G. N. Sastry

发表

Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase

U. Deva Priyakumar, G. Narahari Sastry, Chinmayee Choudhury, 2015, J. Chem. Inf. Model..

Virtual screening filters for the design of type II p38 MAP kinase inhibitors: a fragment based library generation approach.

G. N. Sastry, P. Badrinarayan, 2012, Journal of molecular graphics & modelling.

Cooperativity in Noncovalent Interactions.

G. N. Sastry, A. Mahadevi, 2016, Chemical reviews.

Cation-π interaction: its role and relevance in chemistry, biology, and material science.

G. N. Sastry, A. Mahadevi, 2013, Chemical reviews.

Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding.

Dolly Vijay, G Narahari Sastry, G. N. Sastry, 2008, Physical chemistry chemical physics : PCCP.

Evaluating the efficacy of amino acids as CO2 capturing agents: a first principles investigation.

G. N. Sastry, M. A. Hussain, Y. Soujanya, 2011, Environmental science & technology.

Ab initio investigation of benzene clusters: molecular tailoring approach.

G Narahari Sastry, Anuja P. Rahalkar, Shridhar R Gadre, 2010, The Journal of chemical physics.

Structure Based Drug Design

Thomas Lengauer, M. Rarey, B. Kramer, 2005 .

Deorphanization of Malonyl CoA:ACP Transacylase Drug Target in Plasmodium falciparum (PfFabD) Using Bacterial Antagonists: A ‘Piggyback’ Approach for Antimalarial Drug Discovery

U. Murty, A. Surolia, G. N. Sastry, 2012, Molecular informatics.

Noncovalent interaction of carbon nanostructures.

Swati Panigrahi, Garikapati Narahari Sastry, G. N. Sastry, 2014, Accounts of chemical research.

Metabolite profiling and biological activities of bioactive compounds produced by Chrysosporium lobatum strain BK-3 isolated from Kaziranga National Park, Assam, India

G. N. Sastry, P. Sujitha, C. Kumar, 2013, SpringerPlus.

Analysis of HIV Protease Binding Pockets Based on 3D Shape and Electrostatic Potential Descriptors

Vivek K. Jalahalli, G. N. Sastry, Sunil Kumar, 2011, Chemical biology & drug design.

Molecular modeling studies of pyridopurinone derivatives--potential phosphodiesterase 5 inhibitors.

G Narahari Sastry, G. N. Sastry, P. Srivani, 2007, Journal of molecular graphics & modelling.

Specificity Rendering ‘Hot-Spots’ for Aurora Kinase Inhibitor Design: The Role of Non-Covalent Interactions and Conformational Transitions

G. N. Sastry, P. Badrinarayan, Xuhui Huang, 2014, PloS one.

Structural and conformational changes concomitant with the E1-E2 transition in H(+)K(+)-ATPase: a comparative protein modeling study.

G Narahari Sastry, U. Murty, G. N. Sastry, 2004, Biochemical and biophysical research communications.

Stereoelectronic effect of curved aromatic structures: favoring the unexpected endo conformation of benzylic-substituted sumanene.

H. K. Srivastava, G. N. Sastry, H. Sakurai, 2013, Angewandte Chemie.

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

G. N. Sastry, U. D. P. and, 2001 .

Where to bind in buckybowls? The dilemma of a metal ion.

G. N. Sastry, Dolly Vijay, V. Subramanian, 2012, Physical chemistry chemical physics : PCCP.

Conjugate acene fused buckybowls: evaluating their suitability for p-type, ambipolar and n-type air stable organic semiconductors.

G. N. Sastry, U. Purushotham, 2013, Physical chemistry chemical physics : PCCP.

Luotonin-A based quinazolinones cause apoptosis and senescence via HDAC inhibition and activation of tumor suppressor proteins in HeLa cells.

G. N. Sastry, M. J. Ramaiah, M. Bhadra, 2015, European journal of medicinal chemistry.

From subtle to substantial : Role of metal ions on π-π interactions

G. Madhavi Sastry, Dolly Vijay, G. Narahari Sastry, 2006 .

On the origin of spurious errors in many-body expansion for water cluster

G. N. Sastry, S. Saha, M. R. Vivek, 2017, Journal of Chemical Sciences.

A first-principles investigation of histidine and its ionic counterparts

G. N. Sastry, H. Zipse, U. Purushotham, 2016, Theoretical Chemistry Accounts.

Quantifying cooperativity in water clusters: an attempt towards obtaining a generalised equation

G. N. Sastry, S. Saha, S. Saha, 2015 .

Impact of the chirality and curvature of carbon nanostructures on their interaction with aromatics and amino acids.

G. N. Sastry, D. Umadevi, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Computational Approaches Towards Modeling Finite Molecular Assemblies: Role of Cation-π, π–π and Hydrogen Bonding Interactions

G. N. Sastry, A. Mahadevi, 2011 .

Quantum Chemistry of Bonding and Interactions

G. N. Sastry, P. Kolandaivel, P. Venuvanalingam, 2009 .

Potential choline kinase inhibitors: a molecular modeling study of bis-quinolinium compounds.

G. N. Sastry, P. Srivani, 2009, Journal of molecular graphics & modelling.

Metal ion binding with dehydroannulenes — Plausible two-dimensional molecular sieves

G. N. Sastry, Y. Soujanya, B. Sateesh, 2007 .

Molecular and Ionic Interaction with Graphene Nanoflakes: A Computational Investigation of CO2, H2O, Li, Mg, Li+, and Mg2+ Interaction with Polycyclic Aromatic Hydrocarbons

G. N. Sastry, D. Umadevi, G. Sastry, 2011 .

Remarkable enhancement in the DNA-binding ability of C2-fluoro substituted pyrrolo[2,1-c][1,4]benzodiazepines and their anticancer potential.

G. N. Sastry, Thokhir Basha Shaik, A. Kamal, 2009, Bioorganic & medicinal chemistry.

Computational platform Way2Drug: from the prediction of biological activity to drug repurposing

A. S. Gaur, V. Poroikov, T. Gloriozova, 2017, Russian Chemical Bulletin.

The exploration of Kemp's triacid (KTA) as the core for the synthesis of 3-fold symmetric 23-cyclophane, 22-cyclophane and novel linker directed designs

G. N. Sastry, S. Ranganathan, J. Yadav, 2014 .

Web Resources for Discovery and Development of New Medicines

V. Poroikov, G. N. Sastry, S. Ivanov, 2017, Pharmaceutical Chemistry Journal.

Saturated vs. unsaturated hydrocarbon interactions with carbon nanostructures

G. N. Sastry, D. Umadevi, 2014, Front. Chem..

Isolated pentagon rule in buckybowls: a computational study on thermodynamic stabilities and bowl-to-bowl inversion barriers

G. N. Sastry, T. Dinadayalane, 2003 .

Theoretical investigation of anion (F−, Cl−) and cation (Na+) interactions with substituted benzene [C6H6 − nYn (Y = –F, –CN, –NO2; n = 1–6)]

G. N. Sastry, Y. I. Neela, 2015 .

A computational study of cation–π interactions in polycyclic systems: exploring the dependence on the curvature and electronic factors ☆

U. D. Priyakumar, G. N. Sastry, G. Sastry, 2004 .

The Nucleotide, Inhibitor, and Cation Binding Sites of P‐type II ATPases

G. N. Sastry, Mukesh Chourasia, 2012, Chemical biology & drug design.

Trimethylsumanene: Enantioselective Synthesis, Substituent Effect on Bowl Structure, Inversion Energy, and Electron Conductivity.

G. N. Sastry, Y. Soujanya, H. Sakurai, 2012 .

A machine learning-based approach to determine infection status in recipients of BBV152 (Covaxin) whole-virion inactivated SARS-CoV-2 vaccine for serological surveys

Promila, Kumardeep Chaudhary, A. Agrawal, 2022, Computers in Biology and Medicine.

Metal ion binding with carbon nanotubes and graphene: Effect of chirality and curvature

G. N. Sastry, D. Umadevi, 2012 .

CoMFA, CoMSIA, kNN MFA and docking studies of 1,2,4-oxadiazole derivatives as potent caspase-3 activators

G. N. Sastry, A. Jain, Ankur Vaidya, 2017 .

Gold(I)-catalyzed unprecedented rearrangement reaction between 2-aminobenzaldehydes with propargyl amines: an expedient route to 3-aminoquinolines.

G. N. Sastry, N. T. Patil, Valmik S. Shinde, 2012, Chemistry.

Propargyl/methyl furanosides as potential glycosyl donors.

G. N. Sastry, S. Hotha, G. Gayatri, 2011, Chemical communications.

Reducing polyaromatic hydrocarbons: the capability and capacity of lithium

G. N. Sastry, S. Panigrahi, 2014 .

Synthesis and theoretical studies on energetics of novel N- and O- perfluoroalkyl triazole tagged thienopyrimidines--their potential as adenosine receptor ligands.

G. N. Sastry, G. Gayatri, T. Yakaiah, 2010, European journal of medicinal chemistry.

Dipeptidyl peptidase IV inhibitors: a new paradigm in type 2 diabetes treatment.

G. N. Sastry, S. Janardhan, 2014, Current drug targets.

Basis set and method dependence of the relative energies of C2S2H2 isomers

U. D. Priyakumar, G. N. Sastry, Dolly Vijay, 2004 .

Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors

G. N. Sastry, G. Gayatri, 2005 .

Study of lipid heterogeneity on bilayer membranes using molecular dynamics simulations.

G. N. Sastry, Nandan Kumar, 2021, Journal of molecular graphics & modelling.

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A. S. Gaur, Deepak R. Bharti, Kumardeep Chaudhary, 2017, Journal of Chemical Sciences.

Synthesis, biological evaluation, and molecular modeling of (E)-2-aryl-5-styryl-1,3,4-oxadiazole derivatives as acetylcholine esterase inhibitors

G. N. Sastry, A. Kamal, C. Kumar, 2013, Medicinal Chemistry Research.

Further shortening of the C-C single bond in substituted tetrahedranyl tetrahedrane systems: an energy decomposition analysis.

G. Frenking, G. N. Sastry, Y. Soujanya, 2008, The journal of physical chemistry. A.

Design and synthesis of Tröger's base ditopic receptors: host-guest interactions, a combined theoretical and experimental study.

G. N. Sastry, M. Shailaja, A. Manjula, 2015, Organic & biomolecular chemistry.

Choline kinase: an important target for cancer.

G. N. Sastry, S. Janardhan, P. Srivani, 2006, Current medicinal chemistry.

Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite

A. S. Gaur, G. N. Sastry, S. Nagamani, 2022, Molecular Diversity.

Methyl cation affinities of commonly used organocatalysts.

G. N. Sastry, H. Zipse, Yin Wei, 2008, Journal of the American Chemical Society.

Deciphering the importance of MD descriptors in designing Vitamin D Receptor agonists and antagonists using machine learning.

G. N. Sastry, S. Nagamani, Lavi Jaiswal, 2022, Journal of molecular graphics & modelling.

Seroepidemiological and genomic investigation of SARS-CoV-2 spread in North East region of India

G. N. Sastry, R. Konwar, C. Chikkaputtaiah, 2022, Indian Journal of Medical Microbiology.

Is peri hydrogen repulsion responsible for flattening buckybowls? The effect of ring annelation to the rim of corannulene ☆

G. N. Sastry, T. Dinadayalane, S. Deepa, 2003 .

Cyclotriphosphazene ring as a platform for multiporphyrin assemblies.

Amit Kumar, G. N. Sastry, M. Ravikanth, 2009, Chemistry.

Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials

Hridoy Jyoti Mahanta, G. N. Sastry, Y. Soujanya, 2022, Comput. Biol. Medicine.

Web Resources for Discovery and Development of New Medicines

V. Poroikov, G. N. Sastry, S. Ivanov, 2017, Pharmaceutical Chemistry Journal.

Total syntheses and absolute stereochemistry of decarestrictines C1 and C2

G. N. Sastry, D. Mohapatra, Gokarneswar Sahoo, 2009 .

Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study

G. N. Sastry, Soujanya Yarasi, Srikanth Malladi, 2018, Journal of Molecular Modeling.

A theoretical study on cycloaddition reactions between [c]-annelated heterocyclic five-membered dienes and acetylene

G. N. Sastry, T. Dinadayalane, M. Punnagai, 2003 .

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.

G. N. Sastry, A. Kamal, B. Sridhar, 2007, Bioorganic & medicinal chemistry letters.

Differentiation of diastereomeric N-aryltetrahydropyrano/tetrahydrofuranochromenylamines under electron ionization and chemical ionization conditions.

R. N. Rao, G. N. Sastry, A. Venkatesham, 2007, Rapid communications in mass spectrometry : RCM.

Energy decomposition analysis of cation–π, metal ion–lone pair, hydrogen bonded, charge‐assisted hydrogen bonded, and π–π interactions

G. Narahari Sastry, Hemant Kumar Srivastava, Bhaskar Sharma, 2015, J. Comput. Chem..

Comparison of Computational Methods to Model DNA Minor Groove Binders

G. Narahari Sastry, Devesh Kumar, Hemant Kumar Srivastava, 2011, J. Chem. Inf. Model..

Dynamic ligand-based pharmacophore modeling and virtual screening to identify mycobacterial cyclopropane synthase inhibitors

C. Choudhury, U. D. Priyakumar, G. N. Sastry, 2016, Journal of Chemical Sciences.

Molecular design of corrole-based D-π-A sensitizers for dye-sensitized solar cell applications

G. N. Sastry, Y. Soujanya, M. Srikanth, 2015 .

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

G. N. Sastry, R. Raghunathan, A. R. Babu, 2006 .

Regioselective aminoethylation of 1,4-benzodiazepin-2-one under conventional heating and microwave irradiation ☆

G. N. Sastry, J. Mishra, G. Panda, 2006 .

Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models

Mohammed H Bohari, Hemant Kumar Srivastava, H. K. Srivastava, 2011, Organic and medicinal chemistry letters.

Towards developing a criterion to characterize non-covalent bonds: a quantum mechanical study.

G. N. Sastry, S. Saha, Nandan Kumar, 2021, Physical chemistry chemical physics : PCCP.

Design and synthesis of 3-(3-((9H-carbazol-4-yl)oxy)-2-hydroxypropyl)-2-phenylquinazolin-4(3H)-one derivatives to induce ACE inhibitory activity.

G. N. Sastry, S. Banerjee, R. Venkatesh, 2015, European journal of medicinal chemistry.

Synthesis of bis-1,2,3-triazolo-bridged unsymmetrical pyrrolobenzodiazepine trimers via ‘click’ chemistry and their DNA-binding studies

Ahmed Kamal, G. Narahari Sastry, Hemant Kumar Srivastava, 2010 .

Carbazole–pyrrolo[2,1-c][1,4]benzodiazepine conjugates: design, synthesis, and biological evaluation

M. N. Rao, G. N. Sastry, A. Kamal, 2011 .

Sequence, Structure, and Active Site Analyses of p38 MAP Kinase: Exploiting DFG-out Conformation as a Strategy to Design New Type II Leads

G. Narahari Sastry, Preethi Badrinarayan, G. N. Sastry, 2011, J. Chem. Inf. Model..

Synthesis, DNA-binding ability and anticancer activity of benzothiazole/benzoxazole-pyrrolo[2,1-c][1,4]benzodiazepine conjugates.

G. N. Sastry, A. Kamal, M. J. Ramaiah, 2010, Bioorganic & medicinal chemistry.

Novel targets for antiinflammatory and antiarthritic agents.

Ravindra G. Kulkarni, G. N. Sastry, G. Achaiah, 2006, Current pharmaceutical design.

Effects of meso-substituents and core-modification on photophysical and electrochemical properties of porphyrin–ferrocene conjugates

G. N. Sastry, Smita Rai, M. Ravikanth, 2008 .

Protecting-group directed stereoselective intramolecular Nozaki-Hiyama-Kishi reaction: a concise and efficient total synthesis of amphidinolactone A

G. N. Sastry, J. Yadav, P. P. Das, 2010 .

Triply bridged (1,3,5) cyclophanes from cystine and lanthionine linkers—a comparison

G. N. Sastry, Dolly Vijay, P. Venkateshwarlu, 2010 .

Theoretical elucidation of the antioxidant mechanism of 1,3-dihydro-1-methyl-2H-imidazole-2-selenol (MSeI)

G. N. Sastry, Y. Soujanya, 2007 .

Differentiation of diastereomeric conduramine derivatives under electron ionization and chemical ionization mass spectral conditions.

G. N. Sastry, S. Prabhakar, Y. Soujanya, 2007, Rapid communications in mass spectrometry : RCM.

Towards design of the smallest planar tetracoordinate carbon and boron systems

G. Narahari Sastry, B. Sateesh, A. Srinivas Reddy, 2007, J. Comput. Chem..

The design of molecules containing planar tetracoordinate carbon

U. D. Priyakumar, G. N. Sastry, A. S. Reddy, 2004 .

A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n=1-15).

G Narahari Sastry, G. N. Sastry, A. Mahadevi, 2011, Physical chemistry chemical physics : PCCP.

Trimethylsumanene: Enantioselective Synthesis, Substituent Effect on Bowl Structure, Inversion Energy, and Electron Conductivity

G. N. Sastry, Y. Soujanya, H. Sakurai, 2012 .

Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study

Dolly Vijay, G. Narahari Sastry, M. Althaf Hussain, 2016, J. Comput. Chem..

Computational Design of Functionalized Imidazolate Linkers of Zeolitic Imidazolate Frameworks for Enhanced CO2 Adsorption

G. N. Sastry, M. A. Hussain, Y. Soujanya, 2015 .

Evaluating the cation binding strength and selectivity of calix[4]pyrroles: a computational and ESI-MS/MS study.

G. N. Sastry, S. Prabhakar, Y. Soujanya, 2014, Physical chemistry chemical physics : PCCP.

Cation-alkane interaction.

G. N. Sastry, J. R. Premkumar, 2014, The journal of physical chemistry. A.

1:1 and 2:1 cocrystallizations of alkoxy-substituted naphthalene derivatives with octafluoronaphthalene through arene-perfluoroarene interactions

G. N. Sastry, A. Hori, J. R. Premkumar, 2014 .

An antimony(V) substituted Keggin heteropolyacid, H4PSbMo11O40: Why is its catalytic activity in oxidation reactions so different from that of H4PVMo11O40?

R. Neumann, G. N. Sastry, Devesh Kumar, 2012 .

A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L‐phenylalanine

Uppula Purushotham, Dolly Vijay, G. Narahari Sastry, 2012, J. Comput. Chem..

Cation-pi interactions of bare and coordinatively saturated metal ions: contrasting structural and energetic characteristics.

Hendrik Zipse, G Narahari Sastry, G. N. Sastry, 2007, The journal of physical chemistry. B.

Cation [M = H+, Li+, Na+, K+, Ca2+, Mg2+, NH4+, and NMe4+] interactions with the aromatic motifs of naturally occurring amino acids: a theoretical study.

G Narahari Sastry, G. N. Sastry, A Srinivas Reddy, 2005, The journal of physical chemistry. A.

Comparative study on formamide–water complex

G. N. Sastry, M. Nagaraju, 2009 .

Facile valence isomerization among bis(silacyclopropenyl), disila(Dewar benzene) and disilabenzvalene

U. D. Priyakumar, G. N. Sastry, M. Punnagai, 2004 .

On the use of NICS criterion to evaluate aromaticity in heteroaromatics involving III and IV row main group elements

U. D. Priyakumar, G. N. Sastry, A. Saieswari, 2003 .

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

G. N. Sastry, U. D. P. and, 2000 .

A perspective on the nature of cation-π interactions

A. S. Gaur, G. N. Sastry, Nandan Kumar, 2021, Journal of Chemical Sciences.

The significance of the alkene size and the nature of the metal ion in metal-alkene complexes: a theoretical study.

Dolly Vijay, G Narahari Sastry, G. N. Sastry, 2012, Dalton transactions.

North East India medicinal plants database (NEI-MPDB)

Hridoy Jyoti Mahanta, G. N. Sastry, R. Rawal, 2022, Comput. Biol. Chem..

OSADHI - An online structural and analytics based database for herbs of India.

Hridoy Jyoti Mahanta, G. N. Sastry, R. Rawal, 2022, Computational biology and chemistry.

Proton affinity of five‐membered heterocyclic amines: Assessment of computational procedures

G. N. Sastry, J. S. Rao, 2006 .

Insights from a Pan India Sero-Epidemiological survey (Phenome-India Cohort) for SARS-CoV2

Rajeev K Sukumaran, D. Ghosh, Dhruv Batra, 2021, medRxiv.

Peculiar basis set dependence of the energetics of C2S2H2 isomers. In search of adequate and affordable basis set for routine calculations

G. N. Sastry, Dolly Vijay, 2005 .

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

G. N. Sastry, E. Jamir, H. Sarma, 2022, Journal of Molecular Structure.

Repurposing of approved drug molecules for viral infectious diseases: a molecular modelling approach

G. N. Sastry, Nandan Kumar, H. Sarma, 2021, Journal of biomolecular structure & dynamics.

The cooperativity of cation–π and π–π interactions

Dolly Vijay, G. Narahari Sastry, G. N. Sastry, 2010 .

Analyzing coordination preferences of Mg2+ complexes: insights from computational and database study

G. Narahari Sastry, Y. Indra Neela, G. N. Sastry, 2013, Structural Chemistry.

Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.

Jerzy Leszczynski, G Narahari Sastry, G. N. Sastry, 2008, The journal of physical chemistry. A.

Hydrogen bonded networks in formamide [HCONH2]n (n = 1 − 10) clusters: A computational exploration of preferred aggregation patterns#

G. N. Sastry, A. Mahadevi, G NARAHARI SASTRY, 2012, Journal of Chemical Sciences.

Formation of linear polymers with pendant vinyl groups via inclusion complex mediated polymerization of divinyl monomers.

G. N. Sastry, M. Kulkarni, R. N. Karmalkar, 2006, Journal of the American Chemical Society.

Aromatase inhibitors: a new paradigm in breast cancer treatment.

G. N. Sastry, A. R. Rao, J. Narashimamurthy, 2004, Current medicinal chemistry. Anti-cancer agents.

Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives

G Narahari Sastry, Hemant Kumar Srivastava, H. K. Srivastava, 2013, Journal of biomolecular structure & dynamics.

How good are publicly available web services that predict bioactivity profiles for drug repurposing?$

K A Murtazalieva, D S Druzhilovskiy, R K Goel, 2017, SAR and QSAR in environmental research.

Generation of regiospecific carbanions under electrospray ionisation conditions and their selectivity in ion-molecule reactions with CO2.

G. N. Sastry, M. Vairamani, S. Prabhakar, 2006, Rapid communications in mass spectrometry : RCM.

Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids

Jerzy Leszczynski, G. Narahari Sastry, Tandabany C. Dinadayalane, 2006 .

The effect of spacer chain length on ion binding to bidentate alpha,omega-diamines: contrasting ordering for H+ and Li+ ion affinities.

G. N. Sastry, S. Prabhakar, M. Vairamani, 2005, Chemical communications.

A comprehensive conformational analysis of tryptophan, its ionic and dimeric forms

Uppula Purushotham, G. Narahari Sastry, G. N. Sastry, 2014, J. Comput. Chem..

Differentiation of isomeric 2-aryldimethyltetrahydro-5-quinolinones by electron ionization and electrospray ionization mass spectrometry.

G. N. Sastry, S. Prabhakar, G. Gayatri, 2011, Rapid communications in mass spectrometry : RCM.

DSTHO: database of siRNAs targeted at human oncogenes: a statistical analysis.

G Narahari Sastry, G. N. Sastry, Ranjit Dash, 2006, International journal of biological macromolecules.

Assessment of theoretical methods for the calculation of methyl cation affinities

H. Mayr, Yin Wei, Hendrik Zipse, 2008, Journal of Computational Chemistry.

Strategies to design pyrazolyl urea derivatives for p38 kinase inhibition: a molecular modeling study

G. Narahari Sastry, Ravindra G. Kulkarni, Palukuri Srivani, 2007, J. Comput. Aided Mol. Des..

Targeting progesterone metabolism in breast cancer with l-proline derived new 14-azasteroids.

G. N. Sastry, P. Badrinarayan, R. Konwar, 2017, Bioorganic & medicinal chemistry.

First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination

G. Narahari Sastry, Y. Indra Neela, G. N. Sastry, 2013, Structural Chemistry.

Data Science Driven Drug Repurposing for Metabolic Disorders

G. N. Sastry, S. Nagamani, G. Muneeswaran, 2019, In Silico Drug Design.

Molecular descriptor analysis of approved drugs using unsupervised learning for drug repurposing

A. S. Gaur, V. Poroikov, G. N. Sastry, 2021, Comput. Biol. Medicine.

Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery$

A. S. Gaur, G N Sastry, V V Poroikov, 2017, SAR and QSAR in environmental research.

Structural and active site analysis of plasmepsins of Plasmodium falciparum: potential anti-malarial targets.

U. Murty, G. N. Sastry, G. M. Sastry, 2005, International journal of biological macromolecules.

Molecular modeling studies of phenoxypyrimidinyl imidazoles as p38 kinase inhibitors using QSAR and docking.

G N Sastry, G. N. Sastry, G K Ravindra, 2008, European journal of medicinal chemistry.

Pyrazole derivatives as potent inhibitors of c-Jun N-terminal kinase: synthesis and SAR studies.

Ravindra G. Kulkarni, A. Doma, G. N. Sastry, 2014, Bioorganic & medicinal chemistry.

Feasibility of Carbon Nanomaterials as Gas Sensors: a Computational Study

G. N. Sastry, D. Umadevi, 2014 .

Quantum Mechanical Study of Physisorption of Nucleobases on Carbon Materials: Graphene versus Carbon Nanotubes

G. N. Sastry, D. Umadevi, G. Sastry, 2011 .

A machine learning-based approach to determine infection status in recipients of BBV152 (Covaxin) whole-virion inactivated SARS-CoV-2 vaccine for serological surveys

Rajeev K Sukumaran, Promila, C. P. Pandey, 2021, Computers in Biology and Medicine.

Characterization of calcium and magnesium binding domains of human 5-lipoxygenase.

G. N. Sastry, P. H. Bindu, G. M. Sastry, 2004, Biochemical and biophysical research communications.

The impact of basis set superposition error on the structure of ππ dimers

Dolly Vijay, G. Narahari Sastry, Hidehiro Sakurai, 2011 .

The performance of computational techniques in locating the charge separated intermediates in organocatalytic transformations

Yin Wei, Hendrik Zipse, G. N. Sastry, 2009, J. Comput. Chem..

Viability of clathrate hydrates as CO2 capturing agents: a theoretical study.

H. K. Srivastava, G. N. Sastry, G. Sastry, 2011, The journal of physical chemistry. A.

Functionalized Rutile TiO2(110) as a Sorbent To Capture CO2 through Noncovalent Interactions: A Computational Investigation

G. N. Sastry, Y. Soujanya, G. Sastry, 2019, The Journal of Physical Chemistry C.

2D and 3D quantitative structure-activity relationship studies on a series of bis- pyridinium compounds as choline kinase inhibitors

G. N. Sastry, S. Janardhan, P. Srivani, 2006 .

Aromatic-Aromatic Interactions Database, A(2)ID: an analysis of aromatic π-networks in proteins.

G. N. Sastry, Mukesh Chourasia, G. Madhavi Sastry, 2011, International journal of biological macromolecules.

Estimating the binding ability of onium ions with CO₂ and π systems: a computational investigation.

G. N. Sastry, A. Mahadevi, M. A. Hussain, 2015, Physical chemistry chemical physics : PCCP.

Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach

G. N. Sastry, S. Nagamani, S. S. Madugula, 2021, Molecular Diversity.

Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase

G. N. Sastry, Reetu Sharma, 2015, PloS one.

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches

G. Narahari Sastry, Hemant Kumar Srivastava, H. K. Srivastava, 2012, J. Chem. Inf. Model..

FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols

Mohammed H Bohari, G Narahari Sastry, G. N. Sastry, 2012, Journal of Molecular Modeling.

Virtual screening in drug discovery -- a computational perspective.

A Srinivas Reddy, S Priyadarshini Pati, P Praveen Kumar, 2007, Current protein & peptide science.

Modeling anti-HIV compounds: the role of analogue-based approaches.

Mohammed H Bohari, G Narahari Sastry, Hemant Kumar Srivastava, 2012, Current computer-aided drug design.

Machine learning based dynamic consensus model for predicting blood-brain barrier permeability.

G. N. Sastry, H. J. Mahanta, B. Mazumdar, 2023, Computers in biology and medicine.

Molecular dynamics investigation of the active site dynamics of mycobacterial cyclopropane synthase during various stages of the cyclopropanation process.

G Narahari Sastry, Chinmayee Choudhury, C. Choudhury, 2014, Journal of structural biology.

Protein ligand interaction database (PLID)

Raju S. Bapi, G. Madhavi Sastry, G. Narahari Sastry, 2008, Comput. Biol. Chem..

Global seismology and tectonics

A. Michael, G. N. Sastry, S. Baruah, 2020 .

Design, synthesis and cytotoxic studies on the simplified oxy analog of eleutherobin.

G. N. Sastry, S. Chandrasekhar, Dolly Vijay, 2004, Bioorganic & medicinal chemistry letters.

Modulation of hydrogen bonding upon ion binding: Insights into cooperativity

G. Narahari Sastry, G. N. Sastry, A. Mahadevi, 2014 .

Pharmacophore Modelling and Screening: Concepts, Recent Developments and Applications in Rational Drug Design

G. Narahari Sastry, Chinmayee Choudhury, Chinmayee Choudhury, 2019, Challenges and Advances in Computational Chemistry and Physics.

Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study

G. Narahari Sastry, Bhaskar Sharma, Y. Indra Neela, 2016, J. Comput. Chem..

Cation–aromatic database

G Narahari Sastry, G. N. Sastry, A Srinivas Reddy, 2007, Proteins.

On the cooperativity of cation-pi and hydrogen bonding interactions.

Hendrik Zipse, Dolly Vijay, G Narahari Sastry, 2008, The journal of physical chemistry. B.

Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.

G. N. Sastry, S. D. de Visser, Devesh Kumar, 2011, Chemistry.

Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other.

G Narahari Sastry, Soumen Saha, G. N. Sastry, 2015, The journal of physical chemistry. B.

Recent advances in molecular modeling and medicinal chemistry aspects of phospho-glycoprotein.

G. N. Sastry, E. Srinivas, A. R. Rao, 2006, Current drug metabolism.

Synthesis, biological evaluation, and molecular modeling of (E)-2-aryl-5-styryl-1,3,4-oxadiazole derivatives as acetylcholine esterase inhibitors

G. N. Sastry, C. Kumar, A. Kamal, 2013, Medicinal Chemistry Research.

A theoretical study of porphyrin isomers and their core-modified analogues:cis-trans isomerism, tautomerism and relative stabilities

G. N. Sastry, Saju Joseph, M. Punnagai, 2004 .

Uncovering Structural and Molecular Dynamics of ESAT-6:β2M Interaction: Asp53 of Human β2-Microglobulin Is Critical for the ESAT-6:β2M Complexation

R. Raman, G. N. Sastry, Dhiraj Kumar, 2019, The Journal of Immunology.

Agarwood (Aquilaria malaccensis L.) a quality fragrant and medicinally significant plant based essential oil with pharmacological potentials and genotoxicity

G. N. Sastry, M. Lal, Neelav Sarma, 2023, Industrial Crops and Products.

Oxidative properties of a nonheme Ni(II)(O2) complex: Reactivity patterns for C-H activation, aromatic hydroxylation and heteroatom oxidation.

G. N. Sastry, S. D. de Visser, Devesh Kumar, 2011, Chemical communications.

Estimating regio and stereoselectivity in [4+2] cycloadditions of vinyl-substituted cyclic dienes with maleic anhydride.

G. N. Sastry, G. Gayatri, 2009, The journal of physical chemistry. A.

Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study

G. N. Sastry, D. Umadevi, S. Panigrahi, 2016, Journal of Chemical Sciences.

The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors.

G Narahari Sastry, Hemant Kumar Srivastava, Chinmayee Choudhury, 2012, Medicinal chemistry (Shariqah (United Arab Emirates)).

Computational studies on siblings en-route to fullerenes: Study of curved polycyclic aromatic hydrocarbons

G. N. Sastry, 2006 .

Theoretical study on the structure and stability of ring inverted porphyrin isomers

G. N. Sastry, M. Punnagai, 2004 .

Quantifying dispersion interaction: A study of alkane and alkene dimers

G. N. Sastry, D. Umadevi, J. R. Premkumar, 2014 .

Effect of solvation on ion binding to imidazole and methylimidazole.

G Narahari Sastry, Bhaskar Sharma, G. N. Sastry, 2011, The journal of physical chemistry. A.

Hydrogen bonding in water clusters and their ionized counterparts.

G Narahari Sastry, G. N. Sastry, A. Mahadevi, 2010, The journal of physical chemistry. B.

Active site acidic residues and structural analysis of modelled human aromatase: A potential drug target for breast cancer

G. Madhavi Sastry, G. Narahari Sastry, J. Narashima Murthy, 2006, J. Comput. Aided Mol. Des..

Homology modeling of membrane proteins: A critical assessment

G. Madhavi Sastry, G. Narahari Sastry, E. Srinivas, 2006, Comput. Biol. Chem..

A Computational Study on π and σ Modes of Metal Ion Binding to Heteroaromatics (CH)5-mXmand (CH)6-mXm(X = N and P): Contrasting Preferences Between Nitrogen- and Phosphorous-Substituted Rings†

Dolly Vijay, G. Narahari Sastry, G. N. Sastry, 2006 .

Screening of phytochemicals for potential breast cancer targets BRCA1 and BARD1: A network pharmacology approach

G. N. Sastry, S. Nagamani, E. Jamir, 2023, Indian Journal of Biochemistry and Biophysics.

Structure-function relationships among selected human coronaviruses

G. N. Sastry, S. Nagamani, E. Jamir, 2022, Indian Journal of Biochemistry & Biophysics.

Polypharmacology guided drug repositioning approach for SARS-CoV2

G. N. Sastry, S. Nagamani, E. Jamir, 2023, PloS one.

Correlating Binding Site Residues of the Protein and Ligand Features to Its Functionality

S. Durga Bhavani, Raju S. Bapi, T. Sobha Rani, 2011, SEMCCO.

Stability estimation through multivariate approach among solasodine-rich lines of Solanum khasianum (C.B. Clarke): an important industrial plant

G. N. Sastry, M. Lal, Twahira Begum, 2023, Frontiers in Plant Science.

Quinazolinone linked pyrrolo[2,1-c][1,4]benzodiazepine (PBD) conjugates: Design, synthesis and biological evaluation as potential anticancer agents.

Hemant Kumar Srivastava, Farheen Sultana, Subrata Sen, 2010, Bioorganic & medicinal chemistry.

Effect of the axial ligand on substrate sulfoxidation mediated by iron(IV)-oxo porphyrin cation radical oxidants.

G. N. Sastry, Devesh Kumar, Sam P. de Visser, 2011, Chemistry.

Virtual screening filters for the design of type II p38 MAP kinase inhibitors: a fragment based library generation approach.

G. N. Sastry, P. Badrinarayan, 2012, Journal of molecular graphics & modelling.

Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis $$(\mathbf{MPDS}^{\mathbf{TB}})$$(MPDSTB)

Arun Sharma, Prasun Dutta, Devesh Kumar, 2017 .

Rational approaches towards lead optimization of kinase inhibitors: the issue of specificity.

G Narahari Sastry, Preethi Badrinarayan, G. N. Sastry, 2013, Current pharmaceutical design.

DFT study of core‐modified porphyrin isomers

G. N. Sastry, Y. Soujanya, B. Sateesh, 2007 .

Mechanism of S-oxygenation by a cysteine dioxygenase model complex.

G. N. Sastry, S. D. de Visser, Devesh Kumar, 2012, The journal of physical chemistry. A.

Galaxy for open-source computational drug discovery solutions

R. Parthasarathi, G. N. Sastry, S. Nagamani, 2023, Expert opinion on drug discovery.

Noncovalent interaction of carbon nanostructures.

G. N. Sastry, D. Umadevi, S. Panigrahi, 2014, Accounts of chemical research.