sastry, J. Comp. Chem., 2007, 28, 335-343. (Special issue on “Chemical Bonding After 90 Years”) .
116. A DFT study on core-modified porphyrin isomers, Y. Soujanya, M. Punnagai, B.Sateesh andG. N. Sastry, Int. J. Quantum Chem., 2007, 107, 134-151.
115. Cation – Aromatic Database (CAD), A. Srinivas Reddy, G. Madhavi Sastry and G. N. Sastry,Proteins: Struct. Funct. Bioinform., 2007, 67, 1179-1184.
114. Strategies to Design Pyrazolyl Urea Derivatives for p38 Kinase Inhibition: A Molecular Modeling Study, G. K. Ravindra, P. Srivani, G. Achaiah and G. N. Sastry, J. Comput. Aided Mol. Des., 2007, 25, 155-166.
113. Editorial for Special Issue on Computer Aided Drug Design and Chemoinformatics, G. N. Sastry, Ind. J. Chem., 2006.
112. A computational study on p and s modes of metal ion binding to heteroaromatics (CH)5-mXm and (CH)6-mXm (X=N and P): Contrasting preferences between nitrogen and phosphorous substituted rings, D. Vijay and G. N. Sastry, J. Phys. Chem. A., 2006, 110, 10148-10154.
111. A Highly Regioselective Synthesis of 1-N-Methyl-spiro-[2,3''']- oxindole-spiro-[3,2'']indane-1'', 3''-dione-4-arylpyrrolidines through 1,3-Dipolar Cycloaddition Protocol, A. R. Suresh Babu, R. Raghunathan, G. Gayatri and G. N. Sastry, J. Heterocyclic. Chem., 2006, 43, 1467-1472.
110. Formation of linear polymers with pendant vinyl groups via inclusion complex mediated polymerization of divinyl monomers, S. S. Satav, R. N. Karmalkar, M. G. Kulkarni, N. Mulpuri and G. N. Sastry, J. Am. Chem. Soc.,2006, 128, 7752-7753.
109. Reply to “From Subtle to Substantial: Role of Metal Ions on p-p Interactions”, A. S. Reddy, D. Vijay, G. M. Sastry and G. N. Sastry, J. Phys. Chem. B., 2006, 110, 10206-10207.
108. 2D and 3D Quantitative Structure-Activity Relationship Studies on a Series of bis-Pyridinium Compounds as Choline Kinase Inhibitors, S. Janardhan, P. Srivani and G. N. Sastry, QSAR & Comb. Sci., 2006, 25, 860 – 872.
107. Regioselective aminoethylation in 1,4-Benzodiazepin-2-one Under Conventional Heating And Microwave Irradiation,Jitendra Kumar Mishra and G. Panda, J. S. Rao and G. N. Sastry,Tetrahedron Lett., 2006, 47, 3357-3360.
106. Choline Kinase: An important target for cancer, S. Janardhan, P. Srivani and G. N. Sastry,Curr. Med Chem., 2006, 13, 1169-1186.
105. DSTHO: Database of siRNAs targeted at human oncogenes: A Statistical Analysis,R. Dash, S. S. Moharana, A. S. Reddy, G. M. Sastry and G. N. Sastry, Int. J. Biol. Macromol., 2006, 38, 65–69.
104. Homology modeling of membrane proteins: A critical assessment, Ch. S. Reddy, K. Vijayasarathy, E. Srinivas, G. M. Sastry, and G. N. Sastry, Comput. Biol. Chem., 2006, 30, 120-126.
103. From Subtle to Substantial: Role of Metal Ions on pi-pi Interactions, A. S. Reddy, D. Vijay, G. M. Sastry and G. N. Sastry, J. Phys. Chem. B., 2006, 110, 2479-2481.
102. Novel targets for anti-inflammatory and anti-arthritic agents, R. Kulkarni, G. Achaiah and G. N. Sastry, Curr. Pharm. Design., 2006, 12, 2437-2454.
101. Active- site acidic residues and structural analysis of human aromatase: molecular modeling study based on mammalian CYP 2 C, J. N. Murthy, M. Nagaraju, G. M. Sastry, A. R. Rao and G. N. Sastry, J. Comput. Aided Mol. Des., 2006, 19, 857-870.
100. Computational studies on siblings en-route to fullerenes: Study of curved polycyclic aromatic hydrocarbons, G. N. Sastry, J. Mol. Struct. (Theochem)., 2006, 771, 141-147. (Invited article for the WATOC special issue)
99. Generation of regiospecific carbanions under electrospray ionisation conditions and their selectivity in ion-molecule reactions with CO2, M. K. Kumar, B. Sateesh, S. Prabhakar, G. N. Sastry,M. Vairamani, Rapid Comm. Mass Spec., 2006, 20, 987-993.
98. Diastereoselective Baylis-Hillman reaction: first use of sugar-derived a, ß-unsaturated d-lactone as a chiral Michael accepto, P. R. Krishna, P. Srinivas Reddy, M. Narsingam, B. Sateesh and G. N. Sastry, Syn Lett., 2006, 4, 595-599.
97. The proton affinity of five membered heterocyclic amines: An assessment of computational procedures, J. S. Rao and G. N. Sastry, Int. J. Quantum Chem., 2006, 106, 1217-1224.
96. Recent advances in molecular modeling and medicinal chemistry aspects of phospho-glycoprotein, E. Srinivas, J. N. Murthy, A. R. Rao and G. N. Sastry, Curr. Drug Metab., 2006, 7, 205-212.
95. Understanding the structural requirements of triarylethane analogues towards PDE-IV inhibitors: A molecular modeling study, P. Srivani, K. Kiran and G. N. Sastry, Ind. J. Chem. A., 2006,45A, 68-76 (Special issue on CADD and Chemoinformatics, edited by G.N. Sastry and P.V. Bharatam).
94. A Comprehensive Theoretical Study towards the Accurate Proton Affinity Values of Naturally Occurring Amino Acid, T. C. Dinadayalane, G. N. Sastry and J. Leszczynski, Int. J. Quantum Chem.,2006, 106, 2920-2933.
93. Hard-soft acid-base (HSAB)principle and difference in d-orbital configurations of metals explain the regioselectivity of nucleophilic attack to a carbinol in fridles craftsreaction catalyzed by lewis and protonic acids, G. Panda, J. K. Mishra, S. Siddiqui, T. C. Dinadayalane and G. N. Sastry, Ind. J. Chem. B., 2006, 45B, 276-287.
92. Bioinformatics - What is it?, A. Gupta, and G. N. Sastry, Sci. Soc., 2006, 3, 29-36.
91. Structural and active site analysis of plasmepsins of plasmodium falciiparum; Potential anti-malarial targets., R. Bhargavi, G. M. Sastry, U. S. N. Murty and G. N. Sastry, Int. J. Biol. Macromol., 2005, 37, 73-84.
90. Bottlenecks in the prediction of regioselectivity of [4+2] cycloaddition reactions: An assessment of the reactivity descriptors, G. Gayathri and G. N. Sastry, J. Chem. Sci., 2005, 117, 573-582.
89. Proton binding sites and conformational analysis of H+K+-ATPase: M. Chourasia, G. M. Sastry and G. N. Sastry, Biochem. Biophysic. Res. Commun., 2005, 336, 961-966.
88. Peculiar basis set dependence of the energetics of C2S2H2 isomers. In search of adequate and affordable basis set for routine calculation: D. Vijay and G. N. Sastry, J. Mol. Struct. (Theochem).,2005, 732, 71-78.
87. Competitive Diels-Alder Reactions: Cyclopentadiene and Phospholes with Butadiene, T. C. Dinadayalane, G. Gayatri, G. N. Sastry and J. Leszczynski, J. Phys. Chem. A., 2005, 109, 9310-9323.
86. Cation [M=H+, Li+, Na+, K+, Ca+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: A theoretical study, A. S. Reddy and G. N. Sastry, J. Phys. Chem. A., 2005, 109, 8893-8903.
85. A density functional theory study on the porphyrin isomers: Effect of meso-bridge length, relative stabilities, cis-trans isomerism, M. Punnagai, B. Satheesh and G. N. Sastry, ARKIVOC., 2005, 3, 258-283. (invited article for Dr. A.V. Rama Rao 70th Birthday issue).
84. Relative energies of C2O2H2 isomers and their ionized counterparts: Possibility of bond stretch isomerism, D. Vijay and G. N. Sastry, J. Mol. Struct. (Theochem)., 2005, 714, 199-207.
83. A Lipophilic Hexa-Porphyrin Assembly Supported on a Stannoxane Core, V. Chandrasekhar, S. Nagendran, R. Azhakar, M. R. Kumar, A. Srinivasan, K. Ray, T. K. Chandrashekar, C. Madhavaih, S. Verma, U. D. Priyakumar and G. N. Sastry, J. Am. Chem. Soc., 2005, 127, 2410-2411.
82. The effect of spacer chain length on ion binding to bidentate a,w-diamines: Contrasting ordering for H+ and Li+ ion affinities, M. K. Kumar, J. S. Rao, S. Prabhakar, M. Vairamani, and G. N. Sastry, Chem. Commun., 2005, 1420-1422.
81. Exploration of C6H6 Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers, T. C. Dinadayalane, U. D. Priyakumar and G. N. Sastry, J. Phys. Chem. A., 2004, 108, 11433-11448.
80. Aromatase Inhibitors: A new paradigm in breast cancer, N. Murthy, A. R. Rao and G. N. Sastry, Curr. Med. Chem. –Anti-Cancer Agents., 2004, 4, 523-534.
79. A Theoretical Study on the Porphyrin Isomers and their Core-modified Analogs: cis-trans Isomerism, Tautomerism and Relative Stabilities, M. Punnagai, S. Joseph and G. N. Sastry, J. Chem. Sci., 2004, 116, 271-283.
78. Density Functional Theory Study on the Effect of Substitution and Ring Annelation to the Rim of Corannulene, T. C. Dinadayalane, S. Deepa, A. Srinivas Reddy and G. N. Sastry, J. Org. Chem., 2004, 69, 8111-8114.
77. Theoretical study on the structure and stability of ring inverted porphyrin isomers, M. Punnagai and G. N. Sastry, J. Mol. Struct. (Theochem)., 2004, 684, 21-28.
76. Characterization of calcium and magnesium binding domains of human5-Lipoxygenase, P.H. Bindu, G.M. Sastry, G. N. Sastry, Biochem. Biophysic. Res. Commun., 2004, 320, 461-467.
75. Design, Synthesis and Cytotoxic Studies on the Simplified Oxy analog of Eleutherobin, S. Chandrasekhar, V. Jagadeshwar, Ch. Narsimhulu, M. Sarangapani, D. Krishna, J. Vidyasagar, Dolly Vijay and G. N. Sastry, Bioorg. Med. Chem. Lett., 2004, 14, 3687-3689.
74. Facile valence isomerization among bis(silacyclopropenyl), disila(Dewar benzene) and disilabenzvalene, U. D. Priyakumar, M. Punnagai and G. N. Sastry, J. Organomet. Chem., 2004, 689, 1284-1287.
73. Structural and Conformational Changes Concomitant with the E1-E2 transition in H+K+-ATPase: A Comparative Protein Modeling study, P. H. Bindu, G. M. Sastry, U. S. Murty, G. N. Sastry, Biochem. Biophysic. Res. Commun., 2004, 319, 312-320.
72. Development of predictive models of p-facial selectivity: A critical study of nucleophilic addition to sterically unbiased ketones, U. D. Priyakumar, G. N. Sastry and G. Mehta, Tetrahedron.,2004, 60, 3465-3472.
71. Design of neutral hydrocarbons having a planar tetracoordinate carbon, U. D. Priyakumar and G. N. Sastry, Ind. J. Chem. A.,2004, 43A, 455-457.
70. The Design of molecules containing planar tetracoordinate carbon, U. D. Priyakumar, A. S. Reddy and G. N. Sastry, Tetrahedron Lett., 2004, 45, 2495-2498.
69. A Computational study of cation-p interactions in polycyclic systems: Exploring the dependence on the curvature and electronic factor, U. D. Priyakumar, M. Punnagai, G. P. Krishna Mohan, and G. N. Sastry, Tetrahedron.,2004, 60, 3037-3043.
68. C21H9Z (Z = -3 to +3): A theoretical study on the redox behavior of C3 symmetric fragment of C60, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem)., 2004, 674, 69-75.
67. A System with three contiguous planar tetracoordinate carbons is viable: A computational study on C6H62+ isomer, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett., 2004, 45, 1515-1517.
66. Density functional theory study of the Diels-Alder reactivities of [b]-annelated five membered dienes, M. Punnagai, T. C. Dinadayalane and G. N. Sastry., J. Phys. Org. Chem., 2004, 17, 152-161.
65. Basis set and method dependence of the relative energies of C2S2H2 isomers, D. Vijay, U. D. Priyakumar and G. N. Sastry, Chem. Phys. Lett., 2004, 383, 192-197.
64. Density functional theory study on dimerizations of phospholes, T. C. Dinadayalane and G. N. Sastry, Organometallics., 2003, 22, 5526-5533.
63. On the use of NICS criterion to evaluate aromaticity in heteroaromatics involving III and IV row main group elements, A. Saieswari, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem)., 2003, 663, 145-148.
62. Isolated pentagon rule in buckybowls: A computational study on thermodynamic stabilities and bowl-to-bowl inversion barriers, T. C. Dinadayalane and G. N. Sastry, Tetrahedron., 2003, 59, 8347-8351.
61. Organic chemists conquer the synthesis of C60, G. N. Sastry, Curr. Sci., 2003, 125-126.
60. Cation-p Interactions of Curved Polycyclic Systems: M+ (M = Li and Na) Ion Complexation with Buckybowls, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett., 2003, 44, 6043-6046.
59. Ab initio and density functional theory (DFT) study on [1,5] sigmatropic rearrangements in pyrroles, phospholes and siloles and their Diels-Alder reactivities, T.C. Dinadayalane, K. Geetha and G. N. Sastry, J. Phys. Chem. A., 2003, 107, 5479-5487.
58. Is peri hydrogen repulsion responsible for flattening the buckybowls? The effect of ring annelation to the rim of corannulene, T.C. Dinadayalane, S. Deepa and G. N. Sastry, Tetrahedron Lett., 2003, 44, 4527-4529.
57. A Theoretical study on cycloaddition reactions between [c]-annelated heterocyclic five-membered dienes and acetylene, T.C. Dinadayalane, M. Punnagai and G. N. Sastry, J. Mol. Struct. (Theochem)., 2003, 626, 247-262.
56. Effect of methyl and vinyl substitution on the geometries, relative stabilities and Diels-Alder reactivities of phospholes: a DFT study, K. Geetha, T.C. Dinadayalane and G. N. Sastry, J. Phys. Org. Chem., 2003, 16, 298-305.
55. Measures to evaluate heteroaromaticity and their limitations: Story of skeletally substituted benzenes, U. D. Priyakumar and G. N. Sastry, Proc. Indian Acad. Sciences (Chemical Sciences)., 2003, 115, 49-66.
54. The tricyclo[2.1. 0.02,5]pentan-3-one system: A new probe for the study of p-facial selectivity in nucleophilic additions, G. Mehta, S. R. Singh, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett.,2003, 44, 3101-3104.
53. Silaaromaticity in polycyclic systems: A computational Study, D. M. Dhevi, U. D. Priyakumar and G. N. Sastry, J. Org. Chem., 2003, 68, 1168-1171.
52. Methyl and vinyl substituted 1H-, 2H-, and 3H-phospholes and their Diels-Alder reactions with ethylene: A semiempirical AM1 study, K. Geetha and G. N. Sastry, Indian J. Chem. A., 2003, 42A, 11-18.
51. Electrostatics of Atoms and Molecules, Universities Press, 2002, Book review by G. N. Sastry.
50. Isomers of disilabenzene (C4Si2H6): A computational study, U. D. Priyakumar, D. Saravanan and G. N. Sastry, Organometallics, 2002, 21, 4823-4832.
49. DFT study on the cycloaddition reactions of [c]-annelated carbo and heterocyclic five membered dienes with ethylene, T.C. Dinadayalane and G. N. Sastry, J. Chem. Soc., Perkin Trans.,2, 2002, 1902-1908.
48. The effect of bulky group substitution on the skeleton, geometries, relative energies and the reactivities of silabenzene valence isomer, D. M. Dhevi, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem)., 2002, 618, 173-179.
47. 30p aromatic meso substituted heptaphyrin isomers: syntheses, characterization and spectroscopic studies. V. G. Anand, S. K. Pushpan, S. Venkatraman, A. Dey, S. J. Narayanan, T. K. Chandrashekar, R. Roy, B. S. Joshi, S. Deepa and G. N. Sastry, J. Org. Chem., 2002, 67, 6309-6319.
46. A theoretical study of intramolecular Diels-Alder reactions, diene-(CH2)n-dienophile (n = 1, 2, 3, and 4), R. Vijaya and G. N. Sastry, J. Mol. Struct. (Theochem)., 2002, 618, 201-208.
45. pi - Facial selectivities in nucleophilic additions to 4-hetero-tricyclo[5.2.1.02,6]decan10-ones and 4-hetero-tricyclo[5.2.1.02,6]dec-8-en-10-ones: An experimental and computational stud, G. Mehta, V. Gagliardini, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett., 2002, 43, 2487-2490.
44. Diels-Alder reactions between cyclic five membered dienes and acetylene, R. Vijaya, T. C. Dinadayalane, G. N. Sastry, J. Mol. Struct. (Theochem)., 2002, 589-590, 291-299.
43. Structure-energy relationships in curved polycyclic aromatic hydrocarbons: Study of benzocorannulene, T. C. Dinadayalane and G. N. Sastry, J. Org. Chem., 2002, 67, 4605-4607.
42. Theoretical study of silabenzene and its valence isomers, U. D. Priyakumar and G. N. Sastry,Organometallics., 2002, 21, 1493-1499.
41. Diels-Alder reactivity of butadiene and cyclic five membered dienes ((CH)4X; X=CH2, SiH2, O, NH, PH and S) with ethylene: A benchmark study, T. C. Dinadayalane, R. Vijaya, A. Smitha and G. N. Sastry, J. Phys. Chem. A., 2002, 106, 1627-1633.
40. A computational study of the valence isomers of benzene and their group V hetero analogs, U. D. Priyakumar, T. C. Dinadayalane and G. N. Sastry, New J. Chem., 2002, 347-353.
39. Ring closure synthetic strategies toward buckybowls: Benzannulation versus cyclopentannulation, T. C. Dinadayalane, U. D. Priyakumar and G. N. Sastry, J. Chem. Soc., Perkin Trans. 2, 2002, 94-101.
38. A theoretical study of the structures, energetics, stabilities, reactivities and out-of-plane distortive tendencies of skeletally substituted benzenes (CH)5XH and (CH)4(XH)2; (X = B-, N+, Al-, Si, P+, Ga-, Ge and As+), U. D. Priyakumar and G. N. Sastry, J. Org. Chem., 2002, 67, 271-281.
37. An assessment of semiempirical (MNDO, AM1 and PM3) methods to model buckybowls, T. C. Dinadayalane and G. N. Sastry J. Mol. Struct. (Theochem), 2002, 579, 63-72.
36. A revised look at p-electron delocalization in benzene (research news item), G. N. Sastry,Curr. Sci., 2001, 81, 1288-1290.
35. Bicyclo[2.1.1]hexan-2-one system: New probe for the experimental and computational study of electronic effects in p-facial selectivity in nucleophilic additions. G. Mehta, R. Singh, V. Gagliardini, U. D. Priyakumar, G. N. Sastry, Tetrahedron Lett., 2001, 42, 8527-8530.
34. Heterobuckybowls: A theoretical study on the structure, bowl-to-bowl inversion barrier, bond length alternation, structure-inversion barrier relationship, stability, and synthetic feasibility. U. D. Priyakumar and G. N. Sastry, J. Org. Chem., 2001, 66, 6523-6530.
33. Synthetic strategies toward buckybowls and C60: Benzannulation is remarkably facile compared to cyclopentannulation, T. C. Dinadayalane and G. N. Sastry, Tetrahedron Lett., 2001, 42, 6421-6423.
32. An ab initio and DFT study of the valence isomers of pyridine. U. D. Priyakumar, T. C. Dinadayalane and G. N. Sastry, Chem. Phys. Lett., 2001, 337, 361-367.
31. First ab initio and density functional study on the structure, bowl-to-bowl inversion barrier and vibrational spectra of the elusive C3v-symmetric buckybowl: Sumanene, C21H12. U. D. Priyakumar and G. N. Sastry, J. Phys. Chem. A., 2001, 105, 4488-4496.
30. Theoretical studies on the effect of sequential benzannulation to corannulene. T. C. Dinadayalane, U. D. Priyakumar and G. N. Sastry, J. Mol. Struct. (Theochem)., 2001, 543, 1-10.
29. Structures, energetics and vibrational spectra of the valence isomers of phosphinine. An ab initio and DFT study, U. D. Priyakumar, T. C. Dinadayalane and G. N. Sastry, Chem. Phys. Lett., 2001, 336, 343-348.
28. Theory provides a clue to accomplish the synthesis of sumanene, C21H12, the prototypical C3v-buckybowl, U. D. Priyakumar and G. N. Sastry, Tetrahedron Lett., 2001, 42, 1379-1381.
27. Tailoring the curvature, bowl rigidity and stability of heterobuckybowls: Theoretical design of synthetic strategies towards heterosumanenes, U. D. Priyakumar and G. N. Sastry, J. Mol. Graphics Model. 2001, 19, 266-269. (Festschrift to commemorate 30 years of Osawa’s C60 paper)
26. The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study. G. N. Sastry and U. D. Priyakumar, J. Chem. Soc., Perkin Trans.,2, 2001, 30-40.
25. Structures, energetics, relative stabilities and out-of-plane distortivities of skeletally disubstituted benzenes, (CH)4X2 (X= N, P, C-, Si-, O+ and S+): An ab initio and DFT study. U. D. Priyakumar and G. N. Sastry, J. Am. Chem. Soc., 2000, 122, 11173-11181.
24. Effect of substitution on the curvature and bowl-to-bowl inversion barrier of bucky-bowls. Study of mono-substituted corannulenes (C19XH10, X = B-, N+, P+ and Si). G. N. Sastry, H. S. P. Rao, P. Bednarek and U. D. Priyakumar, Chem. Commun., 2000, 843-844.
23. The Radical cation of syn-tricyclooctadiene and its rearrangement products, T. Bally, S. Bernhard, S. Matzinger, J.-L. Roulin, G. N. Sastry, L. Truttman, Z. Zhu, A. Marcinek, J. Adamus, R. Kaminski, J. Gebicki, F. Williams, G.-F. Chen, M. P. Fulscher, Chem. Eur. J., 2000, 6, 858-868.
22. Structure, stability and reactivity parameters of (CH)8 isomers and their cation and anion radical counterparts: A Theoretical Study, U. D. Priyakumar and G.N. Sastry, Indian J. Chem., 2000, 32A, 92-99. (Special issue on contemporary theoretical Chemistry in India).
21. Ring-Opening reaction of cyclobutene radical cation: Effect of solvent on competing pathways. V. Barone, N. Rega, T. Bally, and G. N. Sastry, J. Phys. Chem. A, 1999, 103, 217-219.
20. The C4H6+. potential energy surface. 2. The reaction of ethylene radical cation with acetylene. V. Hrouda, P. Carsky, M. Ingr, Z. Chval, G. N. Sastry and T. Bally, J. Phys. Chem. A, 1998, 102, 9297-9307.
19. The C4H6+. potential energy surface. 1. The ring-opening reaction of cyclobutene radical cation and related rearrangements, G. N. Sastry, T. Bally, V. Hrouda and P. Carsky, J. Am. Chem. Soc., 1998, 120, 9323-9334.
18. Mechanistic crossover induced by steric hindrance: A theoretical study of electron transfer and substitution mechanisms of cyanoformaldehyde anion radical and alkyl halides. G. N. Sastry and S. Shaik, J. Am. Chem. Soc., 1998, 120, 2131-2145.
17. Incorrect dissociation behavior of radical ions in density functional calculations. T. Bally and G. N. Sastry, J. Phys. Chem. A, 1997, 101, 7923 -7925.
16. Dissociative electron transfer, substitution and borderline mechanisms in reactions of ketyl radical anions. Differences and difficulties in their reaction paths, S. Shaik, D. Danovich, G. N. Sastry, P. Y. Ayala and H. B. Schlegel, J. Am. Chem. Soc., 1997, 119, 9237-9245.
15. Molecular electrostatic potential topographical studies on the structural motifs of C60. E. D. Jemmis, G. Subramanian, G. N. Sastry, G. Mehta, R. N. Shirsat, and S. R. Gadre, J. Chem. Soc., Perkin Trans.,2, 1996,2343-2346.
14. Structured electron transfer transition state. Valence bond configuration mixing analysis and ab initio calculations of the reactions of formaldehyde radical anion with methyl chloride., G. N. Sastry and S. Shaik, J. Phys. Chem., 1996, 100, 12241-12252.
13. Towards the definition of the maximum allowable tightness of an electron transfer transition state in the reactions of anion radical anions and alkyl halides, G. N. Sastry, D. Danovich, and S. Shaik, Angew. Chem. Int. Ed. Engl., 1996, 35, 1098-1100.
12. Electron transfer mechanisms: A mechanistic changeover induced by an intramolecular spacer in a model reaction of the NH3/C2H4•+ pair, A. C. Reddy, G. N. Sastry, and S. Shaik, J. Chem. Soc., Perkin Trans. 2, 1995, 1717-1719.
11. Electron transfer and polar reactions of cyclizable anion radicals: Structural consequences of orbital selection rules and chain-length constraints, G. N. Sastry, A. C. Reddy, S. Shaik, Angew. Chem. Int. Ed. Engl., 1995, 34, 1495-1497.
10. Stereochemistry and regiochemistry in model electron transfer and substitution reactions of a radical anion with an alkyl halide. G. N. Sastry and S. Shaik, J. Am. Chem. Soc., 1995, 117, 3290-3291.
09. Coherent photochemistry in solution. Impulsive photoselective photolysis of Mn2(CO)10, A. Waldman, S. Ruhman, S. Shaik and G. N. Sastry, Chem. Phys. Lett.,1994, 230, 110-116.
08. Possibility of bond stretch isomerism in [Cp(CO)2M]2(m-E) complexes (M=Mn, Re, Cr and W; E=S, Se and Te); a molecular orbital study, E. D. Jemmis, P. N. V. Pavankumar and G. N. Sastry, J. Organomet. Chem., 1994, 478, 29-36.
07. Synthetic strategies towards C70: molecular mechanics and MNDO calculations on pinakene, C28H14 and related molecules, E. D. Jemmis, G. N. Sastry and G. Mehta, J. Chem. Soc., Perkin Trans. 2, 1994, 437-441.
06. An approach to functionalized cubanes. Regioselectivities and frontier molecular orbital analysis in the addition of dimethyl cyclobutadiene-1,2-dicarboxylate to quinones, G. Mehta, M. B. Viswanath, E. D. Jemmis and G. N. Sastry, J. Chem. Soc., Perkin Trans. 2, 1994, 433-436.
05. Synthetic strategies towards C60. Molecular mechanics and MNDO calculations of sumanene and related molecules. G. N. Sastry, E. D. Jemmis, G. Mehta and S. R. Shah, J. Chem. Soc., Perkin Trans. 2, 1993, 1867-1871.
04. Quest for higher ladderanes: Oligomerization of cyclobutadiene derivative, G. Mehta, M. B. Viswanath, G. N. Sastry, E. D. Jemmis, D. S. K. Reddy, A. C. Kunwar, Angew. Chem., Int. Ed. Engl., 1993, 31, 1488-1490.
03. Application of database in transition metal organometallic reaction mechanisms, E.D.Jemmis and G.N.Sastry, Proceedings of Seminar-cum-Workshop on Database Application in Physical Sciences ed. T.K. Ghosh and K. Guruvayurappan, BARC, Bombay, 1990, 10-17.
02. Molecular orbital study of the structure and stability of transition metal polyhedral borane complexes. Position of bridging hydrogens, E. D. Jemmis, P. N. V. Pavankumar and G. N. Sastry,Polyhedron, 1990, 9, 2359-2370.
01. Dyotropic rearrangements in Cp2Zr ligand complexes; a theoretical study, G. N. Sastry and E. D. Jemmis, J. Organomet. Chem., 1990, 388, 289-299.