Prediction of Molecular Mechanism of Shengjie Tongyu Decoction in the Treatment of Chronic Heart Failure Based on Network Pharmacology and Molecular Docking Technology
SUN Zi-yi1, HUANG Li2, LIAO Jiang-quan2, CUI Gang2, SHI Zai-xiang2, WANG Zi-han1, TAO Shi-yi1, LI Chun-yan2*
1. Beijing University of Traditional Chinese Medicine, Beijing 100029, China; 2. China-Japan Friendship Hospital, Beijing 100029, China
Abstract：OBJECTIVE To explore the potential molecular mechanism of Shengjie Tongyu decoction in the treatment of chronic heart failure (CHF) by network pharmacology combined with molecular docking technique. METHODS The effective chemical constituents and their corresponding targets of Shengjie Tongyu decoction were screened from TCMSP database and DrugBank database. The related targets of chronic heart failure were screened by GeneCard, OMIM, TTD and DisGeNet databases. The "active components-targets-disease network" was constructed by Cytoscape3.7.2 software. The protein interaction network of candidate targets was constructed by STRING database, and the protein interaction network was clustered by MEODE software. The core modules obtained by clustering were enriched by GO and KEGG. Finally, the key targets and active components were verified by molecular docking with AutoDockVina software. RESULTS Seventy-five active components and 109 genes were screened out as the potential active components and potential targets of Shengjie Tongyu decoction in the treatment of CHF; the main active components were quercetin, luteolin, kaempferol, anhydroicaritin, isorhamnetin, formononetin and other flavonoids; IL-6, MAPK1, MAPK8, AKT1, VEGFA, JUN were the core targets. Molecular docking showed that the key components were well docked with the target,;GO enrichment analysis showed that Shengjie Tongyu decoction could play a role by participating in many biological pathways, including angiogenesis, regulation of endothelial cell proliferation, binding of cytokine receptors, negative regulation of apoptosis signal pathway, regulation of nitric oxide synthase activity and active oxygen metabolism. The key pathways are mainly concentrated in Toll-like receptor signal pathway, Nod-like receptor signal pathway, MAPK signal pathway, mTOR signal pathway, jak-STAT signal pathway, VEGF signal pathway and so on. CONCLUSION This study reveals that Shengjie Tongyu decoction in the treatment of chronic heart failure may be related to its regulation of immune inflammatory response, cell proliferation and apoptosis, angiogenesis and oxidative stress and other biological processes. it provides a theoretical basis and research direction for further study of its mechanism.
孙梓宜, 黄力, 廖江铨, 崔刚, 史载祥, 王子涵, 陶诗怡, 李春岩. 基于网络药理学和分子对接技术预测升解通瘀汤治疗慢性心衰的分子机制[J]. 中国药学杂志, 2021, 56(18): 1486-1495.
SUN Zi-yi, HUANG Li, LIAO Jiang-quan, CUI Gang, SHI Zai-xiang, WANG Zi-han, TAO Shi-yi, LI Chun-yan. Prediction of Molecular Mechanism of Shengjie Tongyu Decoction in the Treatment of Chronic Heart Failure Based on Network Pharmacology and Molecular Docking Technology. Chinese Pharmaceutical Journal, 2021, 56(18): 1486-1495.
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2021, Vol. 56 
