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In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR, HQSAR, molecular docking, ADME/Tox, and molecular dynamics.
Belghalia E, Ouabane M, El Bahi S, Rehman HM, Sbai A, Lakhlifi T, Bouachrine M. Belghalia E, et al. Among authors: bouachrine m. J Biomol Struct Dyn. 2024 Oct;42(17):9201-9219. doi: 10.1080/07391102.2023.2250460. Epub 2023 Sep 1. J Biomol Struct Dyn. 2024. PMID: 37656159
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: bouachrine m. J Biomol Struct Dyn. 2024 Jul;42(10):5268-5287. doi: 10.1080/07391102.2023.2233629. Epub 2023 Jul 9. J Biomol Struct Dyn. 2024. PMID: 37424193
Computational Prediction of 3,5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by 3D-QSAR, molecular docking, molecular dynamics simulation, and ADME-Tox.
El Alaouy MA, Alaqarbeh M, Ouabane M, Zaki H, ElBouhi M, Badaoui H, Moukhliss Y, Sbai A, Maghat H, Lakhlifi T, Bouachrine M. El Alaouy MA, et al. Among authors: bouachrine m. J Biomol Struct Dyn. 2024 Nov;42(18):9547-9560. doi: 10.1080/07391102.2023.2252116. Epub 2023 Sep 1. J Biomol Struct Dyn. 2024. PMID: 37655700
Design of novel isoxazole derivatives as tubulin inhibitors using computer-aided techniques: QSAR modeling, in silico ADMETox, molecular docking, molecular dynamics, biological efficacy, and retrosynthesis.
Moukhliss Y, Koubi Y, Zafar I, Alaqarbeh M, Maghat H, Sbai A, Lakhlifi T, Bouachrine M. Moukhliss Y, et al. Among authors: bouachrine m. J Biomol Struct Dyn. 2024 Feb 14:1-12. doi: 10.1080/07391102.2024.2306493. Online ahead of print. J Biomol Struct Dyn. 2024. PMID: 38353497
70 results