Structural insights into Cydia pomonella pheromone binding protein 2 mediated prediction of potentially active semiochemicals.

ABSTRACT: Given the advantages of behavioral disruption application in pest control and the damage of Cydia pomonella, due progresses have not been made in searching active semiochemicals for codling moth. In this research, 31 candidate semiochemicals were ranked for their binding potential to Cydia pomonella pheromone binding protein 2 (CpomPBP2) by simulated docking, and this sorted result was confirmed by competitive binding assay. This high predicting accuracy of virtual screening led to the construction of a rapid and viable method for semiochemicals searching. By reference to binding mode analyses, hydrogen bond and hydrophobic interaction were suggested to be two key factors in determining ligand affinity, so is the length of molecule chain. So it is concluded that semiochemicals of appropria

SUBMITTER: Tian Z 

PROVIDER: S-EPMC4772377 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature