TY - JOUR
T1 - Identification of active compounds of traditional chinese medicine derived from maxing shigan decoction for COVID-19 treatment
T2 - a meta-analysis and in silico study
AU - Guo, Xiaodan
AU - Lin, Yihua
AU - He, Fengming
AU - Jin, Ying
AU - Chen, Simian
AU - Li, Ting
AU - Wu, Caisheng
AU - Zhang, Lin
AU - Chen, Xueqin
N1 - Publisher Copyright:
© 2023 Informa UK Limited, trading as Taylor & Francis Group.
PY - 2023
Y1 - 2023
N2 - Background: 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.
AB - Background: 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.
KW - COVID-19
KW - maxing shigan decoction
KW - Meta-analysis
KW - molecular simulation
KW - network pharmacology
UR - http://www.scopus.com/inward/record.url?scp=85165650883&partnerID=8YFLogxK
U2 - 10.1080/14787210.2023.2238899
DO - 10.1080/14787210.2023.2238899
M3 - Review Article
C2 - 37481738
AN - SCOPUS:85165650883
SN - 1478-7210
VL - 21
SP - 871
EP - 889
JO - Expert Review of Anti-Infective Therapy
JF - Expert Review of Anti-Infective Therapy
IS - 8
ER -
