首页|基于网络药理学与分子对接的当归黄芪超滤物改善冠状动脉微血管疾病作用机制

基于网络药理学与分子对接的当归黄芪超滤物改善冠状动脉微血管疾病作用机制

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  • 国家科技期刊平台
  • NETL
  • NSTL
  • 万方数据
  • 维普
为了探讨当归黄芪超滤物改善冠状动脉微血管疾病的作用机制，利用网络药理学与分子对接检索TCMSP、UniProt 数据库筛选当归黄芪超滤物活性成分和作用靶点;通过 Dis-GeNET等数据库得到疾病靶点;利用 Venny2。1。0 获取交集靶点;使用 STRING数据库构建蛋白-蛋白相互作用(Protein-Protein Interaction，PPI)网络;Metascape 平台进行 GO 功能和KEGG通路富集分析，PyMOL对活性成分和关键靶点做分子对接验证。筛选出 1 185 个药物作用靶点，2 307 个疾病靶点，217 个交集靶点;获得β-谷甾醇、槲皮素、黄芪甲苷等 22 个活性成分，得到NLRP3、IL1β、CASP1 等 61 个关键靶点;KEGG分析获得了 272 条信号通路，包括NOD样受体通路、NF-kappa B通路等。分子对接的最小结合能均<-5。0 kJ·mol-1，表明相互对接良好。初步预测了当归黄芪超滤物改善冠状动脉微血管疾病的核心靶点和信号通路，并进行了分子对接验证，为进一步体内外实验提供了思路。
The acting mechanism of Radix Angelica Sinensis and Astragalus membranaceus extract in improving coronary microvascular disease based on network pharmacology and molecular docking technology
To explore the acting mechanism of Radix Angelica Sinensis and Astragalus mong-holicus extract(RAS-AM)in improving coronary artery microvascular diseases,TCMSP and UniProt databases were searched by network pharmacology and molecular docking to screen the active components and targets of RAS-AM,the targets of disease were obtained through the DisGeNET database,Venny2.1.0 was used to obtain the intersecting targets,and the protein-protein interaction(PPI)network was constructed by using the STRING database.Then,the GO function and KEGG pathway enrichment analysis were performed by using the Metascape platform,and the molecular docking verification of active ingredients and key tar-gets were performed by using the PyMOL.1 185 drug targets,2 307 disease targets,and 217 intersection targets were screened.22 active ingredients(such asβ-sitosterol,quercetin and astragaloside IV)were obtained,and 61 key targets(such as NLRP3,IL1βand CASP1)were obtained.A total of 272 signaling pathways were obtained by the KEGG analysis,including NOD-like receptor pathway,NF-kappa B pathway and so on.The minimum binding energy of the molecular docking was all less than-5.0 kJ·mol-1,indicating that they were well docked with each other.The core targets and signaling pathways of RAS-AM to improve cor-onary microvascular diseases were preliminarily predicted,and the molecular docking verifica-tion was carried out,which provided ideas for further in vitro and in vivo experiments.

network pharmacologymolecular dockingRadix Angelica Sinensis and Astraga-lus mongholicus extractcoronary microvascular diseasespyroptosis

严春艳、蒋虎刚、王新强、刘凯、李应东、赵信科

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甘肃中医药大学 中西医结合学院,甘肃 兰州 730000

甘肃省中医药防治慢性疾病重点实验室,甘肃兰州 730000

甘肃中医药大学附属医院 心血管临床医学中心,甘肃 兰州 730099

网络药理学 分子对接 当归黄芪超滤物 冠状动脉微血管疾病 细胞焦亡

国家自然科学基金国家自然科学基金中医药传承与创新"百千万"人才工程(岐黄工程)青年岐黄学者基金国家中医药管理局"李应东全国名中医传承工作室"建设项目甘肃省科技重大专项计划项目2023年度甘肃省中医药科研课题甘肃省中医药防治重大疾病科研课题甘肃省教育科技创新项目教育揭榜挂帅基金甘肃省白银市科技计划项目甘肃中医药大学科学研究与创新基金甘肃中医药大学中西医结合学科 2021年度"双一流"科研重点项目甘肃中医药大学第三附属医院院级项目甘肃中医药大学附属医院科研及技术创新基金

8226086982360926国中医药人教函[2022]256号国中医药办人教函[2022]5号20ZD7FA002GZKP-2023-59GZKZD-2018-022021jyjbgs-032022-2-50Y2021 KCYB-5GSSYLXM-05-ZXYJ H-52022YK-11gzfy-2022-10

2024

陕西科技大学学报
陕西科技大学

陕西科技大学学报

北大核心
影响因子：0.418
ISSN：2096-398X
年,卷(期)：2024.42(1)
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