Mechanisms of breast cancer treatment using Gentiana robusta: evidence from comprehensive bioinformatics investigation.

ABSTRACT: This study investigates the potential treatment of breast cancer utilizing Gentiana robusta King ex Hook. f. (QJ) through an integrated approach involving network pharmacology, molecular docking, and molecular dynamics simulation. Building upon prior research on QJ's chemical constituents, we conducted Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analysis using the DAVID database. Network interactions and core genes were identified using Cytoscape 3.9.1. Key target genes, including Interleukin-6 (IL-6), tumour suppressor gene P53 (TP53), and epidermal growth factor receptor (EGFR), were selected for molecular docking with QJ's active components, 2'-O-β-D-glucopyranosyl-gentiopicroside and macrophylloside D, employing Schrodinger Maestro 13.5. Molecular dyna

SUBMITTER: Xiong B 

PROVIDER: S-EPMC11686125 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature