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目的:采用分子对接方法探索射干异黄酮化合物与人雌激素受体的分子作用机理。方法:运用计算机辅助药物设计方法中的分子对接技术,基于靶点雌激素受体alpha和beta结构对射干中所含8种异黄酮化合物进行筛选研究。结果:分子对接研究预测发现理论上射干中8种异黄酮成分能与雌激素受体alpha和beta有亲和力。结论:分子对接技术应用于射干拟雌激素效应机制的研究是可行的,其对接位点信息有助于理解中药射干的拟雌激素作用机制。
OBJECTIVE: To explore the molecular mechanism of action of isofenone and human estrogen receptors by molecular docking. Methods: Using molecular docking technology in computer-aided drug design method, 8 isoflavone compounds contained in periostin were screened based on the alpha and beta structures of target estrogen receptor. RESULTS: The molecular docking study predicted that theoretically eight isoflavones in Shenshu could bind to the estrogen receptors alpha and beta. CONCLUSION: It is feasible to apply molecular docking technique to the study of the mechanism of estrogen-induced estrogen response. The docking site information is helpful to understand the mechanism of estrogen-induced estrogen.