基于数据整合研究及药靶虚拟探讨陈国忠治疗慢性萎缩性胃炎组方规律和作用机制  

Explore the Prescription Law and Mechanism of Chen Guozhong in the Treatment of Chronic Atrophic Gastritis Based on Data Integration Research and Virtual Drug Target

作　　者：秦百君 陈月桥[2] 宫文浩 杨昕 黄梦遥 陈小霞 陈国忠[2] QIN Baijun;CHEN Yueqiao;GONG Wenhao;YANG Xin;HUANG Mengyao;CHEN Xiaoxia;CHEN Guozhong(Guangxi University of Chinese medicine,Nanning 530001 Guangxi,China;First Affiliated Hospital in Guangxi University of Chinese medicine,Nanning 530023 Guangxi,China)

机构地区：[1]广西中医药大学,广西南宁530001 [2]广西中医药大学第一附属医院,广西南宁530023

出　　处：《中药新药与临床药理》2022年第2期201-210,共10页Traditional Chinese Drug Research and Clinical Pharmacology

基　　金：广西自然科学基金面上项目(2019JJA140220);广西科技计划项目(2018GXNSFGA281002、桂科攻1598011-7、桂科AA17202036);2020年度广西研究生教育创新计划资助项目(YCBXJ2021010)。

摘　　要：目的基于数据整合研究(处方挖掘、网络药理学、分子对接及动力学模拟)探讨陈国忠治疗慢性萎缩性胃炎(chronic atrophic gastritis,CAG)组方规律、作用靶点和潜在机制。方法基于门诊电子病历系统建立"慢性萎缩性胃炎处方用药"数据库,以频数统计、关联分析、系统聚类探讨处方核心药团和聚类新方;网络药理学分析构建药物-成分-靶点网络图,对核心基因富集分析;分子对接及动力学模拟验证核心药靶结合的稳定性。结果纳入129张处方,162味中药,用药寒温并用、辛开苦降,多入肺脾胃经;核心药团为黄芩、半夏、甘草,聚类为类小柴胡汤等5种新方。核心药团共98个活性成分,作用的54个主要靶点富集到脂多糖反应、PI3K-Akt等1 904个生物过程与319条信号通路。核心药团主要成分槲皮素、黄芩素、豆甾醇与关键靶点PTGS2经分子对接及动力学分析显示均稳定结合。结论陈国忠治疗慢性萎缩性胃炎用药辛苦、寒温并举,善用黄芩、半夏、甘草与柴胡等组成类小柴胡汤,治疗少阳阳明不利证;并拟三白汤诸方健脾温阳降逆、行气利湿除痞。核心药团主要成分与PTGS2等关键靶点稳定结合,多途径协同调控胃黏膜增殖、凋亡等相关通路发挥治疗作用。Objective Based on data integration research(prescription mining, network pharmacology, molecular docking and dynamic simulation)to explore the prescription law, action target and potential mechanism of Chen Guozhong in the treatment of chronic atrophic gastritis(CAG). Methods The electronic medical record system was used to establish database of “prescription drugs for CAG”. The core drug combination and new prescriptions were discussed by frequency statistics,correlation analysis and systematic clustering. Network pharmacology analysis was applied to construct the drug-component-target network diagram and enrichment maps. The stability of the binding between core drug and target was verified by molecular docking and dynamics simulation. Results 129 prescriptions and 162 drugs were included,which were used in combination with frigotherapy and pyretotherapy,acrid-opening and bitter-downbearing,and mostly entered to lung,spleen,and stomach meridian. The core drug is Scutellaria baicalensis, Pinellia ternate and licorice, which were clustered into five new prescriptions such as Xiaochaihu decoction associated prescriptions, etc. There are 98 active components in core drug combination. 54 targets are enriched to obtain 1 904 biological processes and 319 signal pathways,including lipopolysaccharide reaction and PI3 K-Akt. The results of molecular docking and dynamics simulation showed that the main components of the core drug combination,such as quercetin,baicalein and stigmasterol stably bound to PTGS2,respectively. Conclusion The combinations of the pungent and the bitter drugs,the cold and the warm drugs were usually used to treat CAG by Chen Guozhong. He frequently makes good use of Xiaochaihu decoction associated prescriptions,which composed of Scutellaria baicalensis,Pinellia ternate,licorice and Bupleuru in the treatment of the syndrome involving both Shaoyang and Yangming. The treatment is supplemented with Sanbai decoction to strengthen the spleen, warm yang,reduce inversion,promote qi,diuresis and elimi

关 键 词：处方数据挖掘 网络药理学 药靶模拟 分子对接 慢性萎缩性胃炎 陈国忠 名医经验 类小柴胡汤 三白汤 PTGS2 胃黏膜增殖 凋亡通路 

分 类 号：R285.5[医药卫生—中药学]