Molecular interactions of hesperidin with DMPC/cholesterol bilayers

Molecular Structure, Antioxidant Potential, and Pharmacokinetic Properties of Plant Flavonoid Blumeatin and Investigating Its Inhibition Mechanism on Xanthine Oxidase for Hyperuricemia by Molecular Modeling

“…For molecular docking study, blumeatin and XO were prepared according to the procedure that was previously reported by Altunayar-Unsalan et al 31 The X-ray crystallographic structure of bovine XO with the complex of flavonoid quercetin with 2.0 Å resolution was downloaded from the protein data bank (PDB) ( ) (PDB ID: 3NVY ). Optimized molecular structure of blumeatin was used for docking this flavonoid into the site where the cocrystallized ligand (quercetin) of XO resided naturally.…”

“…However, finding both robust experimental and theoretical links/correlations between the structure and activities of flavonoids is still a challenging ongoing process. In our previous studies, we focused on the experimental and theoretical vibrational spectral results of the molecular structures of some flavonoid derivatives. − While some flavonoids show activity with the presence of both a double bond (C 2 –C 3 ) and a catechol moiety, and additionally C 3 hydroxyl, some others lacking the C 3 –OH group still show activity . From this point of view, a highly systematic theoretical and experimental effort is crucial to further explain how such structural parameters affect the antioxidant and radical scavenging activities of these natural plant-based compounds.…”