Identification of active compounds of traditional chinese medicine derived from maxing shigan decoction for COVID-19 treatment: a meta-analysis and in silico study

ABSTRACTBackground Coronavirus 2019 (COVID-19) poses a serious threat to human health. In China, traditional Chinese medicine (TCM), mainly based on the Maxing Shigan decoction (MXSGD), is used in conjunction with western medicine to treat COVID-19.Research design and methods We conducted a network meta-analysis to investigate whether MXSGD-related TCM combined with western medicine is more effective in treating COVID-19 compared to western medicine alone. Additionally, using network pharmacology, cross-docking, and molecular dynamics (MD) simulation to explore the potential active compounds and possible targets underlying the therapeutic effects of MXSGD-related TCM.Results MXSGD-related TCM combined with western medicine was better for treating COVID-19 compared to western medicine alone. Network pharmacological analysis identified 43 shared ingredients in the MXSGD-related TCM prescriptions and 599 common target genes. Cross-docking of the 43 compounds with 154 proteins that matched these genes led to the identification of 60 proteins. Pathway profiling revealed that the active ingredients participated in multiple signaling pathways that contribute to their efficacy. Molecular docking and MD simulation demonstrated that MOL007214, the most promising molecule, could stably bind to the active site of SARS-CoV-2 3CLpro.Conclusion This study demonstrates the important role of MXSGD-related TCM in the treatment of COVID-19.KEYWORDS: Meta-analysismaxing shigan decoctionCOVID-19network pharmacologymolecular simulation Declaration of interestThe authors have no relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.Reviewer disclosuresPeer reviewers on this manuscript have no relevant financial or other relationships to disclose.Committee approval statementI confirm the study has received approval from the ethics committee at the institution or practice at which the study was conducted and this is stated in the manuscript. If formal approval was not granted the reason for this should be explained in the manuscript.Supplementary materialSupplemental data for this article can be accessed online at https://doi.org/10.1080/14787210.2023.2238899Additional informationFundingSupport for this paper was provided by the Fujian Province Science and Technology Project (2020Y0013), Ministry of Science and Technology of the People’s Republic of China, National Natural Science Foundation of China (82141215, 82173779, U1903119) and the Xiamen Municipal Bureau of Science and Technology Planning Project (3502Z2021YJ11).