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Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters.
Hajji H, Alaqarbeh M, Lakhlifi T, Ajana MA, Alsakhen N, Bouachrine M. Hajji H, et al. Among authors: alaqarbeh m. Comput Biol Med. 2022 Nov;150:106209. doi: 10.1016/j.compbiomed.2022.106209. Epub 2022 Oct 12. Comput Biol Med. 2022. PMID: 36257276 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. Among authors: alaqarbeh m. 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.
Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening, and molecular dynamics simulations.
Chahbaoui N, Khamouli S, Alaqarbeh M, Belaidi S, Sinha L, Chtita S, Bouachrine M. Chahbaoui N, et al. Among authors: alaqarbeh m. J Biomol Struct Dyn. 2023 Oct 9:1-19. doi: 10.1080/07391102.2023.2266502. Online ahead of print. J Biomol Struct Dyn. 2023. PMID: 37811784
In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling.
Bouamrane S, Khaldan A, Hajji H, El-Mernissi R, Alaqarbeh M, Alsakhen N, Maghat H, Ajana MA, Sbai A, Bouachrine M, Lakhlifi T. Bouamrane S, et al. Among authors: alaqarbeh m. Mol Divers. 2023 Oct;27(5):2111-2132. doi: 10.1007/s11030-022-10546-x. Epub 2022 Oct 14. Mol Divers. 2023. PMID: 36239842
Computational investigation of imidazo[2,1-b]oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies.
Boutalaka M, El Bahi S, Alaqarbeh M, El Alaouy MA, Koubi Y, Khatabi KE, Maghat H, Bouachrine M, Lakhlifi T. Boutalaka M, et al. Among authors: alaqarbeh m. J Biomol Struct Dyn. 2023 Jul 9:1-20. doi: 10.1080/07391102.2023.2233629. Online ahead of print. J Biomol Struct Dyn. 2023. PMID: 37424193
15 results