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In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2

Scientific reports, 2024-01, Vol.14 (1), p.1152-1152, Article 1152

2024

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Developing the amazing photocatalyst of ZnAg2GeSe4, ZnAg2Ge0.93Fe0.07Se4 and ZnAg2Ge0.86Fe0.14Se4 through the computational explorations by four DFT functionals

Heliyon, 2021-07, Vol.7 (7), p.e07467-e07467, Article e07467

2021

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The effect of alkyl chain and electronegative atoms in anion on biological activity of anilinium carboxylate bioactive ionic liquids and computational approaches by DFT functional and molecular docking

Heliyon, 2021-07, Vol.7 (7), p.e07509, Article e07509

2021

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Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein

Beni-Suef University journal of basic and applied sciences, 2021-06, Vol.10 (1), p.36-13, Article 36

2021

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Chemical descriptors, PASS, molecular docking, molecular dynamics and ADMET predictions of glucopyranoside derivatives as inhibitors to bacteria and fungi growth

Organic communications, 2022-06 (2), p.184-203

2022

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A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives

PloS one, 2023-10, Vol.18 (10), p.e0283271-e0283271

2023

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Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study

Molecules (Basel, Switzerland), 2022-06, Vol.27 (12), p.3694

2022

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Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches

Scientific reports, 2024-04, Vol.14 (1), p.9828-9828, Article 9828

2024

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Fighting ahead: Adoption of social distancing in COVID-19 outbreak through the lens of theory of planned behavior

Journal of human behavior in the social environment, 2021-05, Vol.31 (1-4), p.373-393

2021

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Author Correction: Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches

Scientific reports, 2024-05, Vol.14 (1), p.10575-10575, Article 10575

2024

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Analysis of Crystallographic Structures and Properties of Silver Nanoparticles Synthesized Using PKL Extract and Nanoscale Characterization Techniques

ACS omega, 2023-08, Vol.8 (31), p.28133-28142

2023

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The Inhibitory Effect of Some Natural Bioactive D-Glucopyranoside Derivatives against SARS-CoV-2 Main Protease (Mpro) and Spike Protease (Spro)

ASM science journal, 2021-11, Vol.16, p.1-18

2021

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Facile fabrication of polymer network using click chemistry and their computational study

Royal Society open science, 2021-03, Vol.8 (3), p.202056-202056, Article rsos.202056

2021

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Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies

Orbital : The Electronic Journal of Chemistry, 2022-01, Vol.14 (1), p.15

2022

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Investigation of catalytic effect on carbon-carbon bond formation by Baylis-Hillman (BH) reaction between (2/3/4)-nitro-arylaldehyde and alkylacrylates and computational approaches through DFT functional

Heliyon, 2021-10, Vol.7 (10), p.e08139-e08139, Article e08139

2021

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Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis

Orbital : The Electronic Journal of Chemistry, 2024-05, Vol.16 (1), p.50-61

2024

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Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach

Frontiers in cellular and infection microbiology, 2023-08, Vol.13, p.1222913-1222913

2023

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Comparative studies of Ag3PO4, Ag2CO3, and Ag3VO4 as photocatalyst for wastewater treatment: A first-principles calculation

Heliyon, 2023-12, Vol.9 (12), p.e22757-e22757, Article e22757

2023

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Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR

Heliyon, 2023-06, Vol.9 (6), p.e16222-e16222, Article e16222

2023

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Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach

Frontiers in cellular and infection microbiology, 2022-09, Vol.12, p.952297

2022

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Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach

Frontiers in cellular and infection microbiology, 2023-05, Vol.13, p.1188763-1188763

2023

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Liquid biopsy—A biomarker‐based revolutionising technique in cancer therapy

Clinical and translational discovery, 2024-10, Vol.4 (5), p.n/a

2024

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A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

Biochemistry research international, 2023-05, Vol.2023, p.9975275-13

2023

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A Computational Investigation of Electronic Structure and Optical Properties of AlCuO2 and AlCu0.96Fe0.04O2: A First Principle Approach

Orbital : The Electronic Journal of Chemistry, 2021-01, Vol.13 (1), p.58-64

2021

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Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei , Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach

Frontiers in pharmacology, 2023-04, Vol.14, p.1140494-1140494

2023

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In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2

Developing the amazing photocatalyst of ZnAg2GeSe4, ZnAg2Ge0.93Fe0.07Se4 and ZnAg2Ge0.86Fe0.14Se4 through the computational explorations by four DFT functionals

The effect of alkyl chain and electronegative atoms in anion on biological activity of anilinium carboxylate bioactive ionic liquids and computational approaches by DFT functional and molecular docking

Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein

Chemical descriptors, PASS, molecular docking, molecular dynamics and ADMET predictions of glucopyranoside derivatives as inhibitors to bacteria and fungi growth

A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives

Investigation of the New Inhibitors by Sulfadiazine and Modified Derivatives of α-D-glucopyranoside for White Spot Syndrome Virus Disease of Shrimp by In Silico: Quantum Calculations, Molecular Docking, ADMET and Molecular Dynamics Study

Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches

Fighting ahead: Adoption of social distancing in COVID-19 outbreak through the lens of theory of planned behavior

Author Correction: Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches

Analysis of Crystallographic Structures and Properties of Silver Nanoparticles Synthesized Using PKL Extract and Nanoscale Characterization Techniques

The Inhibitory Effect of Some Natural Bioactive D-Glucopyranoside Derivatives against SARS-CoV-2 Main Protease (Mpro) and Spike Protease (Spro)

Facile fabrication of polymer network using click chemistry and their computational study

Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies

Investigation of catalytic effect on carbon-carbon bond formation by Baylis-Hillman (BH) reaction between (2/3/4)-nitro-arylaldehyde and alkylacrylates and computational approaches through DFT functional

Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis

Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach

Comparative studies of Ag3PO4, Ag2CO3, and Ag3VO4 as photocatalyst for wastewater treatment: A first-principles calculation

Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR

Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach

Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach

Liquid biopsy—A biomarker‐based revolutionising technique in cancer therapy

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

A Computational Investigation of Electronic Structure and Optical Properties of AlCuO2 and AlCu0.96Fe0.04O2: A First Principle Approach

Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei , Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach

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