Chen Shao-Jun
Division of Neurobiology and Physiology, Department of Basic Medical Sciences, School of Medicine, Zhejiang University, Hangzhou, China E-mail :
Asian Pac J Cancer Prev. 2014;15(10):4301-5. doi: 10.7314/apjcp.2014.15.10.4301.
Tanshinone IIA is a pharmacologically active ingredient extracted from Danshen, a Chinese traditional medicine. Its molecular mechanisms are still unclear. The present study utilized computational approaches to uncover the potential targets of this compound. In this research, PharmMapper server was used as the inverse docking tool and the results were verified by Autodock vina in PyRx 0.8, and by DRAR-CPI, a server for drug repositioning via the chemical-protein interactome. Results showed that the retinoic acid receptor alpha (RARα), a target protein in acute promyelocytic leukemia (APL), was in the top rank, with a pharmacophore model matching well the molecular features of Tanshinone IIA. Moreover, molecular docking and drug repurposing results showed that the complex was also matched in terms of structure and chemical-protein interactions. These results indicated that RARα may be a potential target of Tanshinone IIA for APL. The study can provide useful information for further biological and biochemical research on natural compounds.
丹参酮IIA是从中药丹参中提取的一种具有药理活性的成分。其分子机制尚不清楚。本研究利用计算方法来揭示该化合物的潜在靶点。在本研究中，PharmMapper服务器被用作反向对接工具，结果通过PyRx 0.8中的Autodock vina以及通过DRAR-CPI（一个通过化学-蛋白质相互作用组进行药物重新定位的服务器）进行了验证。结果显示，急性早幼粒细胞白血病（APL）中的靶蛋白视黄酸受体α（RARα）位居前列，其药效团模型与丹参酮IIA的分子特征匹配良好。此外，分子对接和药物重新定位结果表明，该复合物在结构和化学-蛋白质相互作用方面也相互匹配。这些结果表明，RARα可能是丹参酮IIA治疗APL的潜在靶点。该研究可为天然化合物的进一步生物学和生物化学研究提供有用信息。
