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Home⇛The Philippine Journal of Biochemistry and Molecular Biology (PJBMB)⇛vol. 1 no. 1 & 2 (2020)

In Silico Pathway Analysis of the Anti-cancer Mechanism of Selected Active Components of Virgin Coconut Oil and their Key Targets

Excellces Dee Montemayor | Mayrell Ann F. Ravina | Jay T. Dalet | Francisco M. Heralde Iii

Discipline: Biological and Sport Sciences

 

Abstract:

ThePhilippines has 40 virgin coconut oil (VCO) producers that accommodate the increasing demand forVCO (Manohar et al., 2007). VCO is an edible lipid-based product extracted from coconut copra by a wet process (Marina et al., 2009) and it is used for producingmassage oils, lotions, balms, creams and soaps (Manohar et al., 2007). It is also suggested to be a possible complementary and alternative medicine (CAM) for cancer. This in silico study contributes in analyzing the anti-cancer 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 compoundswere docked to determine the active components’ putative efficacy as ligandswhile the top ten KEGG pathways enriched among cancer protein targets were obtained. Primers and probes of key targets for gene expression analysis were also designed. The candidate active components were 2-heptanone, 2-pentanone, and the suggested transcription factor inhibitors are dihydrokaempferol, ferulic acid, and quercetin. They were effective ligands to the key targets: AKT1, HRAS, HSP90AA1,MAPK1, EGFR,MAPK8, RHOA, ESR1, PIK3R1, andMMP9.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, andRas signaling pathway. The interactions of VCOand key targets in these pathways suggestedmechanisms that may be highly essential for treating hepatocellular, prostate and colorectal cancers. Ultimately, this study provides leads for focusing future in vitro studies on the anti-cancer activity of VCO components in cells.



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