Potential pharmacological mechanisms of digallate in the treatment of enteritis based on network pharmacology and molecular docking

Background:In order to investigate the possible pharmacological mechanism of digallate in Galla Chinensis for treating enteritis,providing reference for the search and exploration of effective drugs for treating enteritis.Method:Traditional Chinese Medicines Systems Pharmacology Database and Analysis Platform,PharmMapper,DisGeNET,DrugBank,and GeneCards databases were used to obtain drug and disease-related target information.Gene ontology functional annotation and Kyoto Encyclopedia of Genes and Genomes pathway enrichment were performed,and the main therapeutic pathways and targets were identified by combining protein-protein interaction networks and cytoHubba plug-in.Molecular docking was used to validate the results.Result:297 drug related targets,2436 disease related targets,and 66 target points related to digallate were predicted to be associated with enteritis.10 related signal pathways and 10 key genes were identified.Conclusion:Digallate may be utilized to treat enteritis by acting on similar pathways,such those related to pathways in cancer,lipid and atherosclerosis,proteoglycans in cancer,Rap1 signaling pathway,PI3K-Akt signaling pathway and other targets such as IGF1,EGFR,SRC,IGF1R,PPARG.

Molecular mechanism of azvudine in the treatment of COVID-19 based on network pharmacology and molecular docking

Azvudine(FNC)is a nucleotide inhibitor with a wide antiviral drug.Azvudine was available for the treatment of HIV and corona virus disease(COVID-19)in 2019,but its efficacy and mechanism of action for the treatment of COVID-19 have not been evaluated.PharmMapper was used to predict 287 potentially relevant targets,and the OMIM and GeneCards databases yielded 2468 potential related targets.COVID-19 is linked to 72 FNC-related targets.Using gene ontology(GO)functional annotation and kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment,binding protein-protein interaction(PPI)networks and cytoHubba plug-ins,10 relevant signaling pathways(Lipid and atherosclerosis,Pathways in cancer,Coronavirus disease COVID-19,T cell receptor signaling pathway,and so on.)and 10 hub genes were identified.FNC was shown to interact with MMP9,ALB,AKT1,EGFR,HRAS,MAPK14,MAPK8,PPARG,RHOA and NOS3 via molecular docking.This work investigated the key routes and targets of FNC in the treatment of COVID-19,as well as the possible anti-COVID-19 and anti-tumor targets and related signaling pathways of FNC,which provided references for us to locate and explore effective COVID-19 medications.