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Molecules 2016, 21(12), 1650; doi:10.3390/molecules21121650

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

1
Universitat de les Illes Balears, Departament de Química, 07122 Palma de Mallorca, Spain
2
Laboratorio Virtual NANOCOSMOS, Centro de Investigación en Materiales Avanzados, Departamento de Medio Ambiente y Energía, Chihuahua, Chih 31136, Mexico
*
Author to whom correspondence should be addressed.
Academic Editors: Luis R. Domingo and Alessandro Ponti
Received: 14 October 2016 / Revised: 22 November 2016 / Accepted: 28 November 2016 / Published: 1 December 2016
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Abstract

The chemical reactivity of resveratrol isomers with the potential to play a role as inhibitors of the nonenzymatic glycation of amino acids and proteins, both acting as antioxidants and as chelating agents for metallic ions such as Cu, Al and Fe, have been studied by resorting to the latest family of Minnesota density functionals. The chemical reactivity descriptors have been calculated through Molecular Electron Density Theory encompassing Conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the dual descriptor f ( 2 ) ( r ) and the electrophilic and nucleophilic Parr functions. The validity of “Koopmans’ theorem in DFT” has been assessed by means of a comparison between the descriptors calculated through vertical energy values and those arising from the HOMO and LUMO values. View Full-Text
Keywords: computational chemistry; molecular modeling; cis-Resveratrol; trans-Resveratrol; conceptual DFT; molecular electron density theory computational chemistry; molecular modeling; cis-Resveratrol; trans-Resveratrol; conceptual DFT; molecular electron density theory
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Frau, J.; Muñoz, F.; Glossman-Mitnik, D. A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol. Molecules 2016, 21, 1650.

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