目的：利用對(duì)接方法對(duì)黃酮苷元類與表皮生長(zhǎng)因子受體（epidermal growth factor receptor, EGFR）結(jié)合模式和能力進(jìn)行研究，以闡明黃酮苷元類生物活性作用的理論基礎(chǔ)。方法：從 RCSB Protein Data Bank 數(shù)據(jù)庫檢索受體表皮生長(zhǎng)因子受體晶體結(jié)構(gòu)，收集黃酮苷元類配體，用 Schrodinger 8.0 軟件對(duì)受體和配體進(jìn)行對(duì)接計(jì)算，分析受體和配體的作用模式和對(duì)接分?jǐn)?shù)。結(jié)果：EGFR和黃酮苷元類配體能夠較好對(duì)接，其作用模式大致分為 Ⅰ、Ⅱ 和 Ⅲ 3種，結(jié)合能力強(qiáng)的配體在活性結(jié)合位點(diǎn)可見氫鍵形成和親脂基團(tuán)，5、7位和4′位的取代對(duì)結(jié)合模式的影響較大。3、7、3′、4′位的取代的變化對(duì)結(jié)合能力影響較大。結(jié)論：黃酮苷元類化合物存在與 EGFR 較好的結(jié)合，其中可能有選擇性和多靶標(biāo)的 EGFR 抑制劑存在，其取代位置和方式可以影響結(jié)合模式和能力，對(duì)于研究黃酮苷元類抗腫瘤藥物具有參考價(jià)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.

科技部支撐項(xiàng)目（2007BAI41B00；2007BAI41B01）；天津市支撐項(xiàng)目（07ZCKFSH00300）。