Three-dimensional pharmacophore hypotheses of octopamine/tyramine agonists which inhibit [1-14C]acetate incorporation in Plodia interpunctella.

摘要: Three-dimensional pharmacophore hypotheses were built from a set of 36 octopamine (OA)/tyramine (TA) agonists responsible for the inhibition sex-pheromone production in Plodia interpunctella. Among ten chemical-featured models generated by program Catalyst/Hypo, including hydrogen-bond acceptor (HBA), aliphatic (HBAl), hydrophobic (Hp), aromatic (HpAr) and (HpAl) features considered to be important predictive evaluating OA/TA agonists. Active mapped well onto all hypothesis such as HBA, HBAl, Hp, HpAr HpAl features. On other hand, inactive compounds shown poorly capable achieving an energetically favorable conformation shared active molecules order fit 3-D chemical-feature models. Those are used designing new leads hopefully more compounds. Further research on comparison may help elucidate mechanisms receptor-ligand interactions.