基于网络药理学与分子对接探讨水陆二仙丹治疗糖尿病肾病的潜在分子机制

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Abstract Objective To explore the potential molecular mechanism of Shuilu Erxiandan in the treatment of diabetic nephropathy (DN) based on network pharmacology and molecular docking. Methods The active ingredients were obtained from traditional Chinese medicine systems pharmacology detabase and TCMID databases. Meanwhile, the literatures from January 2015 to September 2020 were collected from CNKI and Wanfang to obtain the component targets. The network diagram of “drug-active ingredient-target” was constructed by Cytoscape 3.7.2. DN targets were found based on GeneCards, TTD, OMIM and DRUGBANK; “drug-disease” target Venn plot was drawn by R packet; Cytoscape 3.7.2 combined with STRING was used for protein protein interaction analysis. GO and KEGG pathways were analyzed using Metascape combined with bioinformatics platform. Molecular docking was mainly conducted by Autodockvina combined with PyMol. Results A total of seven active components, including quercetin, kaemferol’ and lutein, were obtained from Siliu Erxiandan. A total of 1261 DN targets were obtained, and 70 intersection targets were obtained. GO and KEGG analysis showed that intersection targets were mainly involved in the regulation of lipopolysaccharide reaction, activation of oxygen metabolism, angiogenesis and other biological functions.They were enriched in AGE-RAGE, HIF-1, ErbB and other pathways. Molecular docking of quercetin with MAPK1, CCND1 and lutein with AKT1 and VEGFA showed good docking activity. Conclusion Shuulu Erxiandan mainly regulates the expression of AKT1, MAPK1, VEGFA and other related targets through quercetin and lutein, and then interferes with multiple pathways such as AGE-RAGE, HIF-1 and ERbB, and regulates multiple biological functions such as lipopolysaccharide reaction, activation of oxygen metabolism and angiogenesis, so as to play a role in the treatment of DN.

Key words： Network pharmacology Shuulu Erxiandan Diabetic nephropathy Molecular docking Mechanism

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	LI Yameng1 HOU Yawei1 XU Yukun2 LI Rui2

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LI Yameng1 HOU Yawei1 XU Yukun2 LI Rui2. Explore the potential molecular mechanism of Shuilu Erxiandan in the treatment of diabetic nephropathy based on network pharmacology and molecular docking[J]. 中国医药导报, 2021, 18(23): 22-28，46.

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https://www.yiyaodaobao.com.cn/EN/ OR https://www.yiyaodaobao.com.cn/EN/Y2021/V18/I23/22

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