反向分子对接法预测丹参醇A的潜在靶点

A potential target of tanshinol A predicted by inverse docking

丹参是最常用的活血化瘀中药之一,但其作用机理尚未十分清楚。本研究以Pharm Mapper在线服务器为工具,以丹参活性成分丹参醇A为研究对象,反向分子对接筛选其作用的潜在靶点。实验结果显示丹参醇A与靶蛋白醛糖还原酶的打分靠前,靶蛋白药效团与丹参醇A分子特征一致,正向分子对接法显示丹参醇A与醛糖还原酶核心氨基酸有相互作用。因此,醛糖还原酶可能是丹参醇A的潜在靶蛋白之一。

Danshen,a traditional Chinese medicine,is one of the most common drugs for prevention and treatment of cardiovascular disease. But its molecular mechanisms remain unclear. In this study,Pharm Mapper sever was used to screen the potential targets of Tanshinol A,one active compound from Danshen. The result was checked by molecular docking program Autodock vina in PyRx 0. 8. The Result showed that Aldose reductase（ AR） was ranked top,with a pharmacophore model matching well the molecular features of Tanshinol A. Moreover,docking results showed that complex were also matched well in terms of structure,H-bonds and other interactions. All suggested that AR may be a potential target of Tanshinol A. This study can provide a novel molecular mechanism of Danshen despite further biological and biochemical research needed.