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基于网络药理学和分子对接研究鸡血藤抗骨质疏松的药效物质及作用机制
引用本文:吕经纬,李春楠,李光,张楠茜,张凯月,边学峰,张辉,孙佳明. 基于网络药理学和分子对接研究鸡血藤抗骨质疏松的药效物质及作用机制[J]. 食品工业科技, 2022, 43(4): 350-357. DOI: 10.13386/j.issn1002-0306.2021010119
作者姓名:吕经纬  李春楠  李光  张楠茜  张凯月  边学峰  张辉  孙佳明
作者单位:1.长春中医药大学吉林省人参科学研究院,吉林长春 1301172.长春中医药大学医药信息学院,吉林长春 130117
基金项目:国家自然科学基金面上项目(82074127);吉林中医药管理局科技项目资助课题(2020195)。
摘    要:目的:探讨中草药鸡血藤抗骨质疏松的药效物质及作用机制.方法:通过TCMSP数据库筛选化合物,应用PharmMapper数据库获得靶标,通过Cytoscape 3.7.2软件对化合物-靶点网络进行ClueGo注释和KEGG富集分析,确定鸡血藤抗骨质疏松作用的关键通路,并通过CytoNCA插件计算节点的介数、接近中心性和子...

关 键 词:鸡血藤  骨质疏松症  网络药理学  分子对接  物质基础
收稿时间:2021-01-18

Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking
LV Jingwei,LI Chunnan,LI Guang,ZHANG Nanxi,ZHANG Kaiyue,BIAN Xuefeng,ZHANG Hui,SUN Jiaming. Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking[J]. Science and Technology of Food Industry, 2022, 43(4): 350-357. DOI: 10.13386/j.issn1002-0306.2021010119
Authors:LV Jingwei  LI Chunnan  LI Guang  ZHANG Nanxi  ZHANG Kaiyue  BIAN Xuefeng  ZHANG Hui  SUN Jiaming
Affiliation:1.Jilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, China2.School of Medical Information, Changchun University of Chinese Medicine, Changchun 130117, China
Abstract:Objective: To investigate the anti-osteoporotic substances and mechanism of action of the Chinese herbal medicine Spatholobi Caulis. Methods: The active ingredients were acquired with TCMSP, and the targets were obtained with PharmMapper. The common targets were used for the construction of an “ingredient-target” network by Cytoscape 3.7.2, ClueGo and KEGG enrichment analysis were carried out to determine the key pathway of the anti-osteoporosis effect of Spatholobi Caulis. The betweenness, closeness and subnetwork centrality of the nodes were calculated by the CytoNCA. The first 10% nodes of the three indicators were overlaid to screen the key targets for molecular docking analysis. Results: Fourteen active ingredients of Spatholobi Caulis were screened out, involving 221 osteoporotic targets. Its biological target network (456 nodes, 5723 edges) and KEGG pathway network (124 nodes, 365 edges) were obtained by using ClueGo. Two key proteins, SRC and CTSK, were comprehensively screened out by combining the three indicators of the CytoNCA. The results of molecular docking showed that the average binding energy of components JXT-13 and JXT-06 of Spatholobi Caulis to SRC and CTSK were ?6.32 and ?5.47 kcal/mol, respectively. This result was similar to the original ligand with stable conformation and strong binding energy in protein. Conclusion: The two active components of Spatholobi Caulis play an anti-osteoporosis role by inhibiting SRC and CTSK proteins. Therefore, elucidating the mechanism of action of Chinese herbal medicine by identifying components or targets is an effective and comprehensive strategy.
Keywords:Spatholobi Caulis  osteoporosis  network pharmacology  molecular docking  material basis
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