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Active constituents and mechanisms of Respiratory Detox Shot, a traditional chinese medicine prescription, for cOVID-19 control and prevention: Network-molecular docking-Lc–MS^E analysis

引用

Journal of Integrative Medicine 2020年第3期18卷 229-241页

作者： Zi-jia Zhang Wen-yong Wu Jin-jun Hou Lin-lin Zhang Fei-fei Li Lei Gao Xing-dong Wu Jing-ying Shi Rong Zhang Hua-li Long Min Lei Wan-ying Wu De-an Guo Kai-xian chen Lewis A.Hofmann Zhong-hua ci Shanghai Institute of Materia Medica Chinese Academy of SciencesShanghai 201203China University of chinese Academy of Sciences Beijing 100049China World Health Science Organization LeesburgVA 20176USA

Objective: Lung-toxin Dispelling Formula No. 1, referred to as Respiratory Detox Shot(RDS), was developed based on a classical prescription of traditional chinese medicine(TcM) and the theoretical understanding of herbal properties within TcM. Therapeutic benefits of using RDS for both disease control and prevention, in the effort to contain the coronavirus disease 2019(cOVID-19), have been shown. However,the biochemically active constituents of RDS and their mechanisms of action are still unclear. The goal of the present study is to clarify the material foundation and action mechanism of ***: To conduct an analysis of RDS, an integrative analytical platform was constructed, including target prediction, protein–protein interaction(PPI) network, and cluster analysis;further, the hub genes involved in the disease-related pathways were identified, and the their corresponding compounds were used for in vitro validation of molecular docking predictions. The presence of these validated compounds was also measured in samples of the RDS formula to quantify the abundance of the biochemically active constituents. In our network pharmacological study, a total of 26 bioinformatic programs and databases were used, and six networks, covering the entire Zang-fu viscera, were constructed to comprehensively analyze the intricate connections among the compounds-targets-disease pathways-meridians of ***: For all 1071 known chemical constituents of the nine ingredients in RDS, identified from established TcM databases, 157 passed drug-likeness screening and led to 339 predicted targets in the constituent–target network. Forty-two hub genes with core regulatory effects were extracted from the PPI network, and 134 compounds and 29 crucial disease pathways were implicated in the target–constitu ent–disease network. Twelve disease pathways attributed to the Lung–Large Intestine meridians, with six and five attributed to the Kidney–Urinary Bladder and Stomach–Spleen meridian

关键词： Lung-toxin Dispelling Formula No.1 cOVID-19 3c-like protease Network pharmacology Molecular docking Meridian tropism

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