The structure of α-Cyano-3-phenoxybenzyl-2-(4-chlorophenyl)-3-methylbutyrate (Fenvalarate) has been established by X-ray crystallography to understand the structure-activity relationship, which is of paramount importance in the toxicological studies of the compound. Fenvalarate is stabilized by intermolecular C-H…O, C-H…Cl, C-H…π and C-H…N interactions which are responsible for the stability of the compound and its interaction with the Actin. The crystallographic coordinates of the compound was extrapolated to docking studies to elucidate the action of fenvalarate against neural cytoskeletal protein of insect and mammalian β-actin. A strong affinity was observed in binding of fenvalarate with insect β-actin (-7.71kcal/mol, Ki = 2.23µM) indicating it as a potent insecticide and moderate toxicity towards mammalian β-actin (-7.07kcal/mol, Ki=6.54µM).
Keywords: Synthetic pyrethroids; docking; intermolecular interactions; β-actin.