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采用Sybyl-X软件中Surflex-Dock分子对接模块,评价选择性激素类药物(他莫昔芬、托瑞米芬、雷洛昔芬、阿佐昔芬、苯卓昔芬、拉索昔芬)与雌激素受体(ER)、孕激素受体(PR)、甲状腺激素受体(TR)、糖皮质激素受体(GR)、雄性激素受体(AR)的结合模式。以打分函数Total-Score为标准,评价激素类药物与受体之间的亲和强弱关系,探讨药物与靶标的作用机制。结果表明:激素类受体拮抗药物在作用靶点(ER、PR)有良好的结合作用,同时也不同程度地通过极性、疏水、溶剂化等作用,结合其它激素类受体(TR,AR,GR),可能导致不良反应及毒副作用。在一定程度上解释了长期使用激素类拮抗药物可能产生毒副作用的机理,为激素类药物研究提供一定的理论依据。
The Surflex-Dock molecular docking module was used in the Sybyl-X software to evaluate the effect of selective hormonal drugs (tamoxifen, toremifene, raloxifene, arzofeniprofen, (ER), progesterone receptor (PR), thyroid hormone receptor (TR), glucocorticoid receptor (GR) and androgen receptor (AR). Using the scoring function Total-Score as the standard, we evaluated the affinity between hormonal drugs and receptors and explored the mechanism of action of drugs and targets. The results showed that the hormone receptor antagonist has a good binding effect on the target of action (ER, PR), and at the same time it also interacts with other hormonal receptors (TR, AR , GR), may lead to adverse reactions and toxic side effects. To a certain extent, explain the mechanism of long-term use of hormonal antagonists may have toxic side effects, and provide some theoretical basis for the study of hormonal drugs.