Phytochemical on-line screening and <i>in silico</i> study of <i>Helianthemum confertum</i>: antioxidant activity, DFT, MD simulation, ADME/T analysis, and xanthine oxidase binding
Yasmine Chemam, Samir Benayache, Abdeslem Bouzina, Eric Marchioni, Omar Sekiou, Houria Bentoumi, Minjie Zhao, Zihad Bouslama, Nour‐Eddine Aouf, Fadila Benayache
Abstract
(2 and 7). With a focus on compounds 1, 2, 3, and 4, the results clearly showed that the extract and the compounds tested from this species had a high antioxidant capacity. Within the xanthine oxidase enzyme's pocket, all of the components tested showed strong and stable binding. In light of these findings, the xanthine oxidase/methyl gallate 2 complex was simulated using the Desmond module of the Schrodinger suite molecular dynamics (MD) for 100 ns. Substantially stable receptor-ligand complexes were observed following 1 ns of MD simulation.
Topics & Concepts
PhytochemicalIn silicoADMEXanthine oxidaseChemistryAntioxidantTraditional medicineBiochemistryEnzymeMedicineIn vitroGeneBioactive Compounds and Antitumor AgentsMoringa oleifera research and applicationsTraditional and Medicinal Uses of Annonaceae