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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GPⅡb/Ⅲa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(IC_(50)为96 nmol·L~(-1))。结论 GPⅡb/Ⅲa可能是丹参酮Ⅱ_B抗血小板的潜在靶标。
Objective To predict the possible target and mechanism of tanshinone against platelets by reverse molecular docking. Methods Tanshinone Ⅱ B as the representative, using Autodock Vina software, the tanshinone Ⅱ B and anti-platelet target protein reverse docking. The mode of action of tanshinone Ⅱ_B and target protein was analyzed using Discovery Studio Visualizer 4 software. Results Tanshinone Ⅱ B could bind well to GP Ⅱ b / Ⅲ a, and the binding energy of tanshinone Ⅱ B was significantly better than that of RUC-2 (IC 50 of 96 nmol·L -1). Conclusion GPⅡb / Ⅲa may be a potential target of tanshinone Ⅱ B antiplatelet.