QSAR Study of Biologically Active Essential Oils against Beetles infesting the Walnut in Catamarca, Argentine

NIEVES C. COMELLI; OSCAR E. ROMERO; PATRICIA A. DIEZ; CLAUDIA FIDELIS MARINHO; PABLO SCHLISERMAN; ADRIAN CARRIZO; ERLINDA V. ORTIZ; PABLO R.DUCHOWICZ

JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

AMER CHEMICAL SOC

Lugar: Washington; Año: 2018

0021-8561

Abstract: Essential oils from sixspecies of aromatic plants collected in Catamarca province, Argentina, wereevaluated for their chemical composition and repellent and insecticidalactivities against beetlesof the genus Carpophilus (Coleoptera:Nitidulidae) and Oryzaephilus(Coleoptera: Silvanidae), infesting the localwalnuts production. Experimentaldata were analyzed using GeneralizedEstimating Equations, with normal distribution and the identity link function.From the tested essential oils spectral information, we worked their molecularmodeling as mixtures by developing mixture descriptors (Dmix)  thatcombined the molecular descriptor of each component in the mixture (di)  and its relativeconcentration (xi), i.e. Dmix= f(di, xi). The application ofchemoinformatic approaches determined that a combination of mixture descriptorsrelated to molecular size, branchedness, charge distribution andelectronegativity, were useful to explain the bioactivity profile against Carpophilus spp. and Oryzaephilus spp. The reported modelswere rigorously validated using stringent statistical parameters and essentialoils reported with repellent activity against other beetle species from the Nitidulidae and Silvanidae families. Such model confirmed each essential oil asrepellent with a comparable performance to the experimental reports.