反向分子对接方法预测丹参酮Ⅱ<sub>B</sub>抗血小板潜在作用靶标

反向分子对接方法预测丹参酮Ⅱ_B抗血小板潜在作用靶标

摘要: 目的利用反向分子对接方法预测丹参酮抗血小板可能的作用靶点及作用机制。方法以丹参酮Ⅱ_B为代表，采用Autodock Vina软件，把丹参酮Ⅱ_B与抗血小板的靶蛋白进行反向对接。利用Discovery Studio Visualizer 4软件对丹参酮Ⅱ_B与靶蛋白的作用模式进行分析。结果丹参酮Ⅱ_B能与GP Ⅱb/Ⅲ_a很好地结合，且丹参酮Ⅱ_B的结合能明显优于原有配体RUC-2（IC₅₀为96 nmol·L^-1）。结论 GPⅡb/Ⅲ_a可能是丹参酮Ⅱ_B抗血小板的潜在靶标。关键词：丹参

Abstract: OBJECTIVE To predict the potential targets and the mechanism of tanshinones against platelet activation by reverse docking.METHODS The reverse docking was performed based on Autodock Vina, where tanshinone ⅡB (Tan ⅡB) was screened against several targets that may be activated in platelet aggregation. The interactions between targeted proteins and ligands were analyzed using Discovery Studio Visualizer 4 software.RESULTS Tan Ⅱ B can be well docked into GP Ⅱb/Ⅲ_a with a better predicted affinity than the original ligand RUC-2 (IC₅₀=96 nmol·L^-1).CONCLUSION GP Ⅱb/Ⅲ_a is the most possible target for the Tan Ⅱ B.