Exploring the antitumor mechanisms of quercetin and kaempferol from Traditional Chinese Medicine against lung cancer through network pharmacology and molecular docking

Although the two compounds quercetin and kaempferol components of TCM were verified as useful anticancer compounds, their molecular mechanisms are not well discussed. The present work aims to demystify the antitumor mechanisms of TCM compounds. Therefore, network pharmacology and pharmacophore screening were adopted with molecular docking to identify the bioactive compounds possessing excellent oral bioavailability and drug-likeness. The method of pharmacophore screening was then employed to examine molecular interactions occurred between the compounds and targets. The gene-disease associations were collected from the DisGeNET database. The STRING database was utilized to cluster overlapping targets. The key targets were identified, and molecular docking with quercetin and kaempferol was performed against these targets to further characterize drug binding affinities, which verified strong binding affinities comparable with the known anticancer drugs. The multitarget inhibitor was identified and exerted a powerful inhibitory effect on tumor cells, as demonstrated by the CCK-8 assay. Quercetin and kaempferol components derived from TCM with good oral bioavailability and drug-likeness held promise for effective antitumor treatment, especially for tumors resistant to other treatment.