NDLI: Modeling the scavenging activity of ellagic acid and its methyl derivatives towards hydroxyl, methoxy, and nitrogen dioxide radicals

Content Provider	Springer Nature Link
Author	Tiwari, Manish Kumar Mishra, Phool Chand
Copyright Year	2013
Abstract	The reaction mechanisms involved in the scavenging of hydroxyl (OH·), methoxy (OCH3 ·), and nitrogen dioxide (NO2 ·) radicals by ellagic acid and its monomethyl and dimethyl derivatives were investigated using the transition state theory and density functional theory. The calculated Gibbs barrier energies associated with the abstraction of hydrogen from the hydroxyl groups of ellagic acid and its monomethyl and dimethyl derivatives by an OH· radical in aqueous media were all found to be negative. When NO2 · was the radical involved in hydrogen abstraction, the Gibbs barrier energies were much larger than those calculated when the OH· radical was involved. When OCH3 · was the hydrogen-abstracting radical, the Gibbs barrier energies lay between those obtained with OH· and NO2 · radicals. Therefore, the scavenging efficiencies of ellagic acid and its monomethyl and dimethyl derivatives towards the three radicals decrease in the order OH· >> OCH3 · > NO2 ·. Our calculated rate constants are broadly in agreement with those obtained experimentally for hydrogen abstraction reactions of ellagic acid with OH· and NO2· radicals. Figure Reactant complex (RC), transition state (TS), and product complex (PC) for hydrogen abstraction from ellagic acid by an OH· radical
Starting Page	5445
Ending Page	5456
Page Count	12
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	19
Issue Number	12
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2013-11-08
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ellagic acid Antioxidant Free radicals Reaction mechanism Application of density functional theory Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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