Studies on NF-κB Docking with Common Bioactive Compounds in Punica granatum peel and Vitis vinifera Seeds

Abstract

Plant-based products have long been utilized as traditional remedies throughout the world. Higher plants serve as a "reservoir" of phytochemicals known as bioactive compounds, which are used as valuable medicines to fight a variety of diseases across the world. The materials that are considered waste in plants possess bioactive components with potential medicinal properties due to the presence of important secondary metabolites known as phytochemicals. In this study, the interaction of phytochemicals that are present in both Punica granatum peel and Viti vinifera seeds was analyzed on protein NF-κB. Compounds 2,3- dihydro-3,5-dihydroxy-6-methyl-4H-pyran-4-one (DDMP), α-tocopherol-β-D-mannoside, gamma-sitosterol, glycerine, guanidine, pyrogallol, palmitic acid, and ethyl palmitate were the eight phytoconstituents which are present in both the selected plant materials and further investigated for in-silico analysis. The 3D protein structure of NF-κB was retrieved from the protein data bank. The structures of bioactive compounds were obtained from Chemspider and drawn using Chemsketch software. This study clearly shows that α-tocopherol-β.-D-mannoside interacts with target protein NF-κB with an energy level of -10.88 kcal/mol (2 hydrogen bonds). The interaction of α-tocopherol-β-D-mannoside with NF-κB may play a major role in anti-oxidant and anti-cancer potential and provide chemopreventive property for both P. granatum peel and V. vinifera seeds.