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类黄酮作为潜在的 KRAS 抑制剂：DFT、分子对接、分子动力学模拟和 ADMET 分析。

Flavonoids as potential KRAS inhibitors: DFT, molecular docking, molecular dynamics simulation and ADMET analyses.

机构信息

Department of Pharmaceutical Chemistry, Siddhartha Institute of Pharmacy, Near IT-Park, Dehradun, Uttarakhand, India.

Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, Uttarakhand, India.

出版信息

J Asian Nat Prod Res. 2024 Aug;26(8):955-992. doi: 10.1080/10286020.2024.2343821. Epub 2024 Apr 22.

DOI:10.1080/10286020.2024.2343821
PMID:38647682
Abstract

KRAS mutations linked with cancer. Flavonoids were docked against KRAS G12C and G12D receptors. Abyssinone III, alpha naphthoflavone, beta naphthoflavone, abyssinone I, abyssinone II and beta naphthoflavone, genistin, daidzin showed good docking scores against KRAS G12C and G12D receptors, respectively. The MD simulation data revealed that Rg, RMSD, RMSF, and SASA values were within acceptable limits. Alpha and beta naphthoflavone showed good binding energies with KRAS G12C and G12D receptors. DFT and MEP analysis highlighted the nucleophilic and electrophilic zones of best-docked flavonoids. A novel avenue for the control of KRAS G12C and G12D mutations is made possible by flavonoids.

摘要

KRAS 突变与癌症有关。类黄酮与 KRAS G12C 和 G12D 受体对接。三叶猪殃殃苷、α-萘黄酮、β-萘黄酮、三叶猪殃殃苷 I、三叶猪殃殃苷 II 和β-萘黄酮、染料木苷、大豆苷对 KRAS G12C 和 G12D 受体具有良好的对接评分。MD 模拟数据显示，Rg、RMSD、RMSF 和 SASA 值均在可接受范围内。α-和β-萘黄酮与 KRAS G12C 和 G12D 受体具有良好的结合能。DFT 和 MEP 分析突出了最佳对接黄酮的亲核区和亲电区。类黄酮为控制 KRAS G12C 和 G12D 突变提供了新途径。

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