Search for biogenic amine receptor antagonists by electronic-structure informatics

Abstract

Biogenic amine receptors have been known as targets to develop new pesticides because they control eating behavior of insects. In this study, we focus on 35 antagonists to silkworm dopamine receptor that experimentally investigated by Ohta et al., and constructed a predictive model for understanding and prediction of the antagonist activity. In our predictive model, we used electronic descriptors obtained from electronic-structure calculations as explanatory variables since electronic interaction is considered to be a key factor in formation of ligand-receptor complexes. Also, by referring to the predictive model established, we searched for highly active compounds from a database which stores electronic-structure information of 5733 secondary metabolites of plants.