Study on the mechanism of Lu’an GuaPian tea in treating heart failure based on network pharmacology and molecular docking

Abstract

ABSTRACTObjective The study was to investigate the possible mechanism of Lu'an GuaPian tea in treating heart failure (HF) via network pharmacology and molecular docking.Method The target of Lu'an GuaPian tea were screened. The GeneCards, NCBI, and DisGeNET databases were searched for HF targets. The GO and KEGG pathway analysis were used to obtain the targets and pathways. Molecular docking was used to verify the most likely targets and flavonoids.Results The Venn diagram revealed that AKT1, TNF, SRC, EGFR, ESR1, PTGS2, MMP9, and KDR were the top 8 target genes. GO and KEGG analysis suggested that Lu'an GuaPian tea could treat HF through PI3K-Akt pathway. Molecular docking predicted that compounds 1 and 7 have the highest binding affinity.Conclusion Lu'an GuaPian tea can be used to treat HF via PI3K-Akt signaling pathway, and the compound 1 and 7 were the most active lead compounds for regulating PI3K.

Keywords

• Lu’an GuaPian tea
• Heart failure
• Network pharmacology
• Molecular docking
• PI3K/AKT signalling pathway
• Flavonoid