Prediction of the Binding to Androgen Receptor using Hansen Solubility Parameters

Abstract

Receptor binding tests for various receptors of substances are widely employed to identify drug candidates and predict the biological effects of chemical substances. Here, the results of binding to androgen receptor (AR) reported in the validation study of OECD TG458 and Hansen solubility parameter (HSP) values of the test substance were compared and examined by the Hansen sphere method, thus giving potential HSPs considered to correspond to the AR binding domain of agonists and antagonists. Our results suggest that the agonist/antagonist AR binding property could be predicted with high accuracy using our calculated potential HSPs. To our knowledge, this is the first study to report the application of HSPs to determine the safety of substances and protein structure–activity relationship.