基于网络药理学与分子对接预测川芎-赤芍药对治疗动脉粥样硬化的作用机制  

Predicting the Mechanism of Ligusticum Chuanxiong Hort-Paeoniae Lactiflora Pall Drug Pair in Treating Atherosclerosis Based on Network Pharmacology and Molecular Docking

作　　者：赵丽娟 曹文慧 翟率宇 韩立坤[2] 白海花[2] ZHAO Lijuan;CAO Wenhui;ZHAI Shuaiyu;HAN Likun;BAI Haihua(College of Life Sciences and Food Engineering,Inner Mongolia Minzu University,Tongliao 028043,China;Affiliated Hospital,Inner Mongolia Minzu University,Tongliao 028000,China)

机构地区：[1]内蒙古民族大学生命科学与食品学院,内蒙古通辽028043 [2]内蒙古民族大学附属医院,内蒙古通辽028000

出　　处：《内蒙古民族大学学报（自然科学版）》2024年第1期66-73,共8页Journal of Inner Mongolia Minzu University：Natural Sciences

基　　金：国家自然科学基金项目(81960166);内蒙古自治区个体化用药工程技术研究中心开放课题(MDK2019084,MDK2019089)。

摘　　要：心血管疾病是全球范围内死亡率最高的一种疾病,其主要病理基础是动脉粥样硬化。为了探讨川芎-赤芍药对治疗动脉粥样硬化的潜在作用机制,利用网络药理学平台,挖掘了川芎-赤芍的有效成分及靶点并筛选核心成分;查找了动脉粥样硬化的靶点,然后与药物靶点取交集筛选候选靶点;构建候选靶点的蛋白互作网络得到核心靶点;对候选靶点进行GO功能富集分析与KEGG信号通路富集分析。最后将核心成分和核心靶点进行分子对接。结果从川芎-赤芍药对中筛选到包括核心成分β-谷甾醇、黄芩素、豆甾醇和杨梅酮在内的35个活性成分,获得川芎-赤芍药对治疗动脉粥样硬化的包括核心靶点AKT1、TNF、VEGFA、TP53在内的候选靶点58个,核心成分和核心靶点间均具有较好的结合能力,候选靶点主要参与了对氧水平下降的反应、对细菌来源分子的反应、对激素的反应等生物学过程,富集在癌症信号通路、脂质和动脉粥样硬化信号通路、化学致癌-受体激活通路、流体剪切力与动脉粥样硬化通路等相关通路上,以协同的形式通过调节细胞生长发育、降低血脂水平和控制促炎介质的分泌等对动脉粥样硬化发挥治疗作用,为川芎-赤芍药对的临床应用提供理论基础。Cardiovascular disease is one of the highest mortality diseases in the world,and its main pathologi⁃cal basis is atherosclerosis.In order to explore the potential mechanism of Ligusticum chuanxiong Hort-Paeoniae lactiflora Pall drug pair in the treatment of atherosclerosis,the network pharmacology platforms were used to exca⁃vate the effective components and targets of Ligusticum chuanxiong Hort-Paeoniae lactiflora Pall drug pair and screen the core components;to identify atherosclerotic targets and then intermingle with drug targets to screen can⁃didate targets.The core target was obtained by constructing protein interaction network of candidate targets;GO functional enrichment analysis and KEGG signal pathway enrichment analysis were performed for candidate targets.Finally,the core components and core targets underwent molecular docking.The results showed that a total of 35 ac⁃tive ingredients of Ligusticum chuanxiong Hort-Paeoniae lactiflora Pall drug pair were screened,including the core componentsβ-sitosterol,baicalein,stigmasterol and Myricanone.A total of 58 candidate targets including core tar⁃gets AKT1,TNF,VEGFA and TP53 were obtained in the treatment of atherosclerosis by Ligusticum chuanxiong Hort-Paeoniae lactiflora Pall drug pair.Both core components and core targets had good binding ability.The candi⁃date targets mainly involved in biological processes such as the response to decreased oxygen levels,the response to molecule of bacterial origin,and the response to hormone.They were enriched in related pathways such as cancer,lipid and atherosclerosis,chemical carcinogenesis-receptor activation,fluid shear stress and atherosclerosis.They played a therapeutic role in atherosclerosis by regulating cell growth and development,reducing blood lipid levels and controlling the secretion of pro-inflammatory mediators in a synergistic manner,which provided a theoretical ba⁃sis for the clinical application of Ligusticum chuanxiong Hort-Paeoniae lactiflora Pall drug pair.

关 键 词：网络药理学 分子对接 川芎 赤芍 动脉粥样硬化 

分 类 号：R285[医药卫生—中药学]