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Structure-based design of small molecule and peptide inhibitors for selective targeting of ROCK1: an integrative computational approach.
Ansar S, Vetrivel U. Ansar S, et al. J Biomol Struct Dyn. 2022 Oct;40(16):7450-7468. doi: 10.1080/07391102.2021.1898470. Epub 2021 Mar 10. J Biomol Struct Dyn. 2022. PMID: 33715594
The computational strategies implemented in this study could potentially serve as a scaffold towards selective inhibitor design for other kinases.Communicated by Ramaswamy H. Sarma....
The computational strategies implemented in this study could potentially serve as a scaffold towards selective inhibitor design for other ki …
In Silico molecular docking and dynamic analysis of natural compounds against major non-structural proteins of SARS-COV-2.
Rehman MU, Ali A, Ansar R, Arafah A, Imtiyaz Z, Wani TA, Zargar S, Ganie SA. Rehman MU, et al. J Biomol Struct Dyn. 2023 Oct-Nov;41(18):9072-9088. doi: 10.1080/07391102.2022.2139766. Epub 2022 Nov 3. J Biomol Struct Dyn. 2023. PMID: 36326281
Therefore, it can be concluded that there is still a need for in vitro and in vivo studies to support further and validate these findings and validate these findings.Communicated by Ramaswamy H. Sarma....
Therefore, it can be concluded that there is still a need for in vitro and in vivo studies to support further and validate these findings an …
Design, synthesis, structural and molecular characterization, toxicity, psychotropic activity and molecular docking evaluation of a novel phenytoin derivative: 3-decyl-5,5-diphenylimidazolidine-2,4-dione.
Guerrab W, El Jemli M, Akachar J, Demirtaş G, Mague JT, Taoufik J, Ibrahimi A, Ansar M, Alaoui K, Ramli Y. Guerrab W, et al. J Biomol Struct Dyn. 2022;40(19):8765-8782. doi: 10.1080/07391102.2021.1922096. Epub 2021 May 10. J Biomol Struct Dyn. 2022. PMID: 33970810
HighlightsSynthesis, structural, and molecular characterization of a novel phenytoin derivative.DFT, XRD, and the Hirshfeld surface analysis of crystal structure was studied.Acute toxicity and psychotropic activity evaluation of 3-decyl-5,5 diphenylimidazolidine-2,4-dione (3DDID) …
HighlightsSynthesis, structural, and molecular characterization of a novel phenytoin derivative.DFT, XRD, and the Hirshfeld surface analysis …
Targeting EGFR, RSK1, RAF1, PARP2 and LIN28B for several cancer type therapies with newly synthesized pyrazole derivatives via a computational study.
Bennani FE, Doudach L, Karrouchi K, Tarib A, Rudd CE, Ansar M, Faouzi MEA. Bennani FE, et al. J Biomol Struct Dyn. 2023 Jun;41(9):4194-4218. doi: 10.1080/07391102.2022.2064915. Epub 2022 Apr 20. J Biomol Struct Dyn. 2023. PMID: 35442150
Overall, extensive computational investigations indicate that the four proposed pyrazole inhibitors/modulators studied against each respective target protein will be helpful for future cancer therapeutic developments.Communicated by Ramaswamy H. Sarma....
Overall, extensive computational investigations indicate that the four proposed pyrazole inhibitors/modulators studied against each respecti …