LAUSR

Green tea is the second most consumed beverage in the world. Its healthy effects are ascribed primarily to the following catechins, its polyphenolic components: (-)-epigallocatechin-3-O-gallate (EGCG); (-)-epigallocatechin (EGC); (-)-epicatechin-3-O-gallate (ECG); and (-)-epicatechin (EC). The present study explored the effects of in vivo metabolic transformations of the green tea catechins in terms of their absorption, distribution, metabolism, excretion and toxicity (ADME/Tox) by employing various computational approaches and tools. A comprehensive understanding of ADME/Tox characteristics of the compounds is essential for understanding their biological activities. The programs VolSurf+ [1] and ADMET PredictorTM [2] were used for generating molecular descriptors that were further applied in Principal Component Analysis (PCA) to distinguish these compounds and their main metabolites (Figure 1) regarding ADME/Tox features and to compare in silico predictions with experimental data available in literature. The effect of metabolic transformation on the distribution of catechins in the body was investigated by applying the program AutoDock4 [3] for non-covalent molecular docking into the extended Sudlow’s binding site I of human serum albumin (HSA).