title: Structure-based discovery of potentially active semiochemicals for Cydia pomonella (L.).
abstract: The development of physiologically active semiochemicals is largely limited by the labor-consuming searching process. How to screen active semiochemicals efficiently is of significance to the extension of behavior regulation in pest control. Here pharmacophore modeling and shape-based virtual screening were combined to predict candidate ligands for Cydia pomonella pheromone binding protein 1 (CpomPBP1). Out of the predicted compounds, ETrME displayed the highest affinity to CpomPBP1. Further studies on the interaction between CpomPBP1 and ETrME, not only depicted the binding mode, but also revealed residues providing negative and positive contributions to the ETrME binding. Moreover, key residues involved in interacting with ETrME of CpomPBP1 were determined as well. These findings were significant to providing insights for the future searching and optimization of active semiochemicals.
authors.affiliation: Key Laboratory of Plant Protection Resources &Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling 712100, Shaanxi, China.|Department of Medicinal Chemistry, School of Pharmacy, Fourth Military Medical University, Xi'an 710032, Shaanxi, China.
authors.forename: Jiyuan
authors.initials: J
authors.lastname: Liu
authors.affiliation: Key Laboratory of Plant Protection Resources &Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling 712100, Shaanxi, China.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Tian
authors.affiliation: Key Laboratory of Plant Protection Resources &Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling 712100, Shaanxi, China.
authors.forename: Yalin
authors.initials: Y
authors.lastname: Zhang
mesh_terms: D000818:Animals; D002352:Carrier Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D019476:Insect Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D009036:Moths / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D010675:Pheromones / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D013329:Structure-Activity Relationship
chemical_list: D002352:Carrier Proteins; D019476:Insect Proteins; D010675:Pheromones; C403713:pheromone binding protein, insect