基于分子连接性指数的高频抗新型冠状病毒肺炎中药物质基础研究  

Material basis of high frequency Chinese medicine for anti-COVID-19 based on molecular connectivity index

作　　者：吴月峰 朱志飞 陈定芳 刘有志[1,2,3,4] 袁筱 樊启猛 孟蕾 范习之[1] 周晋[1,2,3,4] 贺福元[1,2,3,4] WU Yue-feng;ZHU Zhi-fei;CHEN Ding-fang;LIU You-zhi;YUAN Xiao;FANQi-meng;MENG-Lei;FAN Xi-zhi;ZHOU-Jin;HE Fu-yuan(College of Pharmacy,Hunan University of Chinese Medicine,Changsha 410208;Hunan Key Laboratory of Druggability and Preparation Modification of Traditional Chinese Medicine,Changsha 410208;Laboratory of Supramolecular Mechanism and Mathematic-Physics Characterization for Chinese Materia Medica,Hunan University of Chinese Medicine,Changsha 410208;Property and Pharmacodynamic Key Laboratory of TMC,State Adminstration of Chinese Medicine,Changsha 410208)

机构地区：[1]湖南中医药大学药学院,长沙410208 [2]中药成药性与制剂制备湖南省重点实验室,长沙410208 [3]中医药超分子机理与数理特征化实验室,长沙410208 [4]中药药性与药效国家中医药管理局重点实验室,长沙410208

出　　处：《中南药学》2022年第7期1659-1669,共11页Central South Pharmacy

基　　金：国家自然科学基金项目(No.81903759);湖南省教育厅科学研究项目(No.21A0256,No.20C1408);湖南省自然科学基金青年项目(No.2021JJ40398);长沙市科学技术局项目(No.kq2004059,No.kq2014085);湖南省研究生科研创新项目(No.2020CX37)。

摘　　要：目的基于分子连接性指数(MCI)探讨临床高频使用的治疗新型冠状病毒肺炎(COVID-19)中药的物质基础。方法利用中药系统药理学数据库与分析平台(TCMSP)建立高频抗COVID-19中药化学成分数据库,将成分分为9类,分析成分信息,统计成分出现频次。计算各成分(群)0~8阶平均MCI。根据夹角余弦法计算成分(群)MCI相似度。计算12味抗COVID-19中药0~8阶物芯指数(CI),对12味中药的CI值进行聚类分析。结果将豆甾醇3-O-β-D-吡喃葡萄糖苷、β-桉叶醇、β-daucosterol等86个高相似度的成分作为潜在的抗COVID-19药效成分。成分群与总成分之间的相似度在0.685~1.000;根据CI值,12味中药可以很好的分为4组。结论初步推测高频抗COVID-19中药的有效成分以有机酸、萜类、糖及苷类和黄酮为主;通过CI进一步分析各组高频中药的配伍规律,可以提炼出“厚朴-苦杏仁-麻黄-生姜-陈皮”复方、“草果-葶苈子-广藿香”复方、“赤芍-甘草-苍术”复方治疗COVID-19。这为治疗COVID-19的药物筛选提供了参考依据。Objective To determine the material basis of traditional Chinese medicine with high frequency for COVID-19 based on molecular connectivity index(MCI).Methods Traditional Chinese medicine database and analysis platform(TCMSP)were used to establish the chemical composition database of traditional Chinese medicine against COVID-19 with high frequency.The components were divided into 9 categories,and the frequency was analyzed.The average MCI of each component(group)in 0~8 order was calculated.MCI similarity of component(group)was calculated according to the angle chord method.The core index(CI)at 0~8 order of the 12 herbs was calculated,and the CI values of 12 herbs were clustered.Results Totally 86 components with high similarity,such as stigmasterol 3-O-β-D-glucopyranoside,β-eudesmol,andβ-daucosterol were used for COVID-19.The similarity between component groups and total components was 0.685~1.000.According to cluster analysis of CI values,the 12 herbs were well divided into 4 groups.Conclusion Effective components in high-frequency Chinese medicines for COVID-19 mainly include organic acids,terpenoids,sugars,glycosides and flavonoids.The potentials of decoctions for COVID-19 are found by analyzing the CI values of high frequency Chinese medicine in each group,such as decoction of Magnoliae Officinalis Cortex,Armeniacae Semen Amarum,Ephedrae Herba,Zingiberis Rhizoma Recens and Citri Reticulatae Pericarpium,decoction of Tsaoko Fructus,Descurainiae Semen Lepidii Semen and Pogostemonis Herba,and decoction of Paeoniae Radix Rubra,Glycyrrhizae Radix Et Rhizoma and Atractylodis Rhizoma.This study provides a reference for drug screening against COVID-19.

关 键 词：新型冠状病毒肺炎 高频 中药 物质基础 分子连接性指数 物芯指数 

分 类 号：R285[医药卫生—中药学]