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Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (23), p.12535-12545

2022

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Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

Journal of biomolecular structure & dynamics, 2022-02, Vol.40 (2), p.585-611

2022

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Insights from molecular dynamics simulations and steered molecular dynamics simulations to exploit new trends of the interaction between HIF-1α and p300

Journal of biomolecular structure & dynamics, 2020-01, Vol.38 (1), p.1-12

2020

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The Amaryllidaceae alkaloid, montanine, is a potential inhibitor of the Trypanosoma cruzi trans-sialidase enzyme

Journal of biomolecular structure & dynamics, 2024-10, Vol.42 (17), p.8920-8936

2024

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Computational simulations assessment of mutations impact on streptokinase (SK) from a group G streptococci with enhanced activity - insights into the functional roles of structural dynamics flexibility of SK and stabilization of SK-μplasmin catalytic complex

Journal of biomolecular structure & dynamics, 2019-05, Vol.37 (8), p.1944-1955

2019

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Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer

Journal of biomolecular structure & dynamics, 2022-02, Vol.40 (3), p.971-981

2022

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Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach

Journal of biomolecular structure & dynamics, 2022-02, Vol.40 (2), p.696-711

2022

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Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein

Journal of biomolecular structure & dynamics, 2018-07, Vol.36 (10), p.2654-2667

2018

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Molecular docking and molecular dynamics simulation approach to screen natural compounds for inhibition of Xanthomonas oryzae pv. Oryzae by targeting peptide deformylase

Journal of biomolecular structure & dynamics, 2021-02, Vol.39 (3), p.823-840

2021

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Molecular properties of Ca2+ transport through TRPV2 channel: a molecular dynamics simulations study

Journal of biomolecular structure & dynamics, 2023-06, Vol.41 (9), p.3892-3899

2023

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Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer's disease

Journal of biomolecular structure & dynamics, 2017-06, Vol.35 (8), p.1729-1742

2017

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Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (20), p.10319-10331

2022

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Potential therapeutic use of corticosteroids as SARS CoV-2 main protease inhibitors: a computational study

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (5), p.2053-2066

2022

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Potential inhibitors of SARS-cov-2 RNA dependent RNA polymerase protein: molecular docking, molecular dynamics simulations and MM-PBSA analyses

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (1), p.361-374

2022

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Structure-based virtual screening, molecular docking, and molecular dynamics simulation approaches for identification of new potential inhibitors of class a β-lactamase enzymes

Journal of biomolecular structure & dynamics, 2024-07, Vol.42 (11), p.5631-5641

2024

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Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives

Journal of biomolecular structure & dynamics, 2024-08, Vol.42 (12), p.6042-6064

2024

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An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.1919-1929

2023

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Molecular dynamics simulation for screening phytochemicals as α-amylase inhibitors from medicinal plants

Journal of biomolecular structure & dynamics, 2021-11, Vol.39 (17), p.6524-6538

2021

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Structure-based identification of potential SARS-CoV-2 main protease inhibitors

Journal of biomolecular structure & dynamics, 2022-05, Vol.40 (8), p.3595-3608

2022

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Structural and functional insights into a novel homozygous missense pathogenic variant in CUL7 identified in consanguineous Pakistani family

Journal of biomolecular structure & dynamics, 2024-07, Vol.42 (10), p.5092-5103

2024

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Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development

Journal of biomolecular structure & dynamics, 2024-03, Vol.42 (4), p.1846-1857

2024

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Machine learning prediction of antibody aggregation and viscosity for high concentration formulation development of protein therapeutics

mAbs, 2022, Vol.14 (1), p.2026208-2026208

2022

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Structural and energetic insights into the selective inhibition of PKMYT1 against WEE1

Journal of biomolecular structure & dynamics, 2024-04, Vol.42 (6), p.3010-3018

2024

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Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies

Journal of enzyme inhibition and medicinal chemistry, 2022-12, Vol.37 (1), p.1389-1403

2022

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Development of novel ALOX15 inhibitors combining dual machine learning filtering and fragment substitution optimisation approaches, molecular docking and dynamic simulation methods

Journal of enzyme inhibition and medicinal chemistry, 2024-12, Vol.39 (1), p.2301756-2301756

2024

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Complete reconstruction of dasatinib unbinding pathway from c-Src kinase by supervised molecular dynamics simulation method; assessing efficiency and trustworthiness of the method

Molecular docking, validation, dynamics simulations, and pharmacokinetic prediction of natural compounds against the SARS-CoV-2 main-protease

Insights from molecular dynamics simulations and steered molecular dynamics simulations to exploit new trends of the interaction between HIF-1α and p300

The Amaryllidaceae alkaloid, montanine, is a potential inhibitor of the Trypanosoma cruzi trans-sialidase enzyme

Computational simulations assessment of mutations impact on streptokinase (SK) from a group G streptococci with enhanced activity - insights into the functional roles of structural dynamics flexibility of SK and stabilization of SK-μplasmin catalytic complex

Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer

Screening of plant-based natural compounds as a potential COVID-19 main protease inhibitor: an in silico docking and molecular dynamics simulation approach

Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein

Molecular docking and molecular dynamics simulation approach to screen natural compounds for inhibition of Xanthomonas oryzae pv. Oryzae by targeting peptide deformylase

Molecular properties of Ca2+ transport through TRPV2 channel: a molecular dynamics simulations study

Identification of molecular descriptors for design of novel Isoalloxazine derivatives as potential Acetylcholinesterase inhibitors against Alzheimer's disease

Identification of plant-based hexokinase 2 inhibitors: combined molecular docking and dynamics simulation studies

Potential therapeutic use of corticosteroids as SARS CoV-2 main protease inhibitors: a computational study

Potential inhibitors of SARS-cov-2 RNA dependent RNA polymerase protein: molecular docking, molecular dynamics simulations and MM-PBSA analyses

Structure-based virtual screening, molecular docking, and molecular dynamics simulation approaches for identification of new potential inhibitors of class a β-lactamase enzymes

Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives

An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations

Molecular dynamics simulation for screening phytochemicals as α-amylase inhibitors from medicinal plants

Structure-based identification of potential SARS-CoV-2 main protease inhibitors

Structural and functional insights into a novel homozygous missense pathogenic variant in CUL7 identified in consanguineous Pakistani family

Discovering potential inhibitors of Raf proto-oncogene serine/threonine kinase 1: a virtual screening approach towards anticancer drug development

Machine learning prediction of antibody aggregation and viscosity for high concentration formulation development of protein therapeutics

Structural and energetic insights into the selective inhibition of PKMYT1 against WEE1

Discovery of new nicotinamides as apoptotic VEGFR-2 inhibitors: virtual screening, synthesis, anti-proliferative, immunomodulatory, ADMET, toxicity, and molecular dynamic simulation studies

Development of novel ALOX15 inhibitors combining dual machine learning filtering and fragment substitution optimisation approaches, molecular docking and dynamic simulation methods

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