A COMPUTATIONAL STUDY OF THE ANTIOXIDANT POWER OF EUGENOL COMPARED TO VITAMIN C

Hezha O. Rasul, Bakhtyar K. Aziz, Guillermo Salgado Morán, Luis Humberto Mendoza-Huizar, Assia Belhassan, Lorena Gerli Candia, Wilson Cardona Villada, Kandasamy Sadasivam

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

Resumen

The antioxidant power of eugenol and vitamin C was examined by analyzing the ability of these ligands to bind to the NADPH oxidase protein target and evaluating their bond interactions with critical residues. The results confirm that docked ligands are more stable in the specified active region of 2CDU during a MD simulation of 100 ns and 2CDU protein-ligand interactions with docked ligands showed significant hydrogen bond, hydrophobic, and water bridge formation. Eugenol exhibits hydrogen bond interactions with critical residues in the selective pocket in comparison to vitamin C. Also, eugenol had a similar binding orientation and very considerable stability in the selective pocket of 2CDU with a high binding energy with lipophilic energy. The electrostatic potential maps indicate that for eugenol, the –OH and –OCH3 sites, while that the –OH and –CO functional groups in vitamin C are responsible of the antioxidant activities of these compounds. HAT and SET mechanisms suggest that eugenol may become a better antioxidant than vitamin C.

Idioma originalInglés
Páginas (desde-hasta)873-880
Número de páginas8
PublicaciónQuimica Nova
Volumen46
N.º9
DOI
EstadoPublicada - 2023

Áreas temáticas de ASJC Scopus

  • Química General

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