Molecular mechanism elucidation of Ocimum basilicum as anticancer using system bioinformatic approach supported by in vitro assay

Breast cancer (BC) is a multifactorial disease involving many pathways and target molecules. Multi-target therapy through multi-compound herbal medicines is an alternative strategy to treat BC. In the present study, we elucidate the molecular mechanism of Ocimum basilicum (OB) as an anticancer agent using system bioinformatic approach and investigate its cytotoxic effect against MCF-7 cells. We performed network pharmacology (NP) and molecular docking studies to provide scientific information regarding the underlying anti-BC mechanism of OB. Based on topology parameters obtained from protein-protein interaction (PPI), we identified six potential targets that play a significant role in the network including SRC, PI3KCA, EGFR, ESR1, AKT1, and MAPK1. Furthermore, consensus docking suggested rutin, quercetin-3-O-diglucoside, and kaempferol-3-O-β-D-rutinoside as the potential compounds of OB. Moreover, Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis demonstrated that the cytotoxic effect of OB might be related to the modulation of several pathways such as PI3K-Akt, VEGF, and HIF-1, breast cancer, and estrogen signaling pathways. The in vitro assay revealed that various extracts of OB demonstrated cytotoxic effects against MCF-7 with IC₅₀ = 231 µg/mL (OB ethanolic extract), 408 µg/mL (OB methanolic extract), 479 µg/mL (OB ethyl acetate extract), 1887 µg/mL (OB n-hexanoic extract) and 767 µg/mL (OB butanolic extract) respectively.