Virtual screening and cheminformatics descriptors uncover insecticidal molecular mechanisms besides plant essential oils' action.

Abstract

Abstract Plant essential oils (EOs) are important for discovering new bioactive substances, such as environmentally safe insecticides. However, the high structural diversity of EOs compounds and their elusive biochemical mechanisms make a gap in knowledge of their major targets and action mechanisms. Here we present a predictive cheminformatics methodology and experimental validation of the ability of EO's typical natural compounds to act as potential insecticides against canonical insect molecular targets. A cheminformatics analysis protocol was created to identify chemical signatures of compounds present in EOs capable of interfering with typical targets of insecticides. Three of our clusters presented strong respective signatures for JH-like, Steroids-like and biogenic-amines-like structures, all of them with reported anti-insecticidal effects. Case studies highlight the participation of juvenile hormone-specific proteins (JHBP and MET) and the octopamine receptor at agonist conformation (OctpR ago) as major targets for EOs of typical Brazilian plants. In vivo application of leave’s EOs from Baccharis dracunculifolia on blowflies led to dose-response symptoms in adults, larvae and hatching consonants with such signatures. Taking it all together, the present study points out the success of a promising methodology to identify insecticidal pharmacophore signatures on plants' EOs, which can be of high value for the bioprospection of new natural products and molecules with agro and health interests.