Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals
The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free...
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| Format: | Article |
| Language: | English |
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Wiley
2017-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2017/9254831 |
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| author | Maximiliano Martínez-Cifuentes Boris Weiss-López Ramiro Araya-Maturana |
| author_facet | Maximiliano Martínez-Cifuentes Boris Weiss-López Ramiro Araya-Maturana |
| author_sort | Maximiliano Martínez-Cifuentes |
| collection | DOAJ |
| description | The mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free radicals, in gas phase and with water solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (f+) and Parr (P+) functions. The stabilities of radical species formed by the abstraction of a hydrogen atom from the O-H bond were evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. This study has potential implications for the design of chromone analogues as anticancer compounds. |
| format | Article |
| id | doaj-art-3c1129fa387b429ab115b8ad9846a77f |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2017-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-3c1129fa387b429ab115b8ad9846a77f2025-02-03T01:08:55ZengWileyJournal of Chemistry2090-90632090-90712017-01-01201710.1155/2017/92548319254831Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free RadicalsMaximiliano Martínez-Cifuentes0Boris Weiss-López1Ramiro Araya-Maturana2Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación, Universidad Tecnológica Metropolitana, Ignacio Valdivieso 2409, Casilla 9845, 8940577 Santiago, ChileDepartamento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Casilla 653, 7800003 Santiago, ChileInstituto de Química de Recursos Naturales, Universidad de Talca, Av. Lircay s/n, Casilla 747, 3460000 Talca, ChileThe mandatory presence of a chlorine atom on the aromatic ring of 6-hydroxy-3-formyl angular chromones, on the respiration inhibition of mammary carcinoma mouse, is explained through a computational study of these compounds. This study analyzes the reactivity of the neutral molecules and their free radicals, in gas phase and with water solvation, incorporated by the polarizable continuum medium (PCM) approach. Electrophilic reactivities were evaluated using Fukui (f+) and Parr (P+) functions. The stabilities of radical species formed by the abstraction of a hydrogen atom from the O-H bond were evaluated by bond dissociation enthalpy (BDE) and spin density (SD) calculations. This study has potential implications for the design of chromone analogues as anticancer compounds.http://dx.doi.org/10.1155/2017/9254831 |
| spellingShingle | Maximiliano Martínez-Cifuentes Boris Weiss-López Ramiro Araya-Maturana Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals Journal of Chemistry |
| title | Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals |
| title_full | Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals |
| title_fullStr | Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals |
| title_full_unstemmed | Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals |
| title_short | Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals |
| title_sort | theoretical study about the effect of halogen substitution on the reactivity of antitumor 3 formylchromones and their free radicals |
| url | http://dx.doi.org/10.1155/2017/9254831 |
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