In Silico Study of the Anti-Cancer Mechanism of Selected Active Components of Virgin Coconut Oil

Abstract

Virgin coconut oil (VCO) is suggested to be a possible complementary and alternative medicine (CAM) for cancer. This in silico study contributes in clarifying ambiguities in the relationship between VCO and its key cancer protein targets, through an integrated approach of bioinformatics and pharmacology. VCO active components were screened by oral bioavailability (OB), drug-likeness (DL), and probable anti-cancer activity while their key targets in humans were determined using z’-scores, cancer pathways involvement, and centrality algorithms. These compounds were docked to determine the active components’ putative efficacy as ligands while the top ten KEGG pathways enriched among cancer protein targets were obtained. As preparation for gene expression application, the primers and probes of key targets were designed. The candidate active components were 2-heptanone, 2-pentanone, dihydrokaempferol, ferulic acid, and quercetin and effective ligands to the key targets: AKT1, HRAS, HSP90AA1, MAPK1, EGFR, MAPK8, RHOA, ESR1, PIK3R1, and MMP9. Moreover, the top enriched pathways were pathways in cancer, focal adhesion, hepatocellular carcinoma, fluid shear stress and atherosclerosis, endocrine resistance, prostate cancer, colorectal cancer, PI3K-Akt signaling pathway, proteoglycans in cancer, and Ras signaling pathway. The interactions of VCO and key targets in these pathways suggests that the mechanisms indicated are highly essential for treating cancers such as hepatocellular carcinoma, prostate cancer, and colorectal cancers. These processes include the revival of apoptosis and endocrine sensitivity and the obstruction of cell survival, cell proliferation, and tumor expansion. Ultimately, this study provides leads for focusing future in vitro studies on anti-cancer activity of VCO components in cells.