Theoretical Study about the Effect of Halogen Substitution on the Reactivity of Antitumor 3-Formylchromones and Their Free Radicals

Author:

Martínez-Cifuentes Maximiliano1ORCID,Weiss-López Boris2,Araya-Maturana Ramiro3ORCID

Affiliation:

1. Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación, Universidad Tecnológica Metropolitana, Ignacio Valdivieso 2409, Casilla 9845, 8940577 Santiago, Chile

2. Departamento de Química, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Casilla 653, 7800003 Santiago, Chile

3. Instituto de Química de Recursos Naturales, Universidad de Talca, Av. Lircay s/n, Casilla 747, 3460000 Talca, Chile

Abstract

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.

Funder

Fondo Nacional de Desarrollo Científico y Tecnológico

Publisher

Hindawi Limited

Subject

General Chemistry

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