MSc

Medicinal properties of coconut are mainly attributed by the coconut oil which is enriched with MCFAs like lauric acid, myristic acid, capric acid and caprylic acid. Coconut oil contains 92 per cent saturated fatty acids, of which 72 per cent are Medium Chain Fatty Acids (MCFAs). Among the MCFAs, lauric acid is the most abundant (52 %) and potent compound. Polyphenols like gallic acid and caffeic acid also have role in promoting the health benefits of coconut oil. Controversy in consumption of coconut oil with respect to its beneficial or hazardous effects to health exists for a long time. The study entitled ‘Molecular docking and validation of medicinal effects of coconut (Cocos nucifera L)’ was aimed to analyze the medicinal effects of important components in coconut through in silico analysis and its validation through wet lab studies. Effect of various components to inhibit or activate the targets involved in cardiovascular disorders, cancer, alzheimer’s, diabetes etc. were analyzed through molecular docking and the positive effects validated.
In silico molecular docking was performed with important protein targets identified for the selected diseases and the phyto compounds of coconut as ligands using the commercial software Discovery studio, version 4 at Distributed Information Center (DIC), College of Horticulture. Wet lab experiments were done through in vivo animal model experiments and in vitro cell line cultures in collaboration with Amala Cancer Research Centre, Thrissur. Gene expression studies were conducted for validating the anti-cancerous and anti-diabetic properties through qRTPCR.
Phyto compounds of coconut such as lauric, capric, caprylic, gallic and caffeic acid exhibited an effective interaction with the seven protein targets of cancer such as EGFR, CDK, DHFR, TS, VEGFR, ER and Bcl-xl and the best interaction was shown with the Thymidylate synthase (TS). Among the coconut phyto compounds lauric acid recorded better interaction against TS. In case of alzheimer’s, lauric acid was found more effective in inhibiting the targets, BACE
III
1, BACE 2 and APP. The dock results were found superior for lauric acid against the protein Aldose reductase, identified for diabetes and HMG Co A reductase, identified for hyperlipidemics.
Lauric acid recorded better results in in silico molecular docking analysis among the coconut phyto compounds selected. The medicinal properties of lauric acid were further validated through wet lab experiments. In vivo animal studies proved the anti-diabetic and hypolipidemic nature of lauric acid and coconut oil. They were effective in inhibiting the synthesis of aldose reductase and sorbitol dehydrogenase, enzymes involved in diabetic complications. Also the level of HMG Co A reductase and lipoprotein lipase enzyme activity were reduced when treated with coconut oil and lauric acid. These enzymes have a crucial role in cholesterol synthesis path way. The cell line toxicity studies indicated the anti-cancerous activity of lauric acid and its dose dependent effect in arresting the tumor growth. Gene expression analysis using qRTPCR exhibited a down- regulation of Aldose reductase gene, identified for diabetes and EGFR gene, for cancer when the cells were treated with lauric acid.
Overall results obtained from the molecular docking analysis, animal studies, cell line cultures and gene expression assays emphasized the medicinal values of important phyto compounds in coconut oil. Thus the present study provides a strong scientific backing to highlight the health benefits of coconut oil.