Acoplamiento molecular in sillico de los componentes de aceites esenciales con las proteínas del virus del dengue

Abstract

Dengue virus (DENV) is an arboviral infectious agent, this currently has no specific treatment. The main objective of this work was to evaluate the in silico molecular docking of the major components of essential oils with anti-dengue reported with DENV proteins. For this purpose, proteins were downloaded from Protein Data Bank (PDB): C, prM, E, NS3, NS5 polymerase and NS5 methyltransferase. Components of essential oils, previously optimized, were coupled using AutoDock Vina with proteins prepared and optimized. Theoretical affinity values for the components of the essential oils on protein varied between -4.0 and -7.3 kcal/mol. The molecules α-copaene, β-bourbonene, germacrene D, spathulenol, β-caryophyllene, caryophyllene oxide and (+)-epi-bicyclosesquiphellandrene, all of nature sesquiterpene, were those that showed the greatest interaction with the proteins studied. The majority of the interactions between these molecules and proteins were DENV hydrophobic type. This study computational has permitted infer that all dengue virus proteins are potential targets for the concomitant docking of various compounds of essential oils.