Estudo computacional da interação de terpenos com acetilcolinesterase de Rhipicephalus microplus e potenciais novos candidatos a carrapaticidas

Abstract

The tick Rhipicephalus microplus is the major cattle ectoparasite of the world accounting for losses of billions of dollars that directly affect the return of such livestock. Its control is difficult due to the resistance of ticks to all chemical bases commercially available miticides. Acaricidal activity of terpenes has been evaluated in several studies that show satisfactory results, indicating these compounds are potential sources of new acaricidal products. The aim of this work was to select terpenes with potential activity against enzyme acetylcholinesterase (AChE) from R. microplus. Properties of the molecular volume, geometric parameters and vibrational terpenes were obtained from quantum chemical calculations the density functional theory level. Bioinformatic methodologies were applied to study the interaction of terpenes identified in essential oils of Citrus spp. and Lippia spp. with three AChE R. microplus. Since there are no available experimental structures, models of the three AChE were generated by homology modeling and then refined by molecular dynamics simulations. Soon after, were studies of molecular docking to detect best energy conformation of interaction and molecular dynamics simulations of this complex were carried out to study the behavior of this interaction. Our results suggest that the known acaricide activity of carvacrol is associated with its interaction with AChEs, while the acaricide activity of thymol is not associated with inhibition of that enzyme. Also, as expected, showed an excellent interaction coumafos acaricide and reports the first record of interaction of AChE from R. microplus with gammamuuruleno and elemol terpenes, molecules with few studies and that now configure themselves as candidates potential new acaricidal products.