Work

Phytochemical on-line screening and in silico study of Helianthemum confertum : antioxidant activity, DFT, MD simulation, ADME/T analysis, and xanthine oxidase binding

Year: 2024

Type: article

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.

Source: RSC Advances

DOI: 10.1039/d4ra02540g