Objective: To analyze the potential active components and molecular mechanism of Ganlu Xiaodu MicroPill in the treatment of COVID-19 by network pharmacology and molecular docking. Methods: the active chemical constitu...Objective: To analyze the potential active components and molecular mechanism of Ganlu Xiaodu MicroPill in the treatment of COVID-19 by network pharmacology and molecular docking. Methods: the active chemical constituents and action targets of Ganlu Xiaodu MicroPill were searched by TCMSP and BATMAN-TCM platform, and the key targets were matched with the COVID-19 targets searched by CTD database. The core targets were selected and analyzed by GO and KEGG enrichment analysis by R software to predict the action mechanism of traditional Chinese medicine compound. The key component sets were docked with 3CLpro and ACE2. Results: 138 active components and 53 key targets were obtained. There are 1298 items in GO biological process, 59 items in cell composition, 62 items in molecular function, and 120 items enriched in KEGG pathway. Results: molecular docking showed that the affinity of 20 chemical components such as quercetin, luteolin and kaempferol with ACE2 and 3CLpro was higher than that of ribavirin and chloroquine. Conclusion: Ganlu Xiaodu MicroPill may regulate and interfere with SARS-CoV-2 infection through antivirus, inhibition of inflammatory factors and regulation of immunity, which fully reflects the therapeutic advantages of multi-components, multi-targets and multi-pathways of traditional Chinese medicine.展开更多
基金Major national science and technology projects-prevention and treatment of major infectious diseases such as AIDS and viral hepatitis(No.2018ZX10303502)National Nature Fund Youth Fund(No.81804063)+2 种基金China postdoctoral Science Foundation Program(No.2019M662500)China postdoctoral Science Foundation Program(No.2019M662500)Key Scientific Research Project of National Clinical Research Base of traditional Chinese Medicine of Henan Provincial Administration of traditional Chinese Medicine(No.2018JDZX1100)
文摘Objective: To analyze the potential active components and molecular mechanism of Ganlu Xiaodu MicroPill in the treatment of COVID-19 by network pharmacology and molecular docking. Methods: the active chemical constituents and action targets of Ganlu Xiaodu MicroPill were searched by TCMSP and BATMAN-TCM platform, and the key targets were matched with the COVID-19 targets searched by CTD database. The core targets were selected and analyzed by GO and KEGG enrichment analysis by R software to predict the action mechanism of traditional Chinese medicine compound. The key component sets were docked with 3CLpro and ACE2. Results: 138 active components and 53 key targets were obtained. There are 1298 items in GO biological process, 59 items in cell composition, 62 items in molecular function, and 120 items enriched in KEGG pathway. Results: molecular docking showed that the affinity of 20 chemical components such as quercetin, luteolin and kaempferol with ACE2 and 3CLpro was higher than that of ribavirin and chloroquine. Conclusion: Ganlu Xiaodu MicroPill may regulate and interfere with SARS-CoV-2 infection through antivirus, inhibition of inflammatory factors and regulation of immunity, which fully reflects the therapeutic advantages of multi-components, multi-targets and multi-pathways of traditional Chinese medicine.
