Ligand-Based and Docking-Based Virtual Screening of MDM2 Inhibitors as Potent Anticancer Agents | Zendy

Binghui Li | Zendy; Junqi Ge | Zendy; Yali Wang | Zendy; Lijun Wang | Zendy; Qi Zhang | Zendy; Cong Bian | Zendy

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Ligand-Based and Docking-Based Virtual Screening of MDM2 Inhibitors as Potent Anticancer Agents

Author(s) -

Binghui Li,

Junqi Ge,

Yali Wang,

Lijun Wang,

Qi Zhang,

Cong Bian

Publication year - 2021

Publication title -

computational and mathematical methods in medicine

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.462

H-Index - 48

eISSN - 1748-6718

pISSN - 1748-670X

DOI - 10.1155/2021/3195957

Subject(s) - virtual screening , docking (animal) , computational biology , mdm2 , protein–ligand docking , pharmacology , chemistry , computer science , drug discovery , biology , medicine , biochemistry , apoptosis , nursing

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 K i values of 9.5, 8.5, 23.4, 3.2, and 23.1 μ M, respectively. Four compounds also showed antiproliferative activity, and compound AO-022/43452814 was the most potent hit with IC 50 values of 19.35, 26.73, 12.63, and 24.14 μ M 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.

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