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Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment

Journal of biomolecular structure & dynamics, 2021-11, Vol.39 (16), p.6231-6241

2021

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Interaction of flavonols with human serum albumin: a biophysical study showing structure-activity relationship and enhancement when coated on silver nanoparticles

Journal of biomolecular structure & dynamics, 2019-04, Vol.37 (6), p.1414-1426

2019

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Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2

Journal of biomolecular structure & dynamics, 2021-11, Vol.39 (16), p.6290-6305

2021

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Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studies

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.1988-2001

2023

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Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.1944-1958

2023

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Isolation and biological evaluation 7-hydroxy flavone from Avicennia officinalis L: insights from extensive in vitro, DFT, molecular docking and molecular dynamics simulation studies

Journal of biomolecular structure & dynamics, 2023-05, Vol.41 (7), p.2848-2860

2023

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Design, synthesis, characterization, biological evaluation, and molecular docking studies of novel 1,2-aminopropanthiols substituted derivatives as selective carbonic anhydrase, acetylcholinesterase and α-glycosidase enzymes inhibitors

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (1), p.236-248

2022

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Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (5), p.2204-2216

2022

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Binding forces between a novel Schiff base palladium(II) complex and two carrier proteins: human serum albumi and β-lactoglobulin

Journal of biomolecular structure & dynamics, 2018-08, Vol.36 (11), p.2807-2821

2018

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A review of synthetic strategy, SAR, docking, simulation studies, and mechanism of action of isoxazole derivatives as anticancer agents

Journal of biomolecular structure & dynamics, 2024-06, Vol.42 (9), p.4909-4935

2024

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Discerning of isatin-based monoamine oxidase (MAO) inhibitors for neurodegenerative disorders by exploiting 2D, 3D-QSAR modelling and molecular dynamics simulation

Journal of biomolecular structure & dynamics, 2024-03, Vol.42 (5), p.2328-2340

2024

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Design, synthesis and biological evaluation of novel antipyrine based α-aminophosphonates as anti-Alzheimer and anti-inflammatory agent

Journal of biomolecular structure & dynamics, 2023-01, Vol.41 (2), p.386-401

2023

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In silico identification of 20S proteasome-β5 subunit inhibitors using structure-based virtual screening

Journal of biomolecular structure & dynamics, 2024-08, Vol.42 (12), p.6165-6173

2024

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Molecular modelling and structure-activity relationship of a natural derivative of o-hydroxybenzoate as a potent inhibitor of dual NSP3 and NSP12 of SARS-CoV-2: in silico study

Journal of biomolecular structure & dynamics, 2023-03, Vol.41 (5), p.1959-1977

2023

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Synthesis of new uracil derivatives and their sugar hydrazones with potent antimicrobial, antioxidant and anticancer activities

Nucleosides, nucleotides & nucleic acids, 2020-07, Vol.39 (7), p.991-1010

2020

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Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studies

Journal of biomolecular structure & dynamics, 2022-05, Vol.40 (7), p.3110-3128

2022

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A computational structural biology study to understand the impact of mutation on structure-function relationship of inward-rectifier potassium ion channel Kir6.2 in human

Journal of biomolecular structure & dynamics, 2021-03, Vol.39 (4), p.1447-1460

2021

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Discovery of a new Bcl-2 inhibitor through synthesis, anticancer activity, docking and MD simulations

Journal of biomolecular structure & dynamics, 2024-05, Vol.42 (8), p.4145-4154

2024

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Modifications on the heterocyclic base of ganciclovir, penciclovir, acyclovir - syntheses and antiviral properties

Nucleosides, nucleotides & nucleic acids, 2020-07, Vol.39 (7), p.979-990

2020

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Synthesis, anti-diabetic and in silico QSAR analysis of flavone hydrazide Schiff base derivatives

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (23), p.12723-12738

2022

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Novel beta-lactam substituted benzenesulfonamides: in vitro enzyme inhibition, cytotoxic activity and in silico interactions

Journal of biomolecular structure & dynamics, 2024-08, Vol.42 (12), p.6359-6377

2024

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Insights into the structure-function relationship of both wild and mutant zinc transporter ZnT8 in human: a computational structural biology approach

Journal of biomolecular structure & dynamics, 2020-01, Vol.38 (1), p.137-151

2020

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Understanding the effects of two bound glucose in Sudlow site I on structure and function of human serum albumin: theoretical studies

Journal of biomolecular structure & dynamics, 2017-03, Vol.35 (4), p.781-790

2017

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Computational design of new tacrine analogs: an in silico prediction of their cholinesterase inhibitory, antioxidant, and hepatotoxic activities

Journal of biomolecular structure & dynamics, 2023-01, Vol.41 (1), p.91-105

2023

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In vitro relationship between serum protein binding to beta-carboline alkaloids: a comparative cytotoxic, spectroscopic and calorimetric assays

Journal of biomolecular structure & dynamics, 2020-03, Vol.38 (4), p.1103-1118

2020

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ThemaStructure-Activity Relationship

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Virtual screening, molecular dynamics and structure-activity relationship studies to identify potent approved drugs for Covid-19 treatment

Interaction of flavonols with human serum albumin: a biophysical study showing structure-activity relationship and enhancement when coated on silver nanoparticles

Investigating the binding affinity, interaction, and structure-activity-relationship of 76 prescription antiviral drugs targeting RdRp and Mpro of SARS-CoV-2

Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studies

Design, synthesis, molecular modeling, DFT, ADME and biological evaluation studies of some new 1,3,4-oxadiazole linked benzimidazoles as anticancer agents and aromatase inhibitors

Isolation and biological evaluation 7-hydroxy flavone from Avicennia officinalis L: insights from extensive in vitro, DFT, molecular docking and molecular dynamics simulation studies

Design, synthesis, characterization, biological evaluation, and molecular docking studies of novel 1,2-aminopropanthiols substituted derivatives as selective carbonic anhydrase, acetylcholinesterase and α-glycosidase enzymes inhibitors

Novel chalcones derivatives with potential antineoplastic activity investigated by docking and molecular dynamics simulations

Binding forces between a novel Schiff base palladium(II) complex and two carrier proteins: human serum albumi and β-lactoglobulin

A review of synthetic strategy, SAR, docking, simulation studies, and mechanism of action of isoxazole derivatives as anticancer agents

Discerning of isatin-based monoamine oxidase (MAO) inhibitors for neurodegenerative disorders by exploiting 2D, 3D-QSAR modelling and molecular dynamics simulation

Design, synthesis and biological evaluation of novel antipyrine based α-aminophosphonates as anti-Alzheimer and anti-inflammatory agent

In silico identification of 20S proteasome-β5 subunit inhibitors using structure-based virtual screening

Molecular modelling and structure-activity relationship of a natural derivative of o-hydroxybenzoate as a potent inhibitor of dual NSP3 and NSP12 of SARS-CoV-2: in silico study

Synthesis of new uracil derivatives and their sugar hydrazones with potent antimicrobial, antioxidant and anticancer activities

Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (mpro): a molecular docking, molecular dynamics and structure-activity relationship studies

A computational structural biology study to understand the impact of mutation on structure-function relationship of inward-rectifier potassium ion channel Kir6.2 in human

Discovery of a new Bcl-2 inhibitor through synthesis, anticancer activity, docking and MD simulations

Modifications on the heterocyclic base of ganciclovir, penciclovir, acyclovir - syntheses and antiviral properties

Synthesis, anti-diabetic and in silico QSAR analysis of flavone hydrazide Schiff base derivatives

Novel beta-lactam substituted benzenesulfonamides: in vitro enzyme inhibition, cytotoxic activity and in silico interactions

Insights into the structure-function relationship of both wild and mutant zinc transporter ZnT8 in human: a computational structural biology approach

Understanding the effects of two bound glucose in Sudlow site I on structure and function of human serum albumin: theoretical studies

Computational design of new tacrine analogs: an in silico prediction of their cholinesterase inhibitory, antioxidant, and hepatotoxic activities

In vitro relationship between serum protein binding to beta-carboline alkaloids: a comparative cytotoxic, spectroscopic and calorimetric assays

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