Searching for Antibacterial Agent. An Electronic-Structure Informatics Study

Abstract

The purpose of this study was to investigate the correlation between electronic descriptors and antibacterial activity, and to predict molecules with high antibacterial activity. First, electronic structures of 27 molecules for which MIC against E. coli was reported were calculated, and 11 electronic descriptors selected on the basis of the mode of action were obtained. Multiple regression analysis was performed using this descriptor set. In the analysis, descriptors having the p-value larger than 0.05 were eliminated in a stepwise manner. In the end, four descriptors were selected. The coefficient of determination of the regression model created using the selected descriptors was 0.763. This indicates that the correlation between the predicted and experimental MIC values were reasonably good. The obtained regression model was used to predict 147 natural products. The molecules selected in this procedure was found to be reasonable since they have been reported to have high antibacterial activity.