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

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

The heterocycle compounds, with their diverse functionalities, are particularly effective in inhibiting Janus kinases (JAKs). Therefore, it is crucial to identify the correlation between their complex structures and biological activities for the development of new drugs for the treatment of rheumato...

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Bibliographic Details
Main Authors: Abdelmoujoud Faris, Ivana Cacciatore, Radwan Alnajjar, Hadni Hanine, Adnane Aouidate, Ramzi A. Mothana, Abdullah R. Alanzi, Menana Elhallaoui
Format: Article
Language:English
Published: Frontiers Media S.A. 2024-03-01
Series:Frontiers in Molecular Biosciences
Subjects:
Janus kinases
FDA-drug
cytochrome P450
rheumatoid arthritis
immune system
interleukin
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2024.1348277/full

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https://www.frontiersin.org/articles/10.3389/fmolb.2024.1348277/full

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