网络药理学探究败酱草治疗溃疡性结肠炎机制  

Study on mechanism of Patrinia treatment of ulcerative colitis based on network pharmacology

作　　者：聂承冬 温静[1,2] 周婉梅 徐蓓蕾 杨波[1,2] 侯兵乔 王淇漩[1,2] 阎新佳 NIE Cheng-dong;WEN Jing;ZHOU Wan-mei;XU Bei-lei;YANG Bo;HOU Bing-qiao;WANG Qi-xuan;YAN Xin-jia(College of Pharmacy,Harbin University of Commerce,Harbin 150076,China;Heilongjiang Provincial Key Laboratory of Drug Prevention and Treatment for Senile Diseases,Harbin 150076,China)

机构地区：[1]哈尔滨商业大学药学院,哈尔滨150076 [2]黑龙江省预防与治疗老年病药物研究重点实验室,哈尔滨150076

出　　处：《哈尔滨商业大学学报（自然科学版）》2021年第4期387-396,共10页Journal of Harbin University of Commerce：Natural Sciences Edition

基　　金：黑龙江省普通本科高等学校青年创新人才培养计划(UNPYSCT-2017201);2020年度省自然科学基金优秀青年项目(YQ2020H023);2020年度省高等教育教学改革研究一般项目(SJGY20200350);哈尔滨商业大学研究生科研创新项目(YJSCX2020-685HSD).

摘　　要：通过网络药理学分析和分子对接来探讨败酱草治疗(ulcerative colitis,UC)可能的分子作用机制.通过数据库得到溃疡性结肠炎相关靶点和败酱草主要成分,基于已有数据库文本挖掘和常见成分靶点预测工具获取成分靶点,进行一系列对比.对主要靶点进行GO及KEGG分析,得到核心靶点;对核心靶点进行分子对接.败酱草40种化学成分通过STAT3、TNF、IL6、IL1B和IL10等共18个关键靶点起到活性作用,通过炎症性肠病信号通路等信号通路发挥疗效;分子对接模拟实验结果表明结合活性良好,可能主要以氢键作用,疏水作用,盐桥作用等形式结合.通过网络药理学和分子对接来揭示败酱草治疗该病可能的分子作用机制,也为不同科研用途使用不同靶点来源工具作出参考和借鉴.This paper explored the possible molecular mechanism of action of ulcerative colitis(UC)through network pharmacology and molecular docking.The main constituents of Patrinia and ulcerative colitis(UC)related targets were obtained through database.Compounds targets were obtained based on existing database text mining and common component target prediction tools,and a series of comparisons were made.The network of compounds-Target-Pathway was constructed through Cytoscpe software.The target was verified by KEGG and GO.Hubcompounds-hub targets analysis results were analyzed by molecular docking.It was found that there were a total of 40 major components of Patrinia,which may act on a total of 18 key targets(STAT3,TNF,IL6,IL1B and IL10).It exerted therapeutic effects through the inflammatory bowel disease signaling pathway,etc;molecular docking simulation showed preliminary that its binding activity was very good.It may be combined mainly in the form of hydrogen bonding,hydrophobic interaction,salt bridge interaction,etc.This paper revealed the possible molecular mechanism of Patrinia in the treatment of ulcerative colitis through network pharmacology and molecular docking.Moreover,it maked reference for the use of different target source tools for different scientific research purposes.

关 键 词：败酱草 溃疡性结肠炎 网络药理学 分子对接 IL4 IL10 

分 类 号：R285.5[医药卫生—中药学]