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Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations.
Chtita S, Belaidi S, Qais FA, Ouassaf M, AlMogren MM, Al-Zahrani AA, Bakhouch M, Belhassan A, Zaki H, Bouachrine M, Lakhlifi T. Chtita S, et al. Among authors: belhassan a. J King Saud Univ Sci. 2022 Oct;34(7):102226. doi: 10.1016/j.jksus.2022.102226. Epub 2022 Jul 20. J King Saud Univ Sci. 2022. PMID: 35875823 Free PMC article.
QSAR study of unsymmetrical aromatic disulfides as potent avian SARS-CoV main protease inhibitors using quantum chemical descriptors and statistical methods.
Chtita S, Belhassan A, Bakhouch M, Taourati AI, Aouidate A, Belaidi S, Moutaabbid M, Belaaouad S, Bouachrine M, Lakhlifi T. Chtita S, et al. Among authors: belhassan a. Chemometr Intell Lab Syst. 2021 Mar 15;210:104266. doi: 10.1016/j.chemolab.2021.104266. Epub 2021 Feb 3. Chemometr Intell Lab Syst. 2021. PMID: 33558778 Free PMC article.
In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling.
Belhassan A, Chtita S, Zaki H, Alaqarbeh M, Alsakhen N, Almohtaseb F, Lakhlifi T, Bouachrine M. Belhassan A, et al. J Mol Struct. 2022 Jun 15;1258:132652. doi: 10.1016/j.molstruc.2022.132652. Epub 2022 Feb 18. J Mol Struct. 2022. PMID: 35194243 Free PMC article.
14 results