Molecular modeling and DFT studies on the antioxidant activity of<i>Centaurea scoparia</i>flavonoids and molecular dynamics simulation of their interaction with β-lactoglobulin
Emadeldin M. Kamel, Albandari Bin‐Ammar, Ashraf A. El‐Bassuony, Mohammed M. Alanazi, Ali Altharawi, Ahmad Ahmeda, Ashwag S. Alanazi, Al Mokhtar Lamsabhi, Ayman M. Mahmoud
Abstract
Centaurea scoparia flavonoids bind to the appropriate binding site on β-lactoglobulin via polar and hydrophobic interactions and bind to and inhibit xanthine oxidase.
Topics & Concepts
CentaureaScopariaMolecular dynamicsAntioxidantChemistryDynamics (music)Computational chemistryBiochemistryPhysicsAsteraceaeBotanyBiologyAcousticsFree Radicals and AntioxidantsPhytochemicals and Antioxidant ActivitiesNatural Antidiabetic Agents Studies