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A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

Journal of biomolecular structure & dynamics, 2020-05, Vol.39 (9), p.3213-3224

2020

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In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways

Journal of molecular modeling, 2023-02, Vol.29 (2), p.35-35, Article 35

2023

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Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2

Informatics in medicine unlocked, 2021, Vol.24, p.100578-100578, Article 100578

2021

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Potential antiviral peptides against the nucleoprotein of SARS-CoV-2

Chemical papers, 2023-02, Vol.77 (2), p.813-823

2023

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Comprehensive Characterization of the Coding and Non-Coding Single Nucleotide Polymorphisms in the Tumor Protein p63 (TP63) Gene Using In Silico Tools

Biomolecules (Basel, Switzerland), 2021-11, Vol.11 (11), p.1733

2021

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Antiviral phytochemicals as potent inhibitors against NS3 protease of dengue virus

Computers in biology and medicine, 2021-07, Vol.134, p.104492-104492, Article 104492

2021

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Repurposing fusion inhibitor peptide against SARS‐CoV‐2

Journal of computational chemistry, 2021-12, Vol.42 (32), p.2283-2293

2021

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Large scale peptide screening against main protease of SARS CoV‐2

Journal of computational chemistry, 2023-03, Vol.44 (8), p.887-901

2023

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Structure and dynamics of whole-sequence homology model of ORF3a protein of SARS-CoV-2: An insight from microsecond molecular dynamics simulations

Journal of biomolecular structure & dynamics, 2024-09, Vol.42 (13), p.6726-6739

2024

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Structural dynamics and functional analysis of Saprolegnia parasitica chitin synthases 5 in a phospholipid bilayer

Journal of biomolecular structure & dynamics, 2024-01, Vol.42 (1), p.461-474

2024

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Impact of salts on the phase separation and thermodynamic properties of mixed nonionic surfactants in absence/attendance of polyvinyl alcohol

Zeitschrift für physikalische Chemie (Neue Folge), 2021-12, Vol.235 (12), p.1747-1765

2021

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Designing potent inhibitors against the multidrug resistance P-glycoprotein

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (19), p.9403-9415

2022

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Clouding phenomena and thermodynamics of TX-100 + polyethylene glycol mixture: influence of several electrolytes

Chemical papers, 2021-04, Vol.75 (4), p.1363-1375

2021

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Probing the non-bonding interaction of small molecules with graphene oxide using DFT based vibrational circular dichroism

Computational and theoretical chemistry, 2022-01, Vol.1207, p.113503, Article 113503

2022

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Elucidating the Structure, Dynamics, and Interaction of a Choline Chloride and Citric Acid Based Eutectic System by Spectroscopic and Molecular Modeling Investigations

ACS omega, 2023-10, Vol.8 (41), p.38243-38251

2023

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Therapeutic Potential of Antiviral Peptides against the NS2B/NS3 Protease of Zika Virus

ACS omega, 2023-09, Vol.8 (38), p.35207-35218

2023

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Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19

Computers in biology and medicine, 2022-06, Vol.145, p.105468-105468, Article 105468

2022

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Structure and dynamics of membrane protein in SARS-CoV-2

Journal of biomolecular structure & dynamics, 2022-07, Vol.40 (10), p.4725-4738

2022

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Antiviral Peptides as Promising Therapeutics against SARS-CoV‑2

The journal of physical chemistry. B, 2020-11, Vol.124 (44), p.9785-9792

2020

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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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Structure Elucidation of Menthol-Based Deep Eutectic Solvent using Experimental and Computational Techniques

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-04, Vol.125 (12), p.2402-2412

2021

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A comprehensive computational and principal component analysis on various choline chloride-based deep eutectic solvents to reveal their structural and spectroscopic properties

The Journal of chemical physics, 2021-07, Vol.155 (4), p.044308-044308

2021

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Experimental and computational studies on transition metals interaction with Leucine and Isoleucine

Journal of molecular structure, 2022-12, Vol.1270, p.133862, Article 133862

2022

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Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (4), p.1639-1658

2022

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Plant-based bioactive molecules for targeting of endoribonuclease using steered molecular dynamic simulation approach: a highly conserved therapeutic target against variants of SARS-CoV-2

Molecular simulation, 2023-08, Vol.49 (12), p.1267-1279

2023

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A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2

In silico peptide-based therapeutics against human colorectal cancer by the activation of TLR5 signaling pathways

Immunoinformatics and molecular modeling approach to design universal multi-epitope vaccine for SARS-CoV-2

Potential antiviral peptides against the nucleoprotein of SARS-CoV-2

Comprehensive Characterization of the Coding and Non-Coding Single Nucleotide Polymorphisms in the Tumor Protein p63 (TP63) Gene Using In Silico Tools

Antiviral phytochemicals as potent inhibitors against NS3 protease of dengue virus

Repurposing fusion inhibitor peptide against SARS‐CoV‐2

Large scale peptide screening against main protease of SARS CoV‐2

Structure and dynamics of whole-sequence homology model of ORF3a protein of SARS-CoV-2: An insight from microsecond molecular dynamics simulations

Structural dynamics and functional analysis of Saprolegnia parasitica chitin synthases 5 in a phospholipid bilayer

Impact of salts on the phase separation and thermodynamic properties of mixed nonionic surfactants in absence/attendance of polyvinyl alcohol

Designing potent inhibitors against the multidrug resistance P-glycoprotein

Clouding phenomena and thermodynamics of TX-100 + polyethylene glycol mixture: influence of several electrolytes

Probing the non-bonding interaction of small molecules with graphene oxide using DFT based vibrational circular dichroism

Elucidating the Structure, Dynamics, and Interaction of a Choline Chloride and Citric Acid Based Eutectic System by Spectroscopic and Molecular Modeling Investigations

Therapeutic Potential of Antiviral Peptides against the NS2B/NS3 Protease of Zika Virus

Phytochemicals-based targeting RdRp and main protease of SARS-CoV-2 using docking and steered molecular dynamic simulation: A promising therapeutic approach for Tackling COVID-19

Structure and dynamics of membrane protein in SARS-CoV-2

Antiviral Peptides as Promising Therapeutics against SARS-CoV‑2

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

Structure Elucidation of Menthol-Based Deep Eutectic Solvent using Experimental and Computational Techniques

A comprehensive computational and principal component analysis on various choline chloride-based deep eutectic solvents to reveal their structural and spectroscopic properties

Experimental and computational studies on transition metals interaction with Leucine and Isoleucine

Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2

Plant-based bioactive molecules for targeting of endoribonuclease using steered molecular dynamic simulation approach: a highly conserved therapeutic target against variants of SARS-CoV-2

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