School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054, China.
Chongqing Pharmaceutical Group Huamosheng Pharmaceutical Science & Technology Co., Ltd., Chongqing 400050, China.
Molecules. 2021 Nov 11;26(22):6807. doi: 10.3390/molecules26226807.
Danshen (DS), the dry root of Bge., has been used in traditional Chinese medicine (TCM) for many years to promote blood circulation and to inhibit thrombosis. However, the active ingredients responsible for the anti-thrombotic effect and the underlying mechanisms are yet to be fully elucidated.
Molecular docking was used to predict the active ingredients in DS and their potential targets by calculating the scores of docking between DS ingredients and thrombosis-related proteins. Then, a chemical-induced zebrafish thrombosis model was applied to confirm their anti-thrombotic effects.
The molecular docking results indicated that compared to the control ligand, higher docking scores were observed for several compounds in DS, among which salvianolic acid B (SAB), lithospermic acid (LA), rosmarinic acid (MA), and luteolin-7-O-β-d-glucoside (LG) could attenuate zebrafish caudal vein thrombosis and recover the decrease in heart red blood cells (RBCs) in a dose-dependent manner.
Our study showed that it is possible to screen the potential active components in natural products by combining the molecular docking method and zebrafish in vivo model.
丹参（DS）是丹参的干根，在中国传统医学（TCM）中已使用多年，以促进血液循环和抑制血栓形成。然而，负责抗血栓作用的活性成分及其潜在机制尚未完全阐明。
通过计算 DS 成分与血栓形成相关蛋白之间的对接得分，采用分子对接方法预测 DS 中的活性成分及其潜在靶点。然后，应用化学诱导的斑马鱼血栓形成模型来确认它们的抗血栓作用。
分子对接结果表明，与对照配体相比，DS 中的几种化合物的对接得分更高，其中丹酚酸 B（SAB）、迷迭香酸（LA）、迷迭香酸（MA）和木犀草素-7-O-β-d-葡萄糖苷（LG）可减轻斑马鱼尾静脉血栓形成，并以剂量依赖性方式恢复心脏红细胞（RBC）的减少。
我们的研究表明，通过将分子对接方法与斑马鱼体内模型相结合，筛选天然产物中的潜在活性成分是可行的。
