DENSITY FUNCTIONAL THEORY AND MOLECULAR DOCKING STUDIES OF 2-(3, 4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4-OXO-4H-CHROMEN-3-YL Β-D-GLUCOPYRANOSIDE (5H1P1C4O1G)

Abstract

Flavonoid glycosides are significant pharmacologically relevant natural products that have not been studied sufficiently, and whose molecular interactions with cancer-related proteins are scarcely known.

The bioactive flavonoid glycoside known to have antioxidant, anti-inflammatory and anticancer effects is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-3-yl 5H1P1C4O1G, which was not thoroughly studied in terms of its specific binding mechanisms The article employed molecular docking to determine important amino acid residues that stabilize the ligand and protein in this study that was conducted between 5H1P1C4O1G and cancer-associated proteins 3ERT, 6J90, and 7RPU. Of the targets analyzed, 3ERT had the highest binding affinity, which means it could be the most desirable anticancer target of the compound.

“Moreover, the electronic structure of the compound, its stability, and reactivity were assessed by means of the density functional theory (DFT) calculations at the B3LYP/6-311++G(d,p) level. Analysis of frontier molecular orbital, molecular electrostatic potential mapping and global reactivity descriptors gave a clue on the charge distribution and the reactive site that was involved in strong binding interactions. Altogether, the joint computational findings indicate that 5H1P1C4O1G has the best anticancer potential in 3ERT target, and can be used as a useful scaffold to develop multi-target anticancer agents.”