Correlación entre la estructura de una serie de moléculas y su actividad biológica, empleando una metodología de QSAR cuántico

Abstract

Abstract:The number of viruses is increasing, specialists have been forced to synthesize antiviral agents to combat them. In order to contribute in the search of solutions specialists are using mathematical models being QSAR the most used. In this work, we present the results of the correlations of 26 antiviral molecules using Quantum QSAR. The antiviral activity these molecules have been tested for three viruses that are HSV-1, HSV-2 and CVB4. The activities of the molecules were obtained through bibliography and modeled in the Gauss-View program. The method for calculating electron density was DFT. The best parameters were selected to obtain a better correlation. The parameters were: Orientations of the molecules, methods to represent the electronic density and base sets. The best parameters were: original orientation, Mulliken charges and 6-31G** base set. Comparative graphs were made, the predicted values vs the experimental values were represented, obtaining the value of R2. The obtained values for R2 are 0.36 for HSV-1, 0.39 for HSV-2 and 0.20 for CVB4.