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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. 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
ADMET prediction was used to assess the toxicity of the proposed imidazo[2,1-b]oxazole compounds. The predictive molecules (T(1)-T(4)) demonstrated good ADMET properties, excluding the toxic active compounds 11r from the database. ...The suggested compounds (T1-T4) …
ADMET prediction was used to assess the toxicity of the proposed imidazo[2,1-b]oxazole compounds. The predictive molecules (T(1)-T …
QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors.
Aouidate A, Ghaleb A, Ghamali M, Chtita S, Ousaa A, Choukrad M, Sbai A, Bouachrine M, Lakhlifi T. Aouidate A, et al. Chem Cent J. 2018 Mar 22;12(1):32. doi: 10.1186/s13065-018-0401-x. Chem Cent J. 2018. PMID: 29564572 Free PMC article.
CONCLUSIONS: This approach can be easily handled by chemists, to distinguish, which ones among the future designed aminooxadiazoles structures could be lead-like and those that couldn't be, thus, they can be eliminated in the early stages of drug discovery process....
CONCLUSIONS: This approach can be easily handled by chemists, to distinguish, which ones among the future designed aminooxadiazoles structur …