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Protonation states at different pH, conformational changes and impact of glycosylation in synapsin Ia

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (31), p.16718-16729

2021

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Identification of potential TNF-α inhibitors: from in silico to in vitro studies

Scientific reports, 2020-12, Vol.10 (1), p.20974, Article 20974

2020

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Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach

Scientific reports, 2021-09, Vol.11 (1), p.18707-19, Article 18707

2021

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Discovery of drug targets and therapeutic agents based on drug repositioning to treat lung adenocarcinoma

Biomedicine & pharmacotherapy, 2023-05, Vol.161, p.114486-114486, Article 114486

2023

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Identification of Selective BRD9 Inhibitor via Integrated Computational Approach

International journal of molecular sciences, 2022-11, Vol.23 (21), p.13513

2022

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Discovery of Cell-Permeable Allosteric Inhibitors of Liver Pyruvate Kinase: Design and Synthesis of Sulfone-Based Urolithins

International journal of molecular sciences, 2024-07, Vol.25 (14), p.7986

2024

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Synthesis of a New Class of Spirooxindole-Benzo[ b ]Thiophene-Based Molecules as Acetylcholinesterase Inhibitors

Molecules (Basel, Switzerland), 2020-10, Vol.25 (20), p.4671

2020

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Phenylpyrazalopyrimidines as Tyrosine Kinase Inhibitors: Synthesis, Antiproliferative Activity, and Molecular Simulations

Molecules (Basel, Switzerland), 2020-05, Vol.25 (9), p.2135

2020

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Designing Functionally Substituted Pyridine-Carbohydrazides for Potent Antibacterial and Devouring Antifungal Effect on Multidrug Resistant (MDR) Strains

Molecules (Basel, Switzerland), 2023-01, Vol.28 (1), p.212

2023

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New spiro-indeno[1,2- b ]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights

Journal of enzyme inhibition and medicinal chemistry, 2023-12, Vol.38 (1), p.2281260-2281260

2023

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A Gene Co-Expression Network-Based Drug Repositioning Approach Identifies Candidates for Treatment of Hepatocellular Carcinoma

Cancers, 2022-03, Vol.14 (6), p.1573

2022

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Synthesis, In Vitro and in Cell Study of a New Spirooxindoles-Based N-Alkylated Maleimides Targeting HER2/3 Signaling Pathway

Polycyclic aromatic compounds, 2023-07, Vol.43 (6), p.5251-5275

2023

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3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model

International journal of molecular sciences, 2016-04, Vol.17 (5), p.657-657

2016

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Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKβ

Heliyon, 2020-06, Vol.6 (6), p.e04125-e04125, Article e04125

2020

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Exploring pyrrolidinyl-spirooxindole natural products as promising platforms for the synthesis of novel spirooxindoles as EGFR/CDK2 inhibitors for halting breast cancer cells

Frontiers in chemistry, 2024-02, Vol.12, p.1364378-1364378

2024

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Unraveling the versatility of human serum albumin - A comprehensive review of its biological significance and therapeutic potential

Current research in structural biology, 2023-01, Vol.6, p.100114-100114, Article 100114

2023

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Exploring Novel N‑Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach

ACS omega, 2019-08, Vol.4 (9), p.13658-13670

2019

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Benzilydene and thiourea derivatives as new classes of carbonic anhydrase inhibitors: an in vitro and molecular docking study

Medicinal chemistry research, 2021-03, Vol.30 (3), p.552-563

2021

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Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer

Heliyon, 2023-11, Vol.9 (11), p.e21312-e21312, Article e21312

2023

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Tambulin from Zanthoxylum armatum acutely potentiates the glucose-induced insulin secretion via KATP-independent Ca2+-dependent amplifying pathway

Biomedicine & pharmacotherapy, 2019-12, Vol.120, p.109348-109348, Article 109348

2019

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Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

Journal of biomolecular structure & dynamics, 2021-04, Vol.39 (7), p.2607-2616

2021

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Enamine Barbiturates and Thiobarbiturates as a New Class of Bacterial Urease Inhibitors

Applied sciences, 2020-05, Vol.10 (10), p.3523

2020

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Epigenetic modulation by targeting bromodomain containing protein 9 (BRD9): Its therapeutic potential and selective inhibition

International journal of biological macromolecules, 2023-03, Vol.230, p.123428-123428, Article 123428

2023

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Probing CAS database as prospective antiviral agents against SARS-CoV-2 main protease

Journal of molecular structure, 2021-05, Vol.1231, p.129953-129953, Article 129953

2021

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Benzophenone and coumarin derivatives as 3-CLPro inhibitors: Targeting cytokine storm through in silico and in vitro approaches

Journal of molecular structure, 2022-10, Vol.1265, p.133478, Article 133478

2022

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Protonation states at different pH, conformational changes and impact of glycosylation in synapsin Ia

Identification of potential TNF-α inhibitors: from in silico to in vitro studies

Exploration of the structural requirements of Aurora Kinase B inhibitors by a combined QSAR, modelling and molecular simulation approach

Discovery of drug targets and therapeutic agents based on drug repositioning to treat lung adenocarcinoma

Identification of Selective BRD9 Inhibitor via Integrated Computational Approach

Discovery of Cell-Permeable Allosteric Inhibitors of Liver Pyruvate Kinase: Design and Synthesis of Sulfone-Based Urolithins

Synthesis of a New Class of Spirooxindole-Benzo[ b ]Thiophene-Based Molecules as Acetylcholinesterase Inhibitors

Phenylpyrazalopyrimidines as Tyrosine Kinase Inhibitors: Synthesis, Antiproliferative Activity, and Molecular Simulations

Designing Functionally Substituted Pyridine-Carbohydrazides for Potent Antibacterial and Devouring Antifungal Effect on Multidrug Resistant (MDR) Strains

New spiro-indeno[1,2- b ]quinoxalines clubbed with benzimidazole scaffold as CDK2 inhibitors for halting non-small cell lung cancer; stereoselective synthesis, molecular dynamics and structural insights

A Gene Co-Expression Network-Based Drug Repositioning Approach Identifies Candidates for Treatment of Hepatocellular Carcinoma

Synthesis, In Vitro and in Cell Study of a New Spirooxindoles-Based N-Alkylated Maleimides Targeting HER2/3 Signaling Pathway

3D-QSAR Studies on Barbituric Acid Derivatives as Urease Inhibitors and the Effect of Charges on the Quality of a Model

Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKβ

Exploring pyrrolidinyl-spirooxindole natural products as promising platforms for the synthesis of novel spirooxindoles as EGFR/CDK2 inhibitors for halting breast cancer cells

Unraveling the versatility of human serum albumin - A comprehensive review of its biological significance and therapeutic potential

Exploring Novel N‑Myristoyltransferase Inhibitors: A Molecular Dynamics Simulation Approach

Benzilydene and thiourea derivatives as new classes of carbonic anhydrase inhibitors: an in vitro and molecular docking study

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer

Tambulin from Zanthoxylum armatum acutely potentiates the glucose-induced insulin secretion via KATP-independent Ca2+-dependent amplifying pathway

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

Enamine Barbiturates and Thiobarbiturates as a New Class of Bacterial Urease Inhibitors

Epigenetic modulation by targeting bromodomain containing protein 9 (BRD9): Its therapeutic potential and selective inhibition

Probing CAS database as prospective antiviral agents against SARS-CoV-2 main protease

Benzophenone and coumarin derivatives as 3-CLPro inhibitors: Targeting cytokine storm through in silico and in vitro approaches

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