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Inventi Impact: Molecular Modeling

Articles

  • Inventi:pmm/44230/21
    Ligand-Based and Docking-Based Virtual Screening of MDM2 Inhibitors as Potent Anticancer Agents
    01-Jan-2022 Research 2022 : January-March
    Bing-Hui Li, Jun-Qi Ge, Ya-Li Wang, Li-Jun Wang, Qi Zhang, Cong Bian

    A ligand-based and docking-based virtual screening was carried out to identify novel MDM2 inhibitors. A pharmacophore model with four features was used for virtual screening, followed by molecular docking. Seventeen compounds were selected for an in vitro MDM2 inhibition assay, and compounds AO-476/43250177, AG-690/37072075, AK-968/15254441, AO-022/43452814, and AF- 399/25108021 showed promising MDM2 inhibition activities with Ki values of 9.5, 8.5, 23.4, 3.2, and 23.1 μM, respectively. Four compounds also showed antiproliferative activity, and compound AO-022/43452814 was the most potent hit with IC50 values of 19.35, 26.73, 12.63, and 24.14 μM against MCF7 (p53 +/+), MCF7 (p53 -/-), HCT116 (p53 +/+), and HCT116 (p53 -/-) cell lines, respectively. Compound AO-022/43452814 could be used as a scaffold for the development of anticancer agents targeting MDM2.

    How to Cite this Article
    Attribution/ CC Compliant Citation: Li, Bing-Hui, et al. "Ligand-Based and Docking-Based Virtual Screening of MDM2 Inhibitors as Potent Anticancer Agents." Computational and mathematical methods in medicine 2021 (2021). https://doi.org/10.1155/2021/3195957 http://creativecommons.org/licenses/by/4.0/ Some formatting elements, header, footer, logos, dates and pagination were modified while adapting this article.
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