Bioavailability Computations for Natural Phenolic Derivatives for Druglikeness Assessment

Abstract

: The main phenolic compounds in the Hippophae rhamnoides fruit with potential therapeutic activities are quercetin-3-O -rhamnoside, quercetin-3-O -galactoside, myricetin, rutin, luteolin, kaempferol, vitexin, gallic acid, chlorogenic acid, caffeic acid, 7-methoxycoumarin, p-coumaric acid, and ferulic acid. Their general features recommend them for nutritional and therapeutic purposes, exploiting their neuroprotective and radioprotective effects. This study aims to investigate the potency of polyphenol-derived structures against dual tyrosine-regulated kinase, modulating neuroblastomas and glioblastomas in humans. Structural insights from the point of view of drug-like property assessment are also provided by Density Functional Theory (DFT) predictions on the lowest energy conformers, using the B3LYP/6-311G (d,p) method.