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Green and highly efficient MCR strategy for the synthesis of pyrimidine analogs in water via C–C and C–N bond formation and docking studies

Research on chemical intermediates, 2021-11, Vol.47 (11), p.4477-4496

2021

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Highly efficient synthesis of isoxazolones and pyrazolones using g-C3N4·OH nanocomposite with their in silico molecular docking, pharmacokinetics and simulation studies

Scientific reports, 2024-08, Vol.14 (1), p.19123-22

2024

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Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach

Scientific reports, 2023-10, Vol.13 (1), p.18090-18090, Article 18090

2023

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Glycerol based carbon sulfonic acid catalyzed synthesis, in silico studies and in vitro biological evaluation of isonicotinohydrazide derivatives as potent antimicrobial and anti-tubercular agents

Heliyon, 2023-02, Vol.9 (2), p.e13226-e13226, Article e13226

2023

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Dissociation Constants of Amine Solvents Used in CO2 Capture: Titrimetric Estimation and Density Functional Theory Calculation

Industrial & engineering chemistry research, 2023-05, Vol.62 (20), p.7868-7876

2023

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Dissociation Constants of Amine Solvents Used in CO 2 Capture: Titrimetric Estimation and Density Functional Theory Calculation

Industrial & engineering chemistry research, 2023-05, Vol.62 (20), p.7868-7876

2023

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Computational studies to identify the common type‐I and type‐II inhibitors against the CDK8 enzyme

Journal of cellular biochemistry, 2022-03, Vol.123 (3), p.628-643

2022

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Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and dynamics approach

Journal of biomolecular structure & dynamics, 2023-10, p.1-14

2023

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Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2022, Vol.40 (1), p.31-43

2022

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Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism

Journal of physical organic chemistry, 2022-01, Vol.35 (1), p.n/a

2022

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A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule

Journal of molecular structure, 2021-03, Vol.1228, p.129443, Article 129443

2021

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Designing, syntheses, characterization, computational study and biological activities of silver-phenothiazine metal complex

Journal of molecular structure, 2015-11, Vol.1099, p.135-141

2015

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Computational and bioinformatics tools for understanding disease mechanisms

Biocell, 2024, p.1-10

2024

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Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations

Computers in biology and medicine, 2023-07, Vol.161, p.107055-107055, Article 107055

2023

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Identification of natural compound inhibitors against Pf DXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Journal of cellular biochemistry, 2019-09, Vol.120 (9), p.14531-14543

2019

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Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Journal of cellular biochemistry, 2019-09, Vol.120 (9), p.14531-14543

2019

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Carbon-SO3H: An efficient catalyst for the synthesis of biscoumarin under ambient reaction conditions and their in silico studies

Synthetic communications, 2020-08, Vol.50 (16), p.2440-2460

2020

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Structure‐Based Computational Approach in Search of the Potent Molecules Targeting Phosphoglycerate Dehydrogenase (PHGDH) Enzyme for Cancer Treatment

ChemistrySelect (Weinheim), 2024-11, Vol.9 (41)

2024

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Mechanochemical Approach for the Selective Synthesis of 1,2-Disubstituted Benzimidazoles and Their Molecular Docking Studies

Polycyclic aromatic compounds, 2022-04, Vol.42 (4), p.1201-1219

2022

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Dissociation Constant of Di‐ and Tri‐Basic Solvents Based on Piperazine and Its Derivatives for Post‐Combustion CO2 Capture

ChemistrySelect (Weinheim), 2024-04, Vol.9 (14), p.n/a

2024

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A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme

Journal of biomolecular structure & dynamics, 2020-06, Vol.38 (9), p.2704-2716

2020

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Strategies for the organocatalytic asymmetric synthesis of bridged acetal

Materials today : proceedings, 2022, Vol.62, p.7007-7018

2022

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Dissociation Constant of Di‐ and Tri‐Basic Solvents Based on Piperazine and Its Derivatives for Post‐Combustion CO 2 Capture

ChemistrySelect (Weinheim), 2024-04, Vol.9 (14)

2024

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Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.2002-2015

2023

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DFT/TD‐DFT Based Study to Decipher the Proton Transfer Process in Anion Sensing Mechanism of NTS Molecule

ChemistrySelect (Weinheim), 2020-05, Vol.5 (18), p.5437-5450

2020

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Green and highly efficient MCR strategy for the synthesis of pyrimidine analogs in water via C–C and C–N bond formation and docking studies

Highly efficient synthesis of isoxazolones and pyrazolones using g-C3N4·OH nanocomposite with their in silico molecular docking, pharmacokinetics and simulation studies

Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach

Glycerol based carbon sulfonic acid catalyzed synthesis, in silico studies and in vitro biological evaluation of isonicotinohydrazide derivatives as potent antimicrobial and anti-tubercular agents

Dissociation Constants of Amine Solvents Used in CO2 Capture: Titrimetric Estimation and Density Functional Theory Calculation

Dissociation Constants of Amine Solvents Used in CO 2 Capture: Titrimetric Estimation and Density Functional Theory Calculation

Computational studies to identify the common type‐I and type‐II inhibitors against the CDK8 enzyme

Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and dynamics approach

Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations

Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism

A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule

Designing, syntheses, characterization, computational study and biological activities of silver-phenothiazine metal complex

Computational and bioinformatics tools for understanding disease mechanisms

Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations

Identification of natural compound inhibitors against Pf DXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Identification of natural compound inhibitors against PfDXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Carbon-SO3H: An efficient catalyst for the synthesis of biscoumarin under ambient reaction conditions and their in silico studies

Structure‐Based Computational Approach in Search of the Potent Molecules Targeting Phosphoglycerate Dehydrogenase (PHGDH) Enzyme for Cancer Treatment

Mechanochemical Approach for the Selective Synthesis of 1,2-Disubstituted Benzimidazoles and Their Molecular Docking Studies

Dissociation Constant of Di‐ and Tri‐Basic Solvents Based on Piperazine and Its Derivatives for Post‐Combustion CO2 Capture

A profound computational study to prioritize the natural compound inhibitors against the P. falciparum orotidine-5-monophosphate decarboxylase enzyme

Strategies for the organocatalytic asymmetric synthesis of bridged acetal

Dissociation Constant of Di‐ and Tri‐Basic Solvents Based on Piperazine and Its Derivatives for Post‐Combustion CO 2 Capture

Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies

DFT/TD‐DFT Based Study to Decipher the Proton Transfer Process in Anion Sensing Mechanism of NTS Molecule

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