Virtual screening of black rice anthocyanins as antiobesity through inhibiting TLR4 and JNK pathway

Abstract

Abstract Obesity is one of metabolic syndrome and have several complications including type 2 diabetes mellitus and inflammations. To reduce the complications and prevent the obesity, some natural constituents has been tested. This study proved the screening of cyanidin, cyanidin-3-O-glucoside, peonidin and peonidin-3-O-glucoside for inhibiting TLR4 and JNK protein using in-silico study. Four black rice anthocyanins, cyanidin, cyanidin-3-O-glucoside, peonidin and peonidin-3-O-glucoside as ligands taken out from PubChem database. Toll-like receptor 4 (TLR4) and c-Jun NH2-terminal kinase as target protein retrieved from protein data bank. Both of anthocyanins and proteins were docked by Hex 8.0 software and examined using Discovery studio v.19. All black rice anthocyanins interacted with TLR4 and JNK proteins. Cyanidin-3-O-glucoside, cyanidin, peonidin-3-O-glucoside and peonidin inhibit TLR4 in substrate residues site, while those anthocyanins directly inhibited the JNK protein in ATP active sites, gatekeeper residues, and phosphorylation sites. Those data indicated that four kind of anthocyanins that detected on black rice have functional role as anti-obesity. Further in-vivo or in-vitro research are required to support this experiment.