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目的:利用对接方法对黄酮苷元类与表皮生长因子受体(epidermal growth factor receptor,EGFR)结合模式和能力进行研究,以阐明黄酮苷元类生物活性作用的理论基础。方法:从RCSB Protein Data Bank数据库检索受体表皮生长因子受体晶体结构,收集黄酮苷元类配体,用Schrodinger 8.0软件对受体和配体进行对接计算,分析受体和配体的作用模式和对接分数。结果:EGFR和黄酮苷元类配体能够较好对接,其作用模式大致分为Ⅰ、Ⅱ和Ⅲ3种,结合能力强的配体在活性结合位点可见氢键形成和亲脂基团,5、7位和4′位的取代对结合模式的影响较大。3、7、3′、4′位的取代的变化对结合能力影响较大。结论:黄酮苷元类化合物存在与EGFR较好的结合,其中可能有选择性和多靶标的EGFR抑制剂存在,其取代位置和方式可以影响结合模式和能力,对于研究黄酮苷元类抗肿瘤药物具有参考价值。
OBJECTIVE: To study the binding modes and abilities of flavonoid aglycone and epidermal growth factor receptor (EGFR) using docking methods to elucidate the theoretical basis of the biological activity of flavonoid aglycones. METHODS: The crystal structure of the receptor epidermal growth factor receptor was searched from the RCSB Protein Data Bank database, and the flavonoid aglycon ligands were collected. The docking of receptors and ligands was performed using Schrodinger 8.0 software. The receptor and ligand modes of action were analyzed. And docking scores. RESULTS: EGFR and flavonoid aglycone ligands were able to dock well. The mode of action was roughly divided into I, II and III. The ligands with strong binding ability showed hydrogen bond formation and lipophilic groups at the active binding site. The 7- and 4’-substitutions have a greater effect on the binding mode. Changes in the substitutions of the 3, 7, 3’ and 4’ positions have a greater influence on the binding ability. Conclusion: There is a good combination of flavonoid aglycone compounds and EGFR, which may have selective and multi-targeted EGFR inhibitors. The place and mode of substitution can affect the binding mode and ability, and study the flavonoid aglycones antitumor drugs. Have reference value.