中文摘要：

目的：采用计算机虚拟筛选技术探讨清眩降压汤治疗高血压的潜在作用机制。方法：先采用分子描述符计算和主成分分析来研究清眩降压汤中739个化合物与53个心血管疾病相关药物的化学空间信息分布,探讨其类药性质;再通过分子对接方法和网络分析来研究清眩降压汤中739个化合物与30个心血管疾病相关靶标的相互作用及它们的靶空间分布。结果：清眩降压汤所含分子与心血管疾病相关药物有类药性,且更具多样性;清眩降压汤中266个化合物与17个心血管相关靶标有着较强的相互作用,其中,桑叶作用于17个靶标,钩藤、苦丁茶和黄芩分别作用于12个靶标。结论：清眩降压汤治疗高血压的作用机制可能涉及到降血压、调节血脂、抗炎、抗血栓等4个方面,与高血压的发病机制相符合。

英文摘要：

Objective： To explore the mechanism of Qingxuan Jiangya Decoction（QXJYD） in treatment of hypertension by using computer virtual screening technology. Methods： Principal component analysis and molecular descriptor calculation were used to study chemical space information distribution between 739 compounds in QXJYD and 53 cardiovascular drugs, in order to explore drug likeness of compounds in QXJYD. And then, molecular docking and network analysis were used to study the interaction between 739 compounds in QXJYD and 30 important targets referred to cardiovascular diseases and ligandtarget space distribution. Results： Compounds in QXJYD owned drug-likeness and more diverse biological activity compared to cardiovascular drugs. There was strong interaction between 266 compounds in QXJYD and 17 cardiovascular related targets, among them, mulberry leaves involved in 17 targets, uncaria, bitter butyl tea and radix scutellariae involved in 12 targets respectively. Conclusion： The anti-hypertension mechanism of QXJYD might refer to anti-inflammatory, regulating serum lipid, anti-thrombus and decreasing blood pressure.