Construcción de un modelo para la predicción de la actividad antioxidante de derivados del eugenol aplicando la relación cuantitativa estructura-actividad

Abstract

In this research it has been made the construction of a mathematical model to predict the antioxidant activity using the quantitative structure-activity relationship (QSAR), this model was built according to compounds with antioxidant activity refueled on literatura like eugenol derivatives and phenolic compounds, etc. The compounds selected for this study with reports of antioxidant activity expressed in Trolox equivalent antioxidant capacity were taken from literature; it was cosiderate a total of 151 compounds belong to diverse antioxidant families. The QSAR study started from the optimization of the geometry of selected compounds, using the Density Functional Theory method (DFT), with a hybrid functional of exchanging and correlation, B3LYP and a base function of 6-31G(d) Implemented on program GAUSSIAN 09. Once the structures were optimized, were proceeded to calculate the molecular descriptors with program, DRAGON6 and were selected the descriptors which have higher correlation with antioxidant activity; besides it were considered mechanic-quantum descriptors, obtained from molecules geometrical optimization (total electronic energy, energy of molecular orbitals (HOMO and LUMO), dipole moment and band gap).