| Objective To study the molecular mechanism of Huanglian (Coptis chinensis Franch) in prevention and treatment of hepatitis B and non-alcoholic fat liver disease based on molecular docking analysis and network pharmacology technology,and to provide a reference for clinical application. Methods Based on Traditional Chinese Medicine Systems Pharmacology (TCMSP) database,effective chemical composition of Huanglian were retrieved.Rat acute toxicity,AMES toxicity and Carcinogens of effective chemical composition were predicted by admet SAR.Retrieval of therapeutic targets of effective chemical composition based on CTD, TCMSP,Drug Bank and Uniprot.The potential targets were analyzed by DAVID and use Rstudio ggplot2 software to establish network model.Docking of effective chemical composition and rheumatoid targets base on sybyl. Results Eight effective chemical composition of Huanglian.Toxicity prediction shows high safety of Huanglian.Collection of 84 potential targets and 83 metabolic pathways.Including access hepatitis B(P-value=3.5E-19) and non-alcoholic fatty liver disease (P-Value=9.9E-8). Moupinamide,palmatine, (R)-canadine and quercetin play an important role in hepatitis B and non-alcoholic fatty liver disease.MAPK1 and MAPK3 were the key target proteins in the treatment of hepatitis B and non-alcoholic fatty liver disease.Moupinamide activity was best associated with the formation of 16 hydrogen bonds and 63 amino acid sites with 7 key target proteins. Conclusion The active ingredients and molecular mechanism of non-alcoholic fatty liver disease and Hepatitis B with Huanglian,it provides a theoretical basis for the clinical application of active ingredients in Huanglian. |
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