Potential interaction of components from essential oils with dengue virus proteins

Abstract

An antiviral drug for treatment of dengue is an urgent necessity. In this study in silico activities of essential oils components on dengue virus (DENV) were evaluated, and β-caryophyllene was subjected to biological examination to assess inhibition of DENV-2 in vitro replication. Components previously optimized were coupled with viral proteins prepared, using AutoDock Vina. Theoretical affinity values varied between -4.0 and -7.3 kcal/mol. α-copaene, β-bourbonene, germacrene D, spathulenol, β-caryophyllene, caryophyllene oxide and (+)- epi-bicyclosesquiphellandrene showed the greatest interaction with viral proteins. β-caryophyllene inhibits DENV-2 in vitro (50% inhibitory concentration [IC50] = 22.5 ± 5.6 μM [4.6 ± 1.1 μg/mL] and resulted non-cytostatic with a selectivity index value of 71.1. The in-silico results permit infer that DENV proteins are potential targets for the concomitant docking of various essential oils components. Biological examination suggests that β-caryophyllene acts on very early steps of the viral replication cycle and it might prove virucidal.