基于网络药理学-分子对接探究三黄地榆油治疗烧烫伤的作用机制研究  

Study on the Mechanism of Sanhuangdiyu Oil in the Treatment of Burn and Scald Based on Network Pharmacology Molecular Docking

作　　者：果秋婷[1] 张小飞[2] 边敏琦 袁秋慧 Guo Qiuting;Zhang Xiaofei;Bian Minqi;Yuan Qiuhui(Xianyang Vocational Technical College,Shaanxi Xianyang 712000,China;Shaanxi University of Chinese Medicine,Shaanxi Provincial Key Laboratory of Traditional Chinese Medicine and New Drug Research;Jiangsu Chia Tai Fenghai Pharmaceutical Co.Ltd.)

机构地区：[1]咸阳职业技术学院医学院,陕西咸阳712000 [2]陕西中医药大学陕西省中药基础与新药研究重点实验室 [3]江苏正大丰海制药有限公司

出　　处：《中国药师》2021年第1期46-53,共8页China Pharmacist

基　　金：陕西省教育厅项目(编号:18JK1211);陕西省科技厅项目(编号:2019SF-310);陕西省中管局项目(编号:JCP056)。

摘　　要：目的:通过网络药理学方法探讨三黄地榆油治疗烧烫伤的作用机制。方法:从中药系统药理学分析平台(TCMSP)中以口服利用度(OB)≥30%,类药性(DL)≥0.18,Alog P≤5作为化合物分子的筛选条件寻找与三黄地榆油中五味中药相关的所有化学成分和作用靶点,构建化合物靶点相互作用网络图;通过在线人类孟德尔遗传数据库(OMIM)数据库、PharmGkb数据库筛选烧烫伤相关的靶点,进而构建疾病与靶点关系网络图;应用R语言Cluster Profiler包对靶点进行基因本体(GO)及京都基因与基因组百科全书(KEGG)通路富集分析,并采用Discovery Studio 4.0软件进行分子对接,并进行生物活性验证。结果:筛选出三黄地榆油5个药物、80个化合物节点和236个靶点节点;通过度、介度中心度、接近中心度等网络拓扑特征评价筛选出与三黄地榆油在烧烫伤方面GO分析共包含803条富集结果。利用KEGG数据库对入选靶标进行相关通路富集,筛选出46条通路在烧烫伤方面具有作用,分子对接结果表明二氢黄芩素、卡文定碱、黄柏苷、儿茶素分别对"成分-疾病-靶点网络"中自由度排名前4个靶点PTGS2、NOS2、PPARG、IL-6分别具有较好的亲和力。结论:通过网络药理学证实了三黄地榆油多成分、多靶点、整体调节的作用特点,预测了三黄地榆油治疗烧烫伤的主要可能具有的作用机制,为其活性成分研究和实验研究提供理论依据。Objective: To explore the mechanism of Sanhuangdiyu oil in the treatment of burn and scald by the method of network pharmacology. Methods: From the traditional Chinese medicine system pharmacology analysis platform( TCMSP),the oral availability( OB) ≥ 30% and the drug-like drug( DL) ≥0.18 Alog P≤5 were used as the screening conditions of compound molecules to research all the chemical components and action targets related to the five herbs in Sanhuangdiyu oil,and construct the compound target interaction network map. The targets related to burn and scald were screened by OMIM database and PharmGkb database,and then the network diagram of the relationship between disease and targets was constructed. GO analysis and KEGG pathway enrichment analysis of the targets were carried out by using R language Cluster Profiler package,and molecular docking was carried out by Discovery Studio 4.0 software to verify the biological activity. Results: Totally 5 drugs,80 compound nodes and 236 target nodes of Sanhuangdiyu oil were screened out,and a total of 803 enrichment results were screened by the evaluation of network topological characteristics,such as degree,degree centrality,proximity centrality and so on. GO analysis of Sanhuangdiyu oil contained 803 enrichment results on burn and scald. The selected targets were enriched by related pathways using KEGG database,and 46 pathways were selected out to play a role in burn and scald. The results of molecular docking showed that dihydrobaicalein,carvendine,phellodendron and catechin had good affinity for PTGS2,NOS2,PPARG and IL-6 as the top four targets in component-disease-target network. Conclusion: The characteristics of multi-component,multi-target and overall regulation of Sanhuangdiyu oil are confirmed by network pharmacology,and the main possible mechanism of Sanhuangdiyu oil in the treatment of burn and scald is predicted,which provide theoretical basis for the study of its active components and experimental research.

关 键 词：网络药理学 三黄地榆油 烧烫伤 分子对接 

分 类 号：R285.5[医药卫生—中药学]