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Journal of Biomolecular Structure and Dynamics Volume 42, 2024 - Issue 9
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Research Articles

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

Abdelmoujoud Farisa LIMAS, Department of Chemical Sciences, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, MoroccoCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-0781-6523View further author information
ORCID Icon,
Hanine Hadnia LIMAS, Department of Chemical Sciences, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, MoroccoORCID Iconhttps://orcid.org/0000-0002-4952-9533View further author information
ORCID Icon,
Ibrahim M. Ibrahimb Biophysics Department, Faculty of Science, Cairo University, Giza, EgyptORCID Iconhttps://orcid.org/0000-0001-7875-7538View further author information
ORCID Icon &
Menana Elhallaouia LIMAS, Department of Chemical Sciences, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, MoroccoView further author information
Pages 4817-4833 | Received 21 Mar 2023, Accepted 02 Jun 2023, Published online: 20 Jun 2023

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Abdelmoujoud Faris, Ibrahim M. Ibrahim, Radwan Alnajjar, Hanine Hadni, Mashooq Ahmad Bhat, Muhammad Yaseen, Souvik Chakraborty, Nada Alsakhen, Israa M. Shamkh, Fazal Mabood, Ahmed M. Naglah, Ihsan Ullah, Noha Ziedan & Menana Elhallaoui. QSAR-driven screening uncovers and designs novel pyrimidine-4,6-diamine derivatives as potent JAK3 inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-30.
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Abdelmoujoud Faris, Ivana Cacciatore, Ibrahim M. Ibrahim, Mohammed H. AL Mughram, Hanine Hadni, Kamal Tabti & Menana Elhallaoui. In silico computational drug discovery: a Monte Carlo approach for developing a novel JAK3 inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-23.
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Articles from other publishers (2)

Mariana Prieto, Angelica Niño, Paola Acosta-Guzmán & James Guevara-Pulido. (2024) Design and synthesis of a potential selective JAK-3 inhibitor for the treatment of rheumatoid arthritis using predictive QSAR models. Informatics in Medicine Unlocked 45, pages 101464.
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Abdelmoujoud Faris, Ibrahim M. Ibrahim, Omkulthom Al kamaly, Asmaa Saleh & Menana Elhallaoui. (2023) Computer-Aided Drug Design of Novel Derivatives of 2-Amino-7,9-dihydro-8H-purin-8-one as Potent Pan-Janus JAK3 Inhibitors. Molecules 28:15, pages 5914.
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