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 Ⅲ 3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 elucidate the mechanism of bioactivities of flavonoid aglycones , the interaction ability and mode between flavonoid aglycones and epidermal growth factor receptor（EGFR）were studied with docking calculation. Methods: The crystal structures of EGFR were downloaded from RCSB Protein Data Bank. The structures of flavonoid aglycones were collected as the ligands. The Schrodinger 8.0 software was employed to dock ligands into receptor, and the binding mode and docking scores were analyzed. Results: Flavonoid aglycones and EGFR can bind well. The binding mode can be classified into typeⅠ, Ⅱ and Ⅲ. H-bond and lipophilic interaction can be seen at active sites in the well binding modes. Substitution at position 5, 7 and 4′will mostly affect the binding-mode, and at position 3, 7, 3′and 4′will mostly affect the binding ability. Conclusion: Among flavonoid aglycones, there might be selective EGFR inhibitors and multiple targeted PTKs inhibitors. The binding mode and ability can be affected by the substitution of different positions or groups. The results suggest that flavonoid aglycones be potential anti-tumor leads.

科技部支撑项目（2007BAI41B00；2007BAI41B01）；天津市支撑项目（07ZCKFSH00300）。