List of works - Prasad V. Bharatam

'Sum of activities' as dependent parameter: a new CoMFA-based approach for the design of pan PPAR agonists

scientific article published on 28 March 2008

2-Aminopyrimidine based 4-aminoquinoline anti-plasmodial agents. Synthesis, biological activity, structure–activity relationship and mode of action studies ⬇️

scientific article published on March 13, 2012

3D-QSAR CoMFA study on indenopyrazole derivatives as cyclin dependent kinase 4 (CDK4) and cyclin dependent kinase 2 (CDK2) inhibitors

scientific article published on 04 August 2006

3D-QSAR CoMFA study on oxindole derivatives as cyclin dependent kinase 1 (CDK1) and cyclin dependent kinase 2 (CDK2) inhibitors

scientific article published on 01 January 2007

3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme

scientific article published on 6 September 2009

3D-QSAR and molecular docking studies on 3-anilino-4-arylmaleimide derivatives as glycogen synthase kinase-3β inhibitors

scientific article published on 30 January 2012

3D-QSAR and molecular docking studies on pyrazolopyrimidine derivatives as glycogen synthase kinase-3beta inhibitors

scientific article published on 03 September 2006

3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: an insight into the criteria for selectivity

scientific article published on 24 January 2007

3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy

scientific article published in May 2004

3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists

scientific article published on 16 February 2007

A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors

scientific article published in October 2010

A new chiral shift reagent for the determination of enantiomeric excess and absolute configuration in cyanohydrins.

scientific article published on 05 January 2009

A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ.

scientific article published on 15 October 2010

A simple, mild, and regioselective method for the benzylation of carbohydrate derivatives promoted by silver carbonate

scientific article published on 14 January 2010

A study of BF3-promoted ortho lithiation of anilines and DFT calculations on the role of fluorine-lithium interactions

scientific article published in January 2008

Additivity of molecular fields: CoMFA study on dual activators of PPARalpha and PPARgamma

scientific article published in April 2005

An experimental and computational study of stereoselectivity and reactivity in Lewis acid promoted lithiation-substitution of tertiary amines

scientific article published on 27 March 2007

Binding modes of 2,4-diaminoquinazoline and 2,4-diaminopteridine analogs to P. falciparum dihydrofolate reductase enzyme: Molecular docking studies.

scientific article

Biotransformation of Isoniazid by Cytochromes P450: Analyzing the Molecular Mechanism using Density Functional Theory

scientific article published on 26 September 2017

Bonding trends of thiosemicarbazones in mononuclear and dinuclear copper(I) complexes: syntheses, structures, and theoretical aspects.

scientific article published in February 2006

C-H bond functionalization under metalation-deprotonation process: regioselective direct arylation of 3-aminoimidazo[1,2-a]pyrazine

scientific article published on 07 September 2012

CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis

scientific article published on 12 May 2011

Can Remote N-Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure, and Quantum Chemical Analysis of N+ -Centered Complexes

scientific article published on 5 March 2018

Carbene generation by cytochromes and electronic structure of heme-iron-porphyrin-carbene complex: a quantum chemical study

scientific article published on 5 April 2013

Chiral solvating agents for cyanohydrins and carboxylic acids.

scientific article published on August 2010

CoMFA analysis of dual/multiple PPAR activators.

scientific article published on 30 January 2008

Cobalt-Catalyzed Regioselective Ortho C(sp2)-H Bond Nitration of Aromatics through Proton-Coupled Electron Transfer Assistance

scientific article published on 21 June 2017

Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors

scientific article

Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme

scientific article published on 05 June 2010

Conformational polymorphism in sulfonylurea drugs: electronic structure analysis.

scientific article published on September 2010

Dendrimer building toolkit: model building and characterization of various dendrimer architectures

scientific article published on 14 June 2012

Density functional study on the cytochrome-mediated S-oxidation: identification of crucial reactive intermediate on the metabolic path of thiazolidinediones

scientific article published on 15 October 2012

Design of benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis

scientific article published on 12 January 2008

Design of fructose-2,6-bisphosphatase inhibitors: a novel virtual screening approach.

scientific article published on 20 June 2007

Design of glycogen synthase kinase-3 inhibitors: an overview on recent advancements.

scientific article published on January 2013

Divalent N(I) character in 2-(thiazol-2-yl)guanidine: an electronic structure analysis

scientific article published on 04 September 2012

Divalent N(I) compounds with two lone pairs on nitrogen

scientific article published on 08 June 2011

Electronic structure and reactivity of guanylthiourea: a quantum chemical study

scientific article published in April 2010

Entrapment and kinetic resolution of stabilized axial and equatorial conformers of spiro-β-lactams

scientific article published on 29 June 2011

Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine

scientific article published on 22 April 2013

Formation/fate of reactive metabolites from general anesthetics and a comparison of toxic and non-toxic analogues: a DFT study

scientific article published in January 2012

Fourth generation detour matrix-based topological indices for QSAR/QSPR - part-1: development and evaluation.

scientific article

Geometry Driven Intramolecular Oxidative Cyclization of Enamides: An Umpolung Annulation of Primary Benzamides with Acrylates for the Synthesis of 3-Methyleneisoindolin-1-ones.

scientific article published on 26 June 2017

Identification of druggable targets for Acinetobacter baumannii via subtractive genomics and plausible inhibitors for MurA and MurB.

scientific article published on 12 July 2013

Identification of potential glycogen kinase-3 inhibitors by structure based virtual screening

scientific article published on 19 April 2007

Important pharmacophoric features of pan PPAR agonists: common chemical feature analysis and virtual screening

scientific article published on 31 January 2009

Investigation of potential glycogen synthase kinase 3 inhibitors using pharmacophore mapping and virtual screening

scientific article published in September 2006

Keto<==>enol, imine<==>enamine, and nitro<==>aci-nitro tautomerism and their interrelationship in substituted nitroethylenes. Keto, imine, nitro, and vinyl substituent effects and the importance of H-bonding

scientific article published on 01 July 2000

Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate

scientific article published on 21 May 2012

Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs).

scientific article published on 13 February 2008

Modelling and informatics in the analysis of P. falciparum DHFR enzyme inhibitors.

scientific article published on January 2008

Molecular Basis of Water Sorption Behavior of Rivaroxaban-Malonic Acid Cocrystal

scientific article published on 19 June 2019

Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal

scientific article published in 2024

Molecular electrostatic potentials in the design of dendrimers for the delivery of glitazones

scientific article published on 01 September 2006

N-Fused Imidazoles As Novel Anticancer Agents That Inhibit Catalytic Activity of Topoisomerase IIα and Induce Apoptosis in G1/S Phase ⬇️

scientific article published on June 23, 2011

NL Systems as New-Generation Phase-Transfer Catalysts

scientific article published on 16 August 2018

New PPARgamma ligands based on 2-hydroxy-1,4-naphthoquinone: computer-aided design, synthesis, and receptor-binding studies

scientific article published in May 2008

New PPARgamma ligands based on barbituric acid: virtual screening, synthesis and receptor binding studies

scientific article published on 14 August 2008

New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies

scientific article published in January 2006

Novel (+)N(<--L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes

scientific article published on 05 January 2009

Oxone-DMSO Triggered Methylene Insertion and C(sp2)-C(sp3)-H-C(sp2) Bond Formation to Access Functional Bis-Heterocycles

scientific article published on 12 March 2020

Pharmacophoric features of biguanide derivatives: an electronic and structural analysis

scientific article

Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis ⬇️

scientific article published on January 17, 2013

Rationalization of Benzazole-2-carboxylate versus Benzazine-3-one/Benzazine-2,3-dione Selectivity Switch during Cyclocondensation of 2-Aminothiophenols/Phenols/Anilines with 1,2-Biselectrophiles in Aqueous Medium

scientific article published on 28 August 2017

Reaction behaviour of arylamines with nitroalkenes in the presence of bismuth(iii) triflate: an easy access to 2,3-dialkylquinolines

scientific article published on 01 March 2020

S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study

scientific article published on 07 January 2011

Selectivity criterion for pyrazolo[3,4-b]pyrid[az]ine derivatives as GSK-3 inhibitors: CoMFA and molecular docking studies

scientific article published on 10 July 2007

Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition

scientific article published on 5 November 2009

Site-selective electrophilic cyclization and subsequent ring-opening: a synthetic route to pyrrolo[1,2-a]quinolines and indolizines

scientific article published on 17 September 2012

Solid-state characterization of rifampicin samples and its biopharmaceutic relevance

scientific article published on 01 June 2004

Structural elaboration of a natural product: identification of 3,3'-diindolylmethane aminophosphonate and urea derivatives as potent anticancer agents

scientific article published on 28 August 2013

Structure based de novo design of novel glycogen synthase kinase 3 inhibitors

scientific article published on 18 March 2007

Structure-based approaches in the design of GSK-3 selective inhibitors.

scientific article published on August 2007

Studies on some glitazones having pyridine as the linker unit

scientific article published on February 2004

Sulfoximine-Assisted One-Pot Unsymmetrical Multiple Annulation of Arenes: A Combined Experimental and Computational Study

scientific article published on 17 August 2018

Synthesis and evaluation of S-4-(3-thienyl)phenyl-alpha-methylacetic acid.

scientific article published in February 2004

Synthesis, in vitro and in silico evaluation of l-tyrosine containing PPARalpha/gamma dual agonists

scientific article published on 12 December 2006

The importance of four‐membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway

scientific article published on 02 June 2022

Theoretical studies on electron delocalization in diaminoguanidine

scientific article published in February 2006

To bend or not to bend! The dilemma of allenes

scientific article published on 17 March 2011

Toxic Metabolite Formation from Troglitazone (TGZ): New Insights from a DFT Study

article

List of works by Prasad V. Bharatam

'Sum of activities' as dependent parameter: a new CoMFA-based approach for the design of pan PPAR agonists

2-Aminopyrimidine based 4-aminoquinoline anti-plasmodial agents. Synthesis, biological activity, structure–activity relationship and mode of action studies ⬇️

3D-QSAR CoMFA study on indenopyrazole derivatives as cyclin dependent kinase 4 (CDK4) and cyclin dependent kinase 2 (CDK2) inhibitors

3D-QSAR CoMFA study on oxindole derivatives as cyclin dependent kinase 1 (CDK1) and cyclin dependent kinase 2 (CDK2) inhibitors

3D-QSAR analysis of cycloguanil derivatives as inhibitors of A16V + S108T mutant Plasmodium falciparum dihydrofolate reductase enzyme

3D-QSAR and molecular docking studies on 3-anilino-4-arylmaleimide derivatives as glycogen synthase kinase-3β inhibitors

3D-QSAR and molecular docking studies on pyrazolopyrimidine derivatives as glycogen synthase kinase-3beta inhibitors

3D-QSAR and molecular docking study on bisarylmaleimide series as glycogen synthase kinase 3, cyclin dependent kinase 2 and cyclin dependent kinase 4 inhibitors: an insight into the criteria for selectivity

3D-QSAR studies of pyruvate dehydrogenase kinase inhibitors based on a divide and conquer strategy

3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists

A common feature-based 3D-pharmacophore model generation and virtual screening: identification of potential PfDHFR inhibitors

A new chiral shift reagent for the determination of enantiomeric excess and absolute configuration in cyanohydrins.

A new colorimetric chemodosimeter for Hg2+ based on charge-transfer compound of N-methylpyrrole with TCNQ.

A simple, mild, and regioselective method for the benzylation of carbohydrate derivatives promoted by silver carbonate

A study of BF3-promoted ortho lithiation of anilines and DFT calculations on the role of fluorine-lithium interactions

Additivity of molecular fields: CoMFA study on dual activators of PPARalpha and PPARgamma

An experimental and computational study of stereoselectivity and reactivity in Lewis acid promoted lithiation-substitution of tertiary amines

Binding modes of 2,4-diaminoquinazoline and 2,4-diaminopteridine analogs to P. falciparum dihydrofolate reductase enzyme: Molecular docking studies.

Biotransformation of Isoniazid by Cytochromes P450: Analyzing the Molecular Mechanism using Density Functional Theory

Bonding trends of thiosemicarbazones in mononuclear and dinuclear copper(I) complexes: syntheses, structures, and theoretical aspects.

C-H bond functionalization under metalation-deprotonation process: regioselective direct arylation of 3-aminoimidazo[1,2-a]pyrazine

CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis

Can Remote N-Heterocyclic Carbenes Coordinate with Main Group Elements? Synthesis, Structure, and Quantum Chemical Analysis of N+ -Centered Complexes

Carbene generation by cytochromes and electronic structure of heme-iron-porphyrin-carbene complex: a quantum chemical study

Chiral solvating agents for cyanohydrins and carboxylic acids.

CoMFA analysis of dual/multiple PPAR activators.

Cobalt-Catalyzed Regioselective Ortho C(sp2)-H Bond Nitration of Aromatics through Proton-Coupled Electron Transfer Assistance

Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors

Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme

Conformational polymorphism in sulfonylurea drugs: electronic structure analysis.

Dendrimer building toolkit: model building and characterization of various dendrimer architectures

Density functional study on the cytochrome-mediated S-oxidation: identification of crucial reactive intermediate on the metabolic path of thiazolidinediones

Design of benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis

Design of fructose-2,6-bisphosphatase inhibitors: a novel virtual screening approach.

Design of glycogen synthase kinase-3 inhibitors: an overview on recent advancements.

Divalent N(I) character in 2-(thiazol-2-yl)guanidine: an electronic structure analysis

Divalent N(I) compounds with two lone pairs on nitrogen

Electronic structure and reactivity of guanylthiourea: a quantum chemical study

Entrapment and kinetic resolution of stabilized axial and equatorial conformers of spiro-β-lactams

Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amine

Formation/fate of reactive metabolites from general anesthetics and a comparison of toxic and non-toxic analogues: a DFT study

Fourth generation detour matrix-based topological indices for QSAR/QSPR - part-1: development and evaluation.

Geometry Driven Intramolecular Oxidative Cyclization of Enamides: An Umpolung Annulation of Primary Benzamides with Acrylates for the Synthesis of 3-Methyleneisoindolin-1-ones.

Identification of druggable targets for Acinetobacter baumannii via subtractive genomics and plausible inhibitors for MurA and MurB.

Identification of potential glycogen kinase-3 inhibitors by structure based virtual screening

Important pharmacophoric features of pan PPAR agonists: common chemical feature analysis and virtual screening

Investigation of potential glycogen synthase kinase 3 inhibitors using pharmacophore mapping and virtual screening

Keto<==>enol, imine<==>enamine, and nitro<==>aci-nitro tautomerism and their interrelationship in substituted nitroethylenes. Keto, imine, nitro, and vinyl substituent effects and the importance of H-bonding

Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate

Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs).

Modelling and informatics in the analysis of P. falciparum DHFR enzyme inhibitors.

Molecular Basis of Water Sorption Behavior of Rivaroxaban-Malonic Acid Cocrystal

Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal

Molecular electrostatic potentials in the design of dendrimers for the delivery of glitazones

N-Fused Imidazoles As Novel Anticancer Agents That Inhibit Catalytic Activity of Topoisomerase IIα and Induce Apoptosis in G1/S Phase ⬇️

NL Systems as New-Generation Phase-Transfer Catalysts

New PPARgamma ligands based on 2-hydroxy-1,4-naphthoquinone: computer-aided design, synthesis, and receptor-binding studies

New PPARgamma ligands based on barbituric acid: virtual screening, synthesis and receptor binding studies

New leads for selective GSK-3 inhibition: pharmacophore mapping and virtual screening studies

Novel (+)N(<--L)2 species with two lone pairs on nitrogen: systems isoelectronic to carbodicarbenes

Oxone-DMSO Triggered Methylene Insertion and C(sp2)-C(sp3)-H-C(sp2) Bond Formation to Access Functional Bis-Heterocycles

Pharmacophoric features of biguanide derivatives: an electronic and structural analysis

Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis ⬇️

Rationalization of Benzazole-2-carboxylate versus Benzazine-3-one/Benzazine-2,3-dione Selectivity Switch during Cyclocondensation of 2-Aminothiophenols/Phenols/Anilines with 1,2-Biselectrophiles in Aqueous Medium

Reaction behaviour of arylamines with nitroalkenes in the presence of bismuth(iii) triflate: an easy access to 2,3-dialkylquinolines

S-oxidation of thiazolidinedione with hydrogen peroxide, peroxynitrous acid, and C4a-hydroperoxyflavin: a theoretical study

Selectivity criterion for pyrazolo[3,4-b]pyrid[az]ine derivatives as GSK-3 inhibitors: CoMFA and molecular docking studies

Shape- and chemical feature-based 3D-pharmacophore model generation and virtual screening: identification of potential leads for P. falciparum DHFR enzyme inhibition

Site-selective electrophilic cyclization and subsequent ring-opening: a synthetic route to pyrrolo[1,2-a]quinolines and indolizines

Solid-state characterization of rifampicin samples and its biopharmaceutic relevance

Structural elaboration of a natural product: identification of 3,3'-diindolylmethane aminophosphonate and urea derivatives as potent anticancer agents

Structure based de novo design of novel glycogen synthase kinase 3 inhibitors

Structure-based approaches in the design of GSK-3 selective inhibitors.

Studies on some glitazones having pyridine as the linker unit

Sulfoximine-Assisted One-Pot Unsymmetrical Multiple Annulation of Arenes: A Combined Experimental and Computational Study

Synthesis and evaluation of S-4-(3-thienyl)phenyl-alpha-methylacetic acid.

Synthesis, in vitro and in silico evaluation of l-tyrosine containing PPARalpha/gamma dual agonists

The importance of four‐membered NHCs in stabilizing Breslow intermediates on benzoin condensation pathway

Theoretical studies on electron delocalization in diaminoguanidine