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In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing

Journal of infection and public health, 2020-09, Vol.13 (9), p.1210-1223

2020

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Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of Curcuma longa Leaves from the North-Western Himalayas by In Vitro and In Silico Analysis

Molecules (Basel, Switzerland), 2022-11, Vol.27 (22), p.7664

2022

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Molecular insights into the interaction of eighteen different variants of SARS-CoV-2 spike proteins with sixteen therapeutically important phytocompounds: in silico approach

Journal of biomolecular structure & dynamics, 2023-12, Vol.41 (22), p.12880-12907

2023

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Phytochemical analysis, biological activities of methanolic extracts and an isolated flavonoid from Tunisian Limoniastrum monopetalum (L.) Boiss: an in vitro and in silico investigations

Scientific reports, 2023-11, Vol.13 (1), p.19144-19144, Article 19144

2023

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Identification of antiviral phytochemicals as a potential SARS-CoV-2 main protease (Mpro) inhibitor using docking and molecular dynamics simulations

Scientific reports, 2021-10, Vol.11 (1), p.1-13, Article 20295

2021

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AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus

Journal of infection and public health, 2023-05, Vol.16 (5), p.799-807

2023

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Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1046

2023

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Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation

Journal of computational chemistry, 2021-10, Vol.42 (26), p.1861-1872

2021

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Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and Experimental Approach

ACS omega, 2023-11, Vol.8 (44), p.41523-41536

2023

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In vitro and in silico analysis of Thymus serpyllum essential oil as bioactivity enhancer of antibacterial and antifungal agents

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (20), p.10383-10402

2022

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Synergistic antibacterial activity of Phyllanthus emblica fruits and its phytocompounds with ampicillin: a computational and experimental study

Naunyn-Schmiedeberg's archives of pharmacology, 2024-02, Vol.397 (2), p.857-871

2024

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Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations

Journal of biomolecular structure & dynamics, 2022-11, Vol.40 (17), p.7744-7761

2022

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Energetic contributions of amino acid residues and its cross‐talk to delineate ligand‐binding mechanism

Proteins, structure, function, and bioinformatics, 2020-09, Vol.88 (9), p.1207-1225

2020

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Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in silico approach to enhance the bio-availability of antibiotics

Journal of biomolecular structure & dynamics, 2022-05, Vol.40 (8), p.3789-3803

2022

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In vitro and in silico antioxidant and anti-inflammatory potential of essential oil of Cymbopogon citratus (DC.) Stapf. of North-Western Himalaya

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (24), p.14131-14145

2022

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Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations

Journal of molecular graphics & modelling, 2021-06, Vol.105, p.107874-107874, Article 107874

2021

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Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation

Molecular diversity, 2021-02, Vol.25 (1), p.421-433

2021

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PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments

Journal of computational chemistry, 2022-05, Vol.43 (12), p.847-863

2022

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Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer's disease

Journal of biomolecular structure & dynamics, 2018-11, Vol.36 (15), p.3938-3957

2018

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Antihypertensive activity of phytocompounds from selected medicinal plants via inhibition of angiotensin-converting enzyme (ACE) protein: an in-silico approach

Natural product research, 2022-09, Vol.36 (17), p.4526-4529

2022

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Synthesis, biological evaluation and computational study of novel isoniazid containing 4H-Pyrimido[2,1-b]benzothiazoles derivatives

European journal of medicinal chemistry, 2019-09, Vol.177, p.12-31

2019

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Excavating phytochemicals from plants possessing antiviral activities for identifying SARS-CoV hemagglutinin-esterase inhibitors by diligent computational workflow

Journal of biomolecular structure & dynamics, 2023-04, Vol.41 (6), p.2382-2397

2023

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In silico and in vitro evaluation of newly synthesized pyrazolo-pyridine fused tetrazolo-pyrimidines derivatives as potential anticancer and antimicrobial agents

Journal of biomolecular structure & dynamics, 2023-12, p.1-24

2023

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Targeting epidermal growth factor receptors inhibition in non-small-cell lung cancer: a computational approach

Molecular simulation, 2018-11, Vol.44 (17), p.1478-1488

2018

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Ameliorative effects of quercetin against bisphenol A-caused oxidative stress in human erythrocytes: an in vitro and in silico study

Toxicology research (Cambridge), 2018-11, Vol.7 (6), p.1091-1099

2018

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In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing

Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of Curcuma longa Leaves from the North-Western Himalayas by In Vitro and In Silico Analysis

Molecular insights into the interaction of eighteen different variants of SARS-CoV-2 spike proteins with sixteen therapeutically important phytocompounds: in silico approach

Phytochemical analysis, biological activities of methanolic extracts and an isolated flavonoid from Tunisian Limoniastrum monopetalum (L.) Boiss: an in vitro and in silico investigations

Identification of antiviral phytochemicals as a potential SARS-CoV-2 main protease (Mpro) inhibitor using docking and molecular dynamics simulations

AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus

Multitarget Potential of Phytochemicals from Traditional Medicinal Tree, Terminalia arjuna (Roxb. ex DC.) Wight & Arnot as Potential Medicaments for Cardiovascular Disease: An In-Silico Approach

Identification of novel inhibitors of SARS‐CoV‐2 main protease (Mpro) from Withania sp. by molecular docking and molecular dynamics simulation

Propyl-phthalimide Cyclotricatechylene-Based Chemosensor for Sulfosulfuron Detection: Hybrid Computational and Experimental Approach

In vitro and in silico analysis of Thymus serpyllum essential oil as bioactivity enhancer of antibacterial and antifungal agents

Synergistic antibacterial activity of Phyllanthus emblica fruits and its phytocompounds with ampicillin: a computational and experimental study

Repurposing of anticancer phytochemicals for identifying potential fusion inhibitor for SARS-CoV-2 using molecular docking and molecular dynamics (MD) simulations

Energetic contributions of amino acid residues and its cross‐talk to delineate ligand‐binding mechanism

Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in silico approach to enhance the bio-availability of antibiotics

In vitro and in silico antioxidant and anti-inflammatory potential of essential oil of Cymbopogon citratus (DC.) Stapf. of North-Western Himalaya

Pinpointing the potential hits for hindering interaction of SARS-CoV-2 S-protein with ACE2 from the pool of antiviral phytochemicals utilizing molecular docking and molecular dynamics (MD) simulations

Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation

PharmRF: A machine‐learning scoring function to identify the best protein‐ligand complexes for structure‐based pharmacophore screening with high enrichments

Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer's disease

Antihypertensive activity of phytocompounds from selected medicinal plants via inhibition of angiotensin-converting enzyme (ACE) protein: an in-silico approach

Synthesis, biological evaluation and computational study of novel isoniazid containing 4H-Pyrimido[2,1-b]benzothiazoles derivatives

Excavating phytochemicals from plants possessing antiviral activities for identifying SARS-CoV hemagglutinin-esterase inhibitors by diligent computational workflow

In silico and in vitro evaluation of newly synthesized pyrazolo-pyridine fused tetrazolo-pyrimidines derivatives as potential anticancer and antimicrobial agents

Targeting epidermal growth factor receptors inhibition in non-small-cell lung cancer: a computational approach

Ameliorative effects of quercetin against bisphenol A-caused oxidative stress in human erythrocytes: an in vitro and in silico study

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