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Covalent Versus Non-covalent Enzyme Inhibition: Which Route Should We Take? A Justification of the Good and Bad from Molecular Modelling Perspective

The Protein Journal, 2020-04, Vol.39 (2), p.97-105

2020

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Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity

Chemical reviews, 2014-01, Vol.114 (1), p.493-537

2014

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Structural Insights into the Role of Pseudouridimycin Binding in Disruption of Bacterial RNA Polymerase Bridge Helix Conformational Arrangement

Current pharmaceutical biotechnology, 2023-01, Vol.24 (4), p.562

2023

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An Update on the Pharmacological Usage of Curcumin: Has it Failed in the Drug Discovery Pipeline?

Cell biochemistry and biophysics, 2020-09, Vol.78 (3), p.267-289

2020

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Multi-catalytic Sites Inhibition of Bcl2 Induces Expanding of Hydrophobic Groove: A New Avenue Towards Waldenström Macroglobulinemia Therapy

The Protein Journal, 2022-04, Vol.41 (2), p.201-215

2022

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Antibiotic resistance: bioinformatics-based understanding as a functional strategy for drug design

RSC advances, 2020-05, Vol.1 (31), p.18451-18468

2020

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The Unusual Architecture of RNA-Dependent RNA Polymerase (RdRp)'s Catalytic Chamber Provides a Potential Strategy for Combination Therapy against COVID-19

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2806

2023

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Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective

The Protein Journal, 2021-10, Vol.40 (5), p.601-655

2021

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Pharmacophore-Based 3D-QSAR Analysis of Thienyl Chalcones as a New Class of Human MAO‑B Inhibitors: Investigation of Combined Quantum Chemical and Molecular Dynamics Approach

The journal of physical chemistry. B, 2017-02, Vol.121 (6), p.1186-1203

2017

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Targeting HCV polymerase: a structural and dynamic perspective into the mechanism of selective covalent inhibition

RSC advances, 2018-12, Vol.8 (73), p.4221-42222

2018

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Theory and applications of covalent docking in drug discovery: merits and pitfalls

Molecules, 2015-01, Vol.20 (2), p.1984-2000

2015

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Unravelling the Structural Mechanism of Action of 5-methyl-5-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione in Dual-Targeting Tankyrase 1 and 2: A Novel Avenue in Cancer Therapy

Cell biochemistry and biophysics, 2022-09, Vol.80 (3), p.505-518

2022

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Selective SIRT2 inhibitors as promising anticancer therapeutics: An update from 2016 to 2020

European journal of medicinal chemistry, 2021-11, Vol.224, p.113709-113709, Article 113709

2021

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Intermolecular And Dynamic Investigation of The Mechanism of Action of Reldesemtiv on Fast Skeletal Muscle Troponin Complex Toward the Treatment of Impaired Muscle Function

The protein journal, 2023-08, Vol.42 (4), p.263-275

2023

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Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review

Molecules (Basel, Switzerland), 2022-11, Vol.27 (22), p.7915

2022

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Probing the Highly Disparate Dual Inhibitory Mechanisms of Novel Quinazoline Derivatives against Mycobacterium tuberculosis Protein Kinases A and B

Molecules (Basel, Switzerland), 2020-09, Vol.25 (18), p.4247

2020

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A Mechanistic Probe into the Dual Inhibition of T. cruzi Glucokinase and Hexokinase in Chagas Disease Treatment – A Stone Killing Two Birds?

Chemistry & biodiversity, 2021-02, Vol.18 (2), p.e2000863-n/a

2021

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Thompson loop: opportunities for antitubercular drug design by targeting the weak spot in demethylmenaquinone methyltransferase protein

RSC advances, 2020-06, Vol.1 (39), p.23466-23483

2020

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From mutational inactivation to aberrant gain‐of‐function: Unraveling the structural basis of mutant p53 oncogenic transition

Journal of cellular biochemistry, 2018-03, Vol.119 (3), p.2646-2652

2018

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Talazoparib Dual-targeting on Poly (ADP-ribose) Polymerase-1 and -16 Enzymes Offers a Promising Therapeutic Strategy in Small Cell Lung Cancer Therapy: Insight from Biophysical Computations

Cell biochemistry and biophysics, 2022-09, Vol.80 (3), p.495-504

2022

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Human Rhinovirus Inhibition Through Capsid “Canyon” Perturbation: Structural Insights into The Role of a Novel Benzothiophene Derivative

Cell biochemistry and biophysics, 2020-03, Vol.78 (1), p.3-13

2020

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Across the blood-brain barrier: Neurotherapeutic screening and characterization of naringenin as a novel CRMP-2 inhibitor in the treatment of Alzheimer's disease using bioinformatics and computational tools

Computers in biology and medicine, 2018-07, Vol.98, p.168-177

2018

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Probing Alterations in MDM2 Catalytic Core Structure Effect of Garcinia Mangostana Derivatives: Insight from Molecular Dynamics Simulations

Cell biochemistry and biophysics, 2022-12, Vol.80 (4), p.633-645

2022

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Sesamol Loaded Albumin Nanoparticles: A Boosted Protective Property in Animal Models of Oxidative Stress

Pharmaceuticals (Basel, Switzerland), 2022-06, Vol.15 (6), p.733

2022

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Update and Potential Opportunities in CBP [Cyclic Adenosine Monophosphate (cAMP) Response Element-Binding Protein (CREB)-Binding Protein] Research Using Computational Techniques

The Protein Journal, 2021-02, Vol.40 (1), p.19-27

2021

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Covalent Versus Non-covalent Enzyme Inhibition: Which Route Should We Take? A Justification of the Good and Bad from Molecular Modelling Perspective

Integrated Approach to Structure-Based Enzymatic Drug Design: Molecular Modeling, Spectroscopy, and Experimental Bioactivity

Structural Insights into the Role of Pseudouridimycin Binding in Disruption of Bacterial RNA Polymerase Bridge Helix Conformational Arrangement

An Update on the Pharmacological Usage of Curcumin: Has it Failed in the Drug Discovery Pipeline?

Multi-catalytic Sites Inhibition of Bcl2 Induces Expanding of Hydrophobic Groove: A New Avenue Towards Waldenström Macroglobulinemia Therapy

Antibiotic resistance: bioinformatics-based understanding as a functional strategy for drug design

The Unusual Architecture of RNA-Dependent RNA Polymerase (RdRp)'s Catalytic Chamber Provides a Potential Strategy for Combination Therapy against COVID-19

Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective

Pharmacophore-Based 3D-QSAR Analysis of Thienyl Chalcones as a New Class of Human MAO‑B Inhibitors: Investigation of Combined Quantum Chemical and Molecular Dynamics Approach

Targeting HCV polymerase: a structural and dynamic perspective into the mechanism of selective covalent inhibition

Theory and applications of covalent docking in drug discovery: merits and pitfalls

Unravelling the Structural Mechanism of Action of 5-methyl-5-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]imidazolidine-2,4-dione in Dual-Targeting Tankyrase 1 and 2: A Novel Avenue in Cancer Therapy

Selective SIRT2 inhibitors as promising anticancer therapeutics: An update from 2016 to 2020

Intermolecular And Dynamic Investigation of The Mechanism of Action of Reldesemtiv on Fast Skeletal Muscle Troponin Complex Toward the Treatment of Impaired Muscle Function

Bridging the Gap in Malaria Parasite Resistance, Current Interventions, and the Way Forward from in Silico Perspective: A Review

Probing the Highly Disparate Dual Inhibitory Mechanisms of Novel Quinazoline Derivatives against Mycobacterium tuberculosis Protein Kinases A and B

A Mechanistic Probe into the Dual Inhibition of T. cruzi Glucokinase and Hexokinase in Chagas Disease Treatment – A Stone Killing Two Birds?

Thompson loop: opportunities for antitubercular drug design by targeting the weak spot in demethylmenaquinone methyltransferase protein

From mutational inactivation to aberrant gain‐of‐function: Unraveling the structural basis of mutant p53 oncogenic transition

Talazoparib Dual-targeting on Poly (ADP-ribose) Polymerase-1 and -16 Enzymes Offers a Promising Therapeutic Strategy in Small Cell Lung Cancer Therapy: Insight from Biophysical Computations

Human Rhinovirus Inhibition Through Capsid “Canyon” Perturbation: Structural Insights into The Role of a Novel Benzothiophene Derivative

Across the blood-brain barrier: Neurotherapeutic screening and characterization of naringenin as a novel CRMP-2 inhibitor in the treatment of Alzheimer's disease using bioinformatics and computational tools

Probing Alterations in MDM2 Catalytic Core Structure Effect of Garcinia Mangostana Derivatives: Insight from Molecular Dynamics Simulations

Sesamol Loaded Albumin Nanoparticles: A Boosted Protective Property in Animal Models of Oxidative Stress

Update and Potential Opportunities in CBP [Cyclic Adenosine Monophosphate (cAMP) Response Element-Binding Protein (CREB)-Binding Protein] Research Using Computational Techniques

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