Androgen receptor binding affinity of pesticide "active" formulation ingredients. QSAR evaluation by COREPA method

Abstract

The COREPA approach for identifying the COmmon REactivity PAttern of biologically similar chemicals was employed to upgrade the recently derived affinity pattern for high androgen receptor (AR) binding affinity. The training set consisted of 28 steroidal and nonsteroidal ligands whose AR binding affinity was determined in competitive binding assays (in terms of pKi). The interatomic distances between nucleophilic sites and their charges providing distinct and non-overlapping integral patterns for active and inactive chemicals were assumed that it was related with the endpoint, which was under study. These stereoelectronic characteristics were used to predict pKi values of pesticide "active" formulation ingredients in an attempt to identify chemicals with potential AR binding affinity.