QSAR modeling, molecular docking, ADMET prediction and molecular dynamics simulations of some 6-arylquinazolin-4-amine derivatives as DYRK1A inhibitors

Autor: Khamouli, Saida, Belaidi, Salah, Bakhouch, Mohamed, Chtita, Samir, Hashmi, Md Amiruddin, Qais, Faizan Abul

Publikováno v: In Journal of Molecular Structure 15 June 2022 1258

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

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

Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening, and molecular dynamics simulations.

Autor: Chahbaoui N; Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, Biskra, Algeria., Khamouli S; Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, Biskra, Algeria., Alaqarbeh M; Basic Science Department, Prince Al Hussein Bin Abdullah II Academy for Civil Protection, Al-Balqa Applied University, Al-Salt, Jordan., Belaidi S; Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, Biskra, Algeria., Sinha L; Physics Department, University of Lucknow, Lucknow, India., Chtita S; Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, Casablanca, Morocco., Bouachrine M; Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco.; Superior School of Technology - Khenifra (EST-Khenifra), University of Sultan Moulay Sliman, Khenifra, Morocco.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024; Vol. 42 (22), pp. 12021-12039. Date of Electronic Publication: 2023 Oct 09.