反向分子对接方法预测丹参酮ⅱb 抗血小板潜在 - 中国现代应用药学.pdf

反向分子对接方法预测丹参酮Ⅱ 抗血小板潜在作用靶标 B  章靓，严国鸿，江川* ，刘智勇，郭晓芳，陈成辉，何丽君(福建中医药大学附属人民医院药学部，福州 350004) 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 为代表，采用 B Autodock Vina 软件，把丹参酮Ⅱ 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 B Ⅱ 与靶蛋白的作用模式进行分析。结果 丹参酮Ⅱ 能与GP Ⅱb/Ⅲa 很好地结合，且丹参酮Ⅱ 的结合能明显优于原有 B B B 配体RUC-2(IC 为96 nmol·L1) 。结论 GP Ⅱb/Ⅲa 可能是丹参酮Ⅱ 抗血小板的潜在靶标。 50 B 关键词：丹参酮；抗血小板；分子反向对接 中图分类号：R914.2 文献标志码：A 文章编号：1007-7693(2017)02-0221-04 DOI: 10.13748/ki.issn1007-7693.2017.02.015 Study of Prediction Antiplatelet Potential Targets of Tanshinone Ⅱ by Reverse Molecule Docking B * ZHANG Jing, YAN Guohong, JIANG Chuan , LIU Zhiyong, GUO Xiaofang, CHEN Chenghui, HE Lijun (Department of Pharmacy, People’s Hospital Affiliated to Fujian University of Traditional Chinese Medicine, Fuzhou 350004, China) 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 II (Tan II ) was B B 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 can be well docked into GP Ⅱb/Ⅲa