Mechanism of andrographis paniculata on lung cancer by network pharmacology and molecular docking.

Abstract

Traditional Chinese medicine (TCM) has been widely recognized and accepted worldwide to provide favorable therapeutic effects for cancer patients. As Andrographis paniculata has an anti-tumor effect, it might inhibit lung cancer. The drug targets and related pathways involved in the action of Andrographis paniculata against lung cancer were predicted using network pharmacology, and its mechanism was further explored at the molecular level. This work selected the effective components and targets of Andrographis paniculata against the Traditional Chinese Medicine System Pharmacology (TCMSP) database. Targets related to lung cancer were searched for in the GEO database (accession number GSE136043). The volcanic and thermal maps of differential expression genes were produced using the software R. Then, the target genes were analyzed by GO and KEGG analysis using the software R. This also utilized the AutoDock tool to study the molecular docking of the active component structures downloaded from the PubChem database and the key target structures downloaded from the PDB database, and the docking results were visualized using the software PyMol. The results of molecular docking show that wogonin, Mono-O-methylwightin, Deoxycamptothecine, andrographidine F_qt, Quercetin tetramethyl (3',4',5,7) ether, 14-deoxyandrographolide, andrographolide-19-β-D-glucoside_qt and 14-deoxy-11-oxo-andrographolide were potential active components, while AKT1, MAPK14, RELA and NCOA1 were key targets. This study showed the main candidate components, targets, and pathways involved in the action of Andrographis paniculata against lung cancer.