A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol
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 o...
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| Format: | Article |
| Language: | English |
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MDPI AG
2016-12-01
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| Series: | Molecules |
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| Online Access: | http://www.mdpi.com/1420-3049/21/12/1650 |
| _version_ | 1819159922359664640 |
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| author | Juan Frau Francisco Muñoz Daniel Glossman-Mitnik |
| author_facet | Juan Frau Francisco Muñoz Daniel Glossman-Mitnik |
| author_sort | Juan Frau |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T16:48:15Z |
| format | Article |
| id | doaj.art-e48bab7f636f47a9a46318522e7c4386 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-12-22T16:48:15Z |
| publishDate | 2016-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-e48bab7f636f47a9a46318522e7c43862022-12-21T18:19:40ZengMDPI AGMolecules1420-30492016-12-012112165010.3390/molecules21121650molecules21121650A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-ResveratrolJuan Frau0Francisco Muñoz1Daniel Glossman-Mitnik2Universitat de les Illes Balears, Departament de Química, 07122 Palma de Mallorca, SpainUniversitat de les Illes Balears, Departament de Química, 07122 Palma de Mallorca, SpainUniversitat de les Illes Balears, Departament de Química, 07122 Palma de Mallorca, SpainThe 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.http://www.mdpi.com/1420-3049/21/12/1650computational chemistrymolecular modelingcis-Resveratroltrans-Resveratrolconceptual DFTmolecular electron density theory |
| spellingShingle | Juan Frau Francisco Muñoz Daniel Glossman-Mitnik A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol Molecules computational chemistry molecular modeling cis-Resveratrol trans-Resveratrol conceptual DFT molecular electron density theory |
| title | A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol |
| title_full | A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol |
| title_fullStr | A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol |
| title_full_unstemmed | A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol |
| title_short | A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol |
| title_sort | molecular electron density theory study of the chemical reactivity of cis and trans resveratrol |
| topic | computational chemistry molecular modeling cis-Resveratrol trans-Resveratrol conceptual DFT molecular electron density theory |
| url | http://www.mdpi.com/1420-3049/21/12/1650 |
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