In Silico Screening of Ellagic Acid Derivatives and Their Metabolites as Inhibitors for NF-?b and Tnf?

Abstract

The aim of this study was to evaluate inhibitory effects of ellagic acid derivatives and their metabolites on tumor necrosis factor ? (TNF?) and nuclear factor-?B (NF-?B). In silico molecular docking was performed. 3-O-methyl-3', 4' -methylenedioxy ellagic acid (MMDEA) and urolithin D were to be potent inhibitors of TNF? among tested molecules. For NF-?B (p50 and p65 subunits), MMDEA was found to be a potent inhibitor comparable with tanshinone IIA, a known NF-?B inhibitor. Ellagic acid derivatives seemed to be more effective than urolithins, their metabolites. All of the ellagic acid derivatives and their metabolites were predicted to have good pharmacokinetical properties according to Lipinski's rule of five. These results suggest that ellagic acid derivatives may potentially down-regulate inflammatory responses..