Molecular Polarization Potential as a Molecular Descriptor to Predict Biological Activity of Dioxins and Dibenzofurans

Abstract

Molecular interaction potential (MIP) maps are a powerful tool to develop structure-activity relationships of a series of compounds. In the present study we have studied the effect of molecular polarization on the description of the toxicity of a series of dioxins and benzofurans using their MIPs. Specifically, we have used principal component analysis in an exploratory way to understand the common structural features that describe the toxicity of these molecules through the analysis of their MIPs and each of their components, i.e.; molecular electrostatic and polarization potentials. Moreover, we have developed a predictive model using PLS that permits to evaluate the toxicity of compounds belonging to any of the families of compounds studied in the present work on the basis of their molecular electrostatic and interaction potentials.

Keywords: Molecular polarizability; PCA analysis and toxicity; PLS analysis of toxicity; dioxins and furans toxicity; interaction energy maps; polarization potentials.