In Silico Modelling, Regulation of Cell Viability and Anti Atherosclerotic Effect in Macrophage by Decaffeinated Coffee and Green Tea Extract

Background: The evidence of decaffeinated coffee and green tea extract (DCGTE) in amelioration of atherosclerosis through foam cell formation inhibition has not been established. This study tried to predict the potential role of coffee and tea in foam cell inhibition through in silico modelling and to investigate the effect of DCGTE on the viability and regulation of foam cell inhibition effect in macrophage cell. Methods: Prediction of physicochemical properties of secondary metabolite of coffee and tea was computed with Swiss ADME. Simulation of molecular docking was performed using PyRx Autodock Vina. Prediction of biological activities was done with PASS SERVER and analyzed the suitability with KEGG Pathway: lipid and atherosclerosis. The effect of DGCTE on macrophage viability was assessed with WST-1 assay then synergistic score was calculated with Synergy Finder. The effect of DCGTE in foam cell formation was examined with light microscope after stained with ORO on oxLDL-stimulated Raw264.7. Results: Molecular docking analysis revealed a strong affinity binding between all active compound of tea or coffee with CD36, but not with PPARγ. Except EGCG, the active compound of tea and coffee fulfil the criteria of drug-likeness. The online prediction function demonstrated that secondary metabolites of coffee and tea potentially inhibit foam cell atherosclerosis. No cytotoxicity effect was obtained after the 24 hours treatment of serial dose of DGCTE 10-640 μg/ml (p=0.000). Moreover, the DGCTE (320/320 μg/ml) had a synergistic effect (Loewe score = 17.26417) and significantly reduced the foam cell number in oxLDL-stimulated Raw264.7 compared to control (p=0.000). Conclusion: The DCGTE exhibit potential benefit as candidate agent for the prevention of atherosclerosis-based diseases.

Key words: Atherosclerosis, Coffee polyphenol, Foam cells, Molecular docking, Tea flavonoid.