计算机模拟研究冠心宁注射液主要成分治疗心血管疾病的网络药理学机制

Pharmacological mechanism of main ingredients of Guanxinning Injection treating cardiovascular diseases by computer simulation study

目的利用计算机模拟研究冠心宁注射液主要成分治疗心血管疾病的网络药理学机制。方法以冠心宁注射液中主要药效成分丹参素、丹酚酸B、原儿茶醛、迷迭香酸、丹参酮Ⅱ_A、紫草酸、阿魏酸、洋川芎内酯I、川芎嗪、丁苯酞、藁本内酯为研究对象,利用反向分子对接技术进行靶点预测和筛选,通过蛋白互作网络、GO生物过程富集、KEGG信号通路富集,研究冠心宁注射液治疗心血管疾病的药理机制。结果冠心宁注射液11个药效成分作用于INS、Akt1、TNF、MAPK1、ESR1、F2、SERPINE1等142个潜在心血管疾病治疗靶点,参与甾类激素介导的信号通路、谷胱甘肽代谢过程、平滑肌细胞增殖的正调控、凝血等生物过程,调控凝血、炎症和免疫、内分泌等20条相关通路。结论冠心宁注射液通过抗炎、抗氧化、抗凝、促纤溶、调节激素以及维持心血管功能稳态等药理作用治疗心血管疾病。

Objective To study network pharmacology mechanism of main ingredients of Guanxinning Injection treating cardiovascular diseases by computer simulation. Methods Danshensu, salvianolic acid B, protocatechuic aldehyde, rosmarinic acid, tanshinone ⅡA, lithospermic acid, ferulic acid, senkyuno lide I, ligustrazine, butylphthalide, and ligustilide from Guanxinning Injection were used to predict and screen the targets by reverse molecular docking technology, and were used to study pharmacological mechanism of main ingredients of Guanxinning Injection treating cardiovascular diseases relying on protein-protein interaction network, GO biological processes enrichment, and KEGG signaling pathways enrichment. Results There were total 11 active ingredients acting INS, Akt1, TNF, MAPK1, ESR1, F2, SERPINE1, and 142 cardiovascular diseases related targets in Guanxinning Injection. These targets were mainly involved in steroid hormone mediated signaling pathway, glutathione metabolic process, positive regulation of smooth muscle cell proliferation and other biological processes, and regulation of coagulation, inflammation and immune, endocrine, and 20 relevant pathways. Conclusion Guanxinning Injection participated in the treatment of the cardiovascular diseases by anti-inflammatory, anti-oxidant, anticoagulation, promoting fibrinolysis, regulating hormones, and maintaining cardiovascular homeostasis.