Molecular modelling approaches to identify potential targets for insect control

Olfaction is perhaps the most important singular component of insect behaviour. It is, therefore, a legitimate biotechnological target for the control of agricultural insect pests and/or vectors for the transmission of human diseases resulting in an annual death toll of millions. Odorant binding proteins (OBPs) are an ubiquitous component of the insect olfactory system. They are found at very high concentrations (~10mM) in the insect antennae are thought to solubilise odourant molecules, transport and deliver them to olfactory receptors. Although they are believed to play an important role in olfactory receptor activation, the precise mechanism by means of which they do so remain highly speculative. Little is known about the interaction of OBPs with specific receptors and the mode of delivery of odorant molecules to the receptor. Computational studies can provide valuable insights enabling the prediction of binding affinities and selectivities of OBPs to pheromones and other semiochemicals, as well as identify “hot spots” for ligand binding for structure-based design of compounds with a potential to disrupt olfactory behaviour.