中药调节DNA高甲基化用药规律的网络药理学及数据挖掘研究  

Medication Rules of Chinese Materia Medica for Regulating DNA Hypermethylation Based on Network Pharmacology and Data Mining

作　　者：郭宵飞 李智飘 李静静 张平[1] Guo Xiaofei;Li Zhipiao;Li Jingjing;Zhang Ping(Wangjing Hospital,China Academy of Chinese Medical Sciences,Beijing 100102,China.)

机构地区：[1]中国中医科学院望京医院,北京100102 [2]北京中医药大学,北京102400

出　　处：《中国中医急症》2022年第10期1693-1697,共5页Journal of Emergency in Traditional Chinese Medicine

基　　金：中国中医科学院科技创新工程(CI2021A05054);中国中医科学院科技创新工程(CI2021A01818);国家自然科学基金项目(82174415);中国中医科学院望京医院院级科研项目(WJYY2020-19)。

摘　　要：目的 探索中药干预DNA高甲基化的物质基础及用药规律。方法 首先,整合GeneCards、OMIM、GenCLip 3等数据库,从中获取可作用于DNA高甲基化的相关靶点,然后利用中药系统药理学数据库与分析平台(TCMSP)筛选出类药性≥0.18的靶点,并收集其相关化合物及中药,构建靶点-化合物、靶点-化合物-中药网络,分析靶点、化合物、中药之间的相关性。另外,匹配中药的性味归经等信息,分析用药规律。最后,将网络中核心靶点与化合物进行分子对接,以验证预测结果及进一步挖掘潜在的化合物靶点组合。结果 共得到189个可作用于DNA高甲基化的靶点,其中有35个靶点可匹配到候选化合物且类药性≥0.18,匹配到1 188个候选化合物,共408味中药。频数统计结果显示,干预DNA高甲基化的中药药味以苦、辛、甘为主,药性以温居多,主要归肝、肺二经。结论 本研究通过系统探讨中药干预DNA高甲基化的物质基础及用药规律,可为中药去甲基化的理论研究及临床应用提供新思路。Objective:To study the material basis and medication rule of Chinese medicine in interfering DNA hypermethylation. Methods:GeneCards,OMIM,GenCLip 3 and other databases were integrated to obtain targets acting on DNA hypermethylation. The Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)was used to obtain target-related compounds and TCM medicines with drug properties≥0.18,and the target-compound and target-compound-TCM networks were constructed. The correlation among target,compound and traditional Chinese medicine was analyzed. The law of drug use was analyzed by matching the information of sexual taste and meridian of Traditional Chinese medicine. The core targets in the network were docked with compounds to verify the predicted results and further explore the potential combination of compound targets.Results:A total of 189 DNA hypermethylation targets were obtained,of which 35 targets could be matched with candidate compounds. A total of 1 188 candidate compounds were collected,and 408 traditional Chinese medicines were obtained. The results of frequency statistics showed that the TCM drugs used to interfere with DNA hypermethylation were mainly bitter,bitter and sweet,while the medicine mainly belonged to the liver and lung channels. Conclusion:This study has systematically explored the material basis and medication rule of TCM intervention on DNA hypermethylation,which could provide new ideas for theoretical research and clinical application of TCM demethylation.

关 键 词：DNA 高甲基化 中药 网络药理学 用药规律 新药研发 

分 类 号：R285.5[医药卫生—中药学]