2024
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, GPS Raghava, P. V. Bharatam, R. Parthasarathi, V Subramanian, G M. Sastry, G N. Sastry, 2024, GigaByte.
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.
2023
333. Analyzing the Aromatic-Aromatic Interactions in Proteins: A2ID V2.0, Y. B. Kumar, N. Kumar, S. Vaikundamani, S. Nagamani, H. J. Mahanta, G. M. Sastry, G. N. Sastry, Int. J. Biol. Macromol., 2023, 253, 127207. https://doi.org/10.1016/j.ijbiomac.2023.127207.
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.
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 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., 2023. https://doi.org/10.1002/prot.26600.
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. Gogoi, G. N. Sastry, L. Saikia, Phys. Chem. Chem. Phys., 25(34), 23033–23046. https://doi.org/10.1039/d3cp03194b.
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. https://doi.org/10.1016/j.ijmmb.2022.10.011
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. https://doi.org/10.3389/fpls.2023.1143778.
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. https://doi.org/10.1016/j.compbiomed.2023.106984.
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. https://doi.org/10.1080/17460441.2023.2205122.
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. https://doi.org/10.1007/s00214-023-02974-1.
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. https://doi.org/10.1002/jcc.27102.
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. https://doi.org/10.1016/j.indcrop.2023.116535.
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. https://doi.org/10.1080/07391102.2023.2175383.
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. https://doi.org/10.1002/cbdv.202201029.
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. https://doi.org/10.1016/j.compbiomed.2022.106494.
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. https://doi.org/10.1016/j.compbiolchem.2022.107799.
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. https://doi.org/10.1002/jcc.26977.
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. https://doi.org/10.1016/j.jmgm.2022.108346.
2022
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. https://doi.org/10.1002/fft2.184.
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. https://doi.org/10.1039/D2TC03067E.
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. https://doi.org/10.1007/s12039-022-02110-9.
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. https://doi.org/10.1021/acsomega.2c03007
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.
304.Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite, A. S. Gaur, L. John, N. Kumar, M. R. Vivek, A. Nagamani, H. J. Mahanta, G. N. Sastry, Mol. Divers., 2022, pp.1-10. https://doi.org/10.1007/s11030-022-10506-5
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. https://doi.org/10.1016/j.compbiolchem.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. http://nopr.niscpr.res.in/handle/123456789/59771.
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. https://doi.org/10.1016/j.drudis.2022.05.013.
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. https://doi.org/10.1007/s12039-022-02046-0.
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. https://doi.org/10.1016/j.compbiomed.2022.105419.
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. https://doi.org/10.1016/j.jpcs.2022.110717.
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. https://doi.org/10.1080/09720510.2022.2117335
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. https://doi.org/10.1016/j.molstruc.2022.132602.
2021
295. Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds, L. John, Y. Soujanya, H.J. Mahanta, G. N. Sastry, Mol Inform. 2021: e2100190. https://doi.org/10.1002/minf.202100190.
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. https://doi.org/10.3389/fchem.2021.738852.
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. https://doi.org/10.1007/s11030-021-10296-2.
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. https://doi.org/10.1016/j.compbiomed.2021.10485.
291. Study of Lipid Heterogeneity on Bilayer Membranes using Molecular Dynamics Simulations, N. Kumar, G.N. Sastry, J. Mol. Graph. Model.,2021, 108:108000. https://doi.org/10.1016/j.jmgm.2021.108000.
290. A perspective on the nature of cation-π interactions, N. Kumar, G.N. Sastry, J. Chem. Sci., 2021, 133, 1-13. https://doi.org/10.1007/s12039-021-01959-6.
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. https://doi.org/10.1016/B978-0-12-819514-7.00005-1.
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. https://doi.org/10.1785/0220200402.
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. https://doi.org/10.7554/eLife.66537.
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. https://doi.org/10.1021/acsomega.1c01865.
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. https://doi.org/10.1080/07391102.2021.1905558.
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. https://doi.org/10.1039/D0CP05689H.
2020
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. https://doi.org/10.1016/j.jmgm.2020.107530.
2019
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. https://doi.org/10.4049/jimmunol.1700525.
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. https://doi.org/10.1021/acs.jpcc.8b09311.
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. https://doi.org/10.1016/B978-0-12-816125-8.00007-9.
278. Pharmacophore Modelling and Screening: Concept, Recent Development and Application in Rational Drug Design, C. Chaudhary; G. N. Sastry, Springer, Cham, 2019, 25-53.
2018
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. https://doi.org/10.1007/s00894-018-3870-x.
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. https://doi.org/10.2174/0929867324666171002120647.
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. https://doi.org/10.1016/j.jbi.2018.08.003.
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, 10.1002/rcm.8143. https://doi.org/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. https://doi.org/10.1371/journal.pone.0191838.
2017
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. https://doi.org/10.1080/1062936X.2017.1402819.
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. https://doi.org/10.1080/1062936X.2017.1399448.
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. https://doi.org/10.1080/1062936X.2017.1398782.
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. https://doi.org/10.1007/s11172-017-1954-x.
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. https://doi.org/10.1016/j.bmc.2017.06.031.
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. https://doi.org/10.1007/s12039-017-1303-5.
266. 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. https://doi.org/10.1007/s11094-017-1563-x.
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. https://doi.org/10.1007/s12039-017-1268-4.
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. https://doi.org/10.1016/j.arabjc.2014.05.034.
2016
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. https://doi.org/10.1007/s12039-016-1171-4.
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.https://doi.org/10.1039/C6MB00457A.
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. https://doi.org/10.1007/s00214-016-1926-5.
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. https://doi.org/10.1007/s12039-016-1069-1.
259. Cooperativity in Noncovalent Interactions, A. S. Mahadevi and G. N. Sastry, Chem. Rev., 2016,116, 2775-2825. https://doi.org/10.1021/cr500344e.
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. https://doi.org/10.1007/s00044-016-1544-8.
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. https://doi.org/10.1002/minf.201600005.
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. https://doi.org/10.1002/jcc.24288.
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] https://doi.org/10.1002/jcc.24242.
2015
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. https://doi.org/10.1371/journal.pone.0144294.
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. https://doi.org/10.1080/00268976.2015.1072648.
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. https://doi.org/10.1021/acs.jpcc.5b08043.
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] https://doi.org/10.1039/C5CP05094D.
250. Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other, S. Saha and G. N. Sastry, J. Phys. Chem. B., 2015, 119, 11121-11135. https://doi.org/10.1021/acs.jpcb.5b03005.
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. https://doi.org/10.1016/j.ejmech.2015.04.009.
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] https://doi.org/10.1021/ci500737b
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. https://doi.org/10.1016/j.ejmech.2015.02.057
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] https://doi.org/10.1002/qua.24888.
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. https://doi.org/10.1002/jcc.23827.
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. https://doi.org/10.1039/C4OB02266A.
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. https://doi.org/10.1080/00268976.2014.948940.
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. https://doi.org/10.1039/C4CP03434A.
2014
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. https://doi.org/10.1371/journal.pone.0113773.
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. http://nopr.niscpr.res.in/handle/123456789/29262.
238. Cation-Alkane Interaction, J. Richard Premkumar and G. N. Sastry, J. Phys. Chem. A., 2014, 118, 11388-11398. https://doi.org/10.1021/jp5076862.
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. https://doi.org/10.1016/j.jfluchem.2014.09.025.
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. https://doi.org/10.1016/j.bmc.2014.08.028.
235. Saturated versus unsaturated hydrocarbon interactions with carbon nanostructures, D. Umadevi and G. N. Sastry, Front. Chem., 2014, 10.3389/fchem.2014.00075. https://doi.org/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. https://doi.org/10.1021/ar500168b.
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. https://doi.org/10.1039/C4CP01647E.
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. http://nopr.niscpr.res.in/handle/123456789/29251.
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] https://doi.org/10.1016/j.jsb.2014.04.007.
229. Feasibility of Carbon Nanomaterials as Gas Sensors: A Computational Investigation, D. Umadevi and G. N. Sastry, Curr. Sci., 2014, 106, 1224-1234. https://www.jstor.org/stable/24102338.
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. https://doi.org/10.1002/9780470249031.ch1.
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. https://doi.org/10.1016/j.tetlet.2013.11.078.
225. Reducing the Polyaromatic Hydrocarbons: The Capability and Capacity of Lithium, S. Panigrahi and G. N. Sastry, RSC Adv., 2014, 4, 14557-14563. DOI https://doi.org/10.1039/C3RA47326K.
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] https://doi.org/10.1002/jcc.23482.
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. DOI https://doi.org/10.1039/C3RA44327B.
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. https://doi.org/10.1002/qua.24529.
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. https://doi.org/10.1007/s00044-013-0786-y.
2013
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. https://doi.org/10.1002/ange.201303134.
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. https://doi.org/10.1002/cphc.201300089.
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. https://doi.org/10.1039/C3CP44673E.
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. https://doi.org/10.1007/s11224-012-0113-0.
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. https://doi.org/10.1007/s11224-012-0032-0.
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. https://doi.org/10.1080/07391102.2012.703071.
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. https://doi.org/10.1021/cr300222d.
2012
209. A 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. https://doi.org/10.1021/ci300385h.
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. DOI https://doi.org/10.1039/C2CP41834G.
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. https://doi.org/10.1016/j.cplett.2012.08.016.
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. http://nopr.niscpr.res.in/handle/123456789/14353.
205. Research expedition of Prof. Eluvathingal D. Jemmis (Editorial). P. V. Bharatam, G. Frenking and G. N. Sastry, Theor. Chem. Acc., 2012, 131, 1164. https://doi.org/10.1007/s00214-012-1164-4.
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. https://doi.org/10.1007/s00894-012-1416-1.
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. https://doi.org/10.2174/157340912801619085.
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. https://doi.org/10.1246/bcsj.20110286.
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. https://doi.org/10.1002/chem.201103668.
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. https://doi.org/10.1007/s00044-011-9583-7.
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. https://doi.org/10.1002/minf.201100051.
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] https://doi.org/10.1111/j.1747-0285.2012.01334.x.
196. 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. https://doi.org/10.1039/C2DT30119A.
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. https://doi.org/10.1016/j.molcata.2011.12.033.
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. https://doi.org/10.1007/s12039-011-0193-1.
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. https://doi.org/10.1007/978-94-007-0919-5_18.
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. https://doi.org/10.1039/C2CP22087C.
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. https://doi.org/10.1021/jp208230g.
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. https://doi.org/10.1021/jp2113522.
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. https://doi.org/10.1007/s00214-012-1093-2
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] https://doi.org/10.1016/j.jmgm.2011.12.009.
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. https://doi.org/10.1002/jcc.21942.
2011
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. https://doi.org/10.1007/978-3-642-22786-8_5.
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. https://doi.org/10.1007/978-3-642-25725-4_29.
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. https://doi.org/10.1007/978-3-642-27242-4_20.
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. https://doi.org/10.1021/es2019725.
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. https://doi.org/10.1039/C1CP21346F.
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. https://doi.org/10.1021/jp203599g.
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. https://doi.org/10.1021/jz200705w.
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. https://doi.org/10.1021/jp201578p.
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. https://doi.org/10.1021/jp1120492.
177. Sequence, 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. https://doi.org/10.1021/ci100340w.
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. https://doi.org/10.1021/ci100474n.
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. https://doi.org/10.1016/j.ijbiomac.2011.01.008.
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. https://doi.org/10.1007/s00894-010-0752-2.
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. https://doi.org/10.1002/qua.22486.
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. https://doi.org/10.1111/j.1747-0285.2010.01065.x.
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. https://doi.org/10.1021/jp109749a.
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. https://doi.org/10.1002/rcm.5175.
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. https://doi.org/10.1186/2191-2858-1-3.
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.https://doi.org/10.1039/C1MD00072A.
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.https://doi.org/10.1039/C1CC13134F.
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. https://doi.org/10.1039/C1CC13993B.
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.DOI https://doi.org/10.1002/chem.201003187
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. DOI https://doi.org/10.1007/s00894-010-0886-2
2010
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. DOI https://doi.org/10.1021/jp108634z
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. https://doi.org/10.1063/1.3494536
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. https://doi.org/10.1021/jp1089855
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. https://doi.org/10.1021/ja9106176
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. https://doi.org/10.1002/ejoc.201000565
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. https://doi.org/10.1016/j.tet.2010.05.003
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. https://doi.org/10.1016/j.tet.2010.03.091
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. https://doi.org/10.1016/j.bmc.2010.05.007
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. https://doi.org/10.1016/j.ejmech.2009.12.075
153. The cooperativity of cation–p and p–p interactions, D. Vijay, G. N. Sastry, Chem. Phys. Lett.,2010, 485, 235-242. https://doi.org/10.1016/j.cplett.2009.12.012
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. https://doi.org/10.1002/qua.22368
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. https://doi.org/10.1016/j.bmc.2009.12.015