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  4. A computational study of the antioxidant power of eugenol compared to Vitamin C
 
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A computational study of the antioxidant power of eugenol compared to Vitamin C
Rasul, Hezha
Aziz, Bakhtyar
Salgado-Morán, Guillermo
Mendoza-Huizar, Luis
Belhassan, Assia
Dra. Gerli-Candia, Lorena 
Facultad de Ciencias 
Cardona-Villada, Wilson
Sadasivam, Kandasamy
10.21577/0100-4042.20230073
Química Nova
2023
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.
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Vitamin C
Eugenol
Antioxidant power
Docking
Molecular dynamics
Historial de mejoras
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