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-Reference-Cited by-同舟云学术

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

Published:2023-06-20 Issue: Volume: Page:1-17
ISSN:0739-1102
Container-title:Journal of Biomolecular Structure and Dynamics
language:en
Short-container-title:Journal of Biomolecular Structure and Dynamics

Author:

Faris Abdelmoujoud¹^ORCID,Hadni Hanine¹^ORCID,Ibrahim Ibrahim M.²^ORCID,Elhallaoui Menana¹

Affiliation:

1. LIMAS, Department of Chemical Sciences, Faculty of Sciences Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco

2. Biophysics Department, Faculty of Science, Cairo University, Giza, Egypt

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

Link

https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2222839

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3. Introducing a pyrazolopyrimidine as a multi-tyrosine kinase inhibitor, using multi-QSAR and docking methods

4. Covalent docking using autodock: Two-point attractor and flexible side chain methods

5. The Adipokine Network in Rheumatic Joint Diseases

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