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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: sbai a. 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
Computer aided drug design based on 3D-QSAR and molecular docking studies of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amine derivatives as PIM2 inhibitors: a proposal to chemists.
Aouidate A, Ghaleb A, Ghamali M, Chtita S, Ousaa A, Choukrad M, Sbai A, Bouachrine M, Lakhlifi T. Aouidate A, et al. Among authors: sbai a. In Silico Pharmacol. 2018 Mar 28;6(1):5. doi: 10.1007/s40203-018-0043-7. eCollection 2018. In Silico Pharmacol. 2018. PMID: 30607318 Free PMC article.
Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation.
Aouidate A, Ghaleb A, Chtita S, Aarjane M, Ousaa A, Maghat H, Sbai A, Choukrad M, Bouachrine M, Lakhlifi T. Aouidate A, et al. Among authors: sbai a. J Biomol Struct Dyn. 2021 Aug;39(12):4522-4535. doi: 10.1080/07391102.2020.1779130. Epub 2020 Jun 18. J Biomol Struct Dyn. 2021. PMID: 32552534 Free PMC article.
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: sbai a. Mol Divers. 2023 Oct;27(5):2111-2132. doi: 10.1007/s11030-022-10546-x. Epub 2022 Oct 14. Mol Divers. 2023. PMID: 36239842
84 results