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

Autor: Abdelmoujoud Faris, Ivana Cacciatore, Radwan Alnajjar, Hadni Hanine, Adnane Aouidate, Ramzi A. Mothana, Abdullah R. Alanzi, Menana Elhallaoui

Publikováno v: Frontiers in Molecular Biosciences, Vol 11 (2024)

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 deve

Externí odkaz: https://doaj.org/article/a92838db09a44b7b80f83538be346eba

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

Autor: Arzine, Aziz¹ (AUTHOR) arzineaziz@gmail.com, Hadni, Hanine^2,3 (AUTHOR) hadni.hanine@yahoo.fr, Boujdi, Khalid⁴ (AUTHOR) kh.boujdi@gmail.com, Chebbac, Khalid⁵ (AUTHOR) khalid.chebbac@usmba.ac.ma, Barghady, Najoua¹ (AUTHOR) najoua.barghady@usmba.ac.ma, Rhazi, Yassine¹ (AUTHOR) rhazifilali@gmail.com, Chalkha, Mohammed^1,6 (AUTHOR) asmaenakkabi@yahoo.fr, Nakkabi, Asmae^1,6 (AUTHOR) ghalialhouari@gmail.com, Chkirate, Karim⁷ (AUTHOR) k.chkirate@um5r.ac.ma, Mague, Joel T.⁸ (AUTHOR) joelt@tulane.edu, Kawsar, Sarkar M. A.⁹ (AUTHOR) akawsarabe@yahoo.com, Al Houari, Ghali¹ (AUTHOR) elyazidimohamed@hotmail.com, M. Alanazi, Mohammed¹⁰ (AUTHOR) mmalanazi@ksu.edu.sa, El Yazidi, Mohamed¹ (AUTHOR)

Publikováno v: Molecules. Jul2024, Vol. 29 Issue 14, p3366. 19p.

Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.

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

Autor: Hadni, Hanine, Elhallaouia, Menana

Publikováno v: In Heliyon November 2022 8(11)

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

Autor: Faris, Abdelmoujoud, Cacciatore, Ivana, Ibrahim, Ibrahim M., AL Mughram, Mohammed H., Hadni, Hanine, Tabti, Kamal, Elhallaoui, Menana

Publikováno v: Journal of Biomolecular Structure & Dynamics; 2024, Vol. 42 Issue 22, p12548-12570, 23p