INVESTIGATION OF LIGAND BINDING MODES FROM THE PHEROMONE BINDING PROTEIN OF SILKWORM THROUGH MOLECULAR DOCKING

Abstract

Insecticides are commonly used in pest control in crops. However, although they are efficient for the vast majority of insects, they can cause resistance in some species, are harmful to human health, can eliminate beneficial insects, and can contaminate river and spring water. Thus, the technology has been based on the use of pheromones to control and monitor pests in different crops. This is a safe and rational method with potential for use in integrated pest management programs, as it enables a significant reduction or even elimination of the use of pesticides in crops. Insect pheromone perception occurs through a complex series of events and there are proteins called odorant binding proteins that aid in the capture and transport of pheromones to receptors. In this work, the target was the silkworm pheromone binding protein (PDB ID: 1DQE), which acts on the insect organism. In addition, 52 distinct ligands found on The Pherobase platform were tested by molecular docking as potential candidates to inhibit this protein. Preliminary results show that 12 of the 52 ligands tested had lower binding energy than docking with the original ligand (HEXADECA-10,12-DIEN-1-OL) and could be experimentally tested for inhibitory activity.