| 引用本文: | 章靓,严国鸿,江川,刘智勇,郭晓芳,陈成辉,何丽君.反向分子对接方法预测丹参酮ⅡB抗血小板潜在作用靶标[J].中国现代应用药学,2017,34(2):221-224. |
| ZHANG Jing,YAN Guohong,JIANG Chuan,LIU Zhiyong,GUO Xiaofang,CHEN Chenghui,HE Lijun.Study of Prediction Antiplatelet Potential Targets of TanshinoneⅡB by Reverse Molecule Docking[J].Chin J Mod Appl Pharm(中国现代应用药学),2017,34(2):221-224. |
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| 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ⅡB为代表，采用Autodock Vina软件，把丹参酮ⅡB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ⅡB与靶蛋白的作用模式进行分析。结果 丹参酮ⅡB能与GP Ⅱb/Ⅲa很好地结合，且丹参酮ⅡB的结合能明显优于原有配体RUC-2（IC50为96 nmol·L-1）。结论 GPⅡb/Ⅲa可能是丹参酮ⅡB抗血小板的潜在靶标。关键词：丹参 |
| 关键词: 丹参酮 抗血小板 分子反向对接 |
| DOI：10.13748/j.cnki.issn1007-7693.2017.02.015 |
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| Study of Prediction Antiplatelet Potential Targets of TanshinoneⅡB by Reverse Molecule Docking |
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ZHANG Jing, YAN Guohong, JIANG Chuan, LIU Zhiyong, GUO Xiaofang, CHEN Chenghui, HE Lijun
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Department of Pharmacy, People's Hospital Affiliated to Fujian University of Traditional Chinese Medicine, Fuzhou 350004, China
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| 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/Ⅲa with a better predicted affinity than the original ligand RUC-2 (IC50=96 nmol·L-1).CONCLUSION GP Ⅱb/Ⅲa is the most possible target for the Tan Ⅱ B. |
| Key words: tanshinones antiplatelet reverse docking |
