ArticleJournal of molecular modeling2016
Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking.
Article in Journal of molecular modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.Journal of molecular modeling · 2024Article
- Shape Theory Applied to Molecular Docking and Automatic Localization of Ligand Binding Pockets in Large Proteins.ACS omega · 2022Article
- Mechanism of Antioxidant Activity of Betanin, Betanidin and Respective C15-Epimers via Shape Theory, Molecular Dynamics, Density Functional Theory and Infrared Spectroscopy.Molecules (Basel, Switzerland) · 2022Article
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2 authors.
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Abstract
In the present work, the molecular structure and the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid (A) and its derivatives (B-E) have been studied at the B3LYP/6-31++G(2d,2p) computational level. The obtained results indicate that the hydrogen atom transfer (HAT mechanism) is thermodynamically more favored in gas phase; whereas, the sequential proton loss-electron transfer (SPLET mechanism) is more preferred in polar solvents. The antioxidant activity of compounds A-E is also analyzed by the calculation of atomic spin densities, chemical hardnesses, dipole moments, and lipophilicity indexes. It turns out that compound E (R = t-Bu) is predicted to be more antioxidant than ascorbic acid and other derivatives A-D in both gas phase and polar solvents. The high antioxidant activity of compound E compared to other derivatives A-D is also rationalized using the molecular docking technique.
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