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2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents

New journal of chemistry, 2020-04, Vol.44 (16), p.6553-6565

2020

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3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents

Heliyon, 2020-04, Vol.6 (4), p.e03580, Article e03580

2020

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In silico design of EGFRL858R/T790M/C797S inhibitors via 3D-QSAR, molecular docking, ADMET properties and molecular dynamics simulations

Heliyon, 2022-11, Vol.8 (11), p.e11537-e11537, Article e11537

2022

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2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives

Structural chemistry, 2022-06, Vol.33 (3), p.973-986

2022

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Molecular docking and QSAR studies for modeling the antimalarial activity of hybrids 4-anilinoquinoline-triazines derivatives with the wild-type and mutant receptor pf-DHFR

Heliyon, 2019-08, Vol.5 (8), p.e02357, Article e02357

2019

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Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of Cedrus atlantica (Endl.) Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations

Molecules (Basel, Switzerland), 2023-08, Vol.28 (15), p.5913

2023

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Efficient Synthesis, Structural Characterization, Antibacterial Assessment, ADME-Tox Analysis, Molecular Docking and Molecular Dynamics Simulations of New Functionalized Isoxazoles

Molecules (Basel, Switzerland), 2024-07, Vol.29 (14), p.3366

2024

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Revealing innovative JAK1 and JAK3 inhibitors: a comprehensive study utilizing QSAR, 3D-Pharmacophore screening, molecular docking, molecular dynamics, and MM/GBSA analyses

Frontiers in molecular biosciences, 2024-03, Vol.11, p.1348277-1348277

2024

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Synthesis, antimicrobial activity, molecular docking, molecular dynamics simulation, and ADMET properties of the mannopyranoside derivatives as antimicrobial agents

Journal of Taibah University for Science, 2024-12, Vol.18 (1)

2024

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In vitro antimicrobial, anticancer evaluation, and in silico studies of mannopyranoside analogs against bacterial and fungal proteins: Acylation leads to improved antimicrobial activity

Saudi pharmaceutical journal, 2024-06, Vol.32 (6), p.102093-102093, Article 102093

2024

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Discovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design

Journal of biomolecular structure & dynamics, 2023-11, Vol.41 (19), p.10171-10189

2023

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Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types

Biochemistry research international, 2018-01, Vol.2018 (2018), p.1-15

2018

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2D and 3D-QSAR, molecular docking and ADMET properties studies of azaaurones as antimalarial agents

New journal of chemistry, 2020-04, Vol.44 (16), p.6553-6565

2020

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3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors

Journal of biomolecular structure & dynamics, 2023-01, Vol.41 (1), p.161-175

2023

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Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design

Journal of biomolecular structure & dynamics, 2024-10, Vol.42 (15), p.8145-8158

2024

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In silico discovery of potent and selective Janus kinase 3 (JAK3) inhibitors through 3D-QSAR, covalent docking, ADMET analysis, molecular dynamics simulations, and binding free energy of pyrazolopyrimidine derivatives

Journal of biomolecular structure & dynamics, 2024-06, Vol.42 (9), p.4817-4833

2024

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High-throughput virtual screening of phenylpyrimidine derivatives as selective JAK3 antagonists using computational methods

Journal of biomolecular structure & dynamics, 2024-09, Vol.42 (14), p.7574-7599

2024

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In silico screening of a series of 1,6-disubstituted 1H-pyrazolo[3,4-d]pyrimidines as potential selective inhibitors of the Janus kinase 3

Journal of biomolecular structure & dynamics, 2024-06, Vol.42 (9), p.4456-4474

2024

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Design, synthesis, in-vitro and in-silico studies of chromone‐isoxazoline conjugates as anti‐bacterial agents

Journal of molecular structure, 2023-12, Vol.1293, p.136205, Article 136205

2023

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Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations

Journal of the Indian Chemical Society, 2022-10, Vol.99 (10), p.100697-100697, Article 100697

2022

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In silico screening of a series of 1,6-disubstituted 1 H -pyrazolo[3,4- d ]pyrimidines as potential selective inhibitors of the Janus kinase 3

Journal of biomolecular structure & dynamics, 2024-06, Vol.42 (9), p.4456-4474

2024

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In silico computational drug discovery: a Monte Carlo approach for developing a novel JAK3 inhibitors

Journal of biomolecular structure & dynamics, 2023-10, p.1-23

2023

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Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of ICedrus atlantica/I Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations

Molecules (Basel, Switzerland), 2023-08, Vol.28 (15)

2023

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In silico screening of a series of 1,6-disubstituted 1H-pyrazolo3,4-dpyrimidines as potential selective inhibitors of the Janus kinase 3

Journal of biomolecular structure & dynamics, 2024-06, Vol.42 (9), p.4456

2024

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QSAR and Molecular docking studies of 4-anilinoquinoline-triazine hybrids as pf-DHFR inhibitors

Mediterranean journal of chemistry, 2019-04, Vol.8 (2), p.84-93

2019

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2D and 3D-QSAR, molecular docking and ADMET properties in silico studies of azaaurones as antimalarial agents

3D-QSAR, docking and ADMET properties of aurone analogues as antimalarial agents

In silico design of EGFRL858R/T790M/C797S inhibitors via 3D-QSAR, molecular docking, ADMET properties and molecular dynamics simulations

2D-QSAR modeling, drug-likeness studies, ADMET prediction, and molecular docking for anti-lung cancer activity of 3-substituted-5-(phenylamino) indolone derivatives

Molecular docking and QSAR studies for modeling the antimalarial activity of hybrids 4-anilinoquinoline-triazines derivatives with the wild-type and mutant receptor pf-DHFR

Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of Cedrus atlantica (Endl.) Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations

Efficient Synthesis, Structural Characterization, Antibacterial Assessment, ADME-Tox Analysis, Molecular Docking and Molecular Dynamics Simulations of New Functionalized Isoxazoles

Revealing innovative JAK1 and JAK3 inhibitors: a comprehensive study utilizing QSAR, 3D-Pharmacophore screening, molecular docking, molecular dynamics, and MM/GBSA analyses

Synthesis, antimicrobial activity, molecular docking, molecular dynamics simulation, and ADMET properties of the mannopyranoside derivatives as antimicrobial agents

In vitro antimicrobial, anticancer evaluation, and in silico studies of mannopyranoside analogs against bacterial and fungal proteins: Acylation leads to improved antimicrobial activity

Discovery of anti-colon cancer agents targeting wild-type and mutant p53 using computer-aided drug design

Molecular Modeling of Antimalarial Agents by 3D-QSAR Study and Molecular Docking of Two Hybrids 4-Aminoquinoline-1,3,5-triazine and 4-Aminoquinoline-oxalamide Derivatives with the Receptor Protein in Its Both Wild and Mutant Types

2D and 3D-QSAR, molecular docking and ADMET properties studies of azaaurones as antimalarial agents

3D-QSAR, molecular docking, DFT and ADMET studies on quinazoline derivatives to explore novel DHFR inhibitors

Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design

In silico discovery of potent and selective Janus kinase 3 (JAK3) inhibitors through 3D-QSAR, covalent docking, ADMET analysis, molecular dynamics simulations, and binding free energy of pyrazolopyrimidine derivatives

High-throughput virtual screening of phenylpyrimidine derivatives as selective JAK3 antagonists using computational methods

In silico screening of a series of 1,6-disubstituted 1H-pyrazolo[3,4-d]pyrimidines as potential selective inhibitors of the Janus kinase 3

Design, synthesis, in-vitro and in-silico studies of chromone‐isoxazoline conjugates as anti‐bacterial agents

Evaluation of flavonoids as potential inhibitors of the SARS-CoV-2 main protease and spike RBD: Molecular docking, ADMET evaluation and molecular dynamics simulations

In silico screening of a series of 1,6-disubstituted 1 H -pyrazolo[3,4- d ]pyrimidines as potential selective inhibitors of the Janus kinase 3

In silico computational drug discovery: a Monte Carlo approach for developing a novel JAK3 inhibitors

Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of ICedrus atlantica/I Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations

In silico screening of a series of 1,6-disubstituted 1H-pyrazolo3,4-dpyrimidines as potential selective inhibitors of the Janus kinase 3

QSAR and Molecular docking studies of 4-anilinoquinoline-triazine hybrids as pf-DHFR inhibitors

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