Computational reverse chemical ecology: Prospecting semiochemicals for pest management using in silico approach in Plutella xylostella Linn.

In the present study, we used. Computational Reverse Chemical Ecology (CRCE). method along with minor improvements and screened 17 volatile compounds from cabbage, Brassica oleracea, in order to discover attractants for the diamond back moth, Plutella xylostella. Three-dimensional structure of odorant binding proteins (OBP 1) and odorant receptors (OR 2) from P. xylostella were modeled and used as molecular targets. The interaction of OBP-odorant complex with OR was used in identifying behaviorally active compounds. From the docking studies, 4 compounds from the headspace volatiles of cabbage namely Allyl isothiocynate, E-2-hexen-1-ol, E-4-hexen-1-ol, and Z-3-hexen-1-ol were predicted as behaviorally active. Semiochemicals, ascertained active, were further subjected to interaction studies in the laboratory and in field studies. It was observed that the predicted compounds were attractive to P. xylostella adults both in bioassays and in the field. Our approach is a unique methodology for rapid screening and predicting behaviorally active semiochemicals and can be used for prospecting attractants that can be readily used in the field.