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目的利用对接方法对黄酮苷类与表皮生长因子受体(epidermal growth factor receptor,EGFR)结合模式和能力进行理论研究。方法从RCSB Protein数据库检索EGFR晶体结构为受体,收集黄酮苷类配体,用Schrodinger 8.0软件对受体和配体进行对接计算,分析其作用模式和对接分数。结果EGFR和黄酮苷类配体能够较好对接,其作用模式大致分为Ⅰ、Ⅱ和Ⅲ3种,3位和2′位的取代对结合模式的影响较大,3、5、7、4′位取代的变化对结合能力影响较大。结论黄酮苷类化合物存在与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,对于研究黄酮苷类抗肿瘤药物具有参考价值。
Objective To study the binding modes and abilities of flavonoid glycosides and epidermal growth factor receptor (EGFR) by docking method. Methods The crystal structure of EGFR was retrieved from the RCSB Protein database as a receptor, and the flavonoid glycoside ligands were collected. The docking of receptors and ligands was calculated using Schrodinger 8.0 software, and the mode of action and docking fractions were analyzed. RESULTS: EGFR and flavonoid glycoside ligands could be well docked, and their modes of action were roughly divided into I, II, and III species. The substitution at position 3 and 2’ had a greater influence on the binding mode, 3, 5, 7, 4’ Changes in the substitutions have a greater impact on binding ability. Conclusion The combination of flavonoid glycosides and EGFR is better. There may be selective and multi-targeted EGFR inhibitors. The position and mode of substitution of flavonoid glycosides can affect the binding mode and ability. It has a reference value for the study of flavonoid glycoside anti-tumor drugs. .