title: Virtual Screening of Plant Volatile Compounds Reveals a High Affinity of Hylamorpha elegans (Coleoptera: Scarabaeidae) Odorant-Binding Proteins for Sesquiterpenes From Its Native Host.
abstract: Hylamorpha elegans(Burmeister) is a native Chilean scarab beetle considered to be a relevant agricultural pest to pasture and cereal and small fruit crops. Because of their cryptic habits, control with conventional methods is difficult; therefore, alternative and environmentally friendly control strategies are highly desirable. The study of proteins that participate in the recognition of odorants, such as odorant-binding proteins (OBPs), offers interesting opportunities to identify new compounds with the potential to modify pest behavior and computational screening of compounds, which is commonly used in drug discovery, may help to accelerate the discovery of new semiochemicals. Here, we report the discovery of four OBPs inH. elegans as well as six new volatiles released by its native host Nothofagus obliqua(Mirbel). Molecular docking performed between OBPs and new and previously reported volatiles from N. oblique revealed the best binding energy values for sesquiterpenic compounds. Despite remarkable divergence at the amino acid level, three of the four OBPs evaluated exhibited the best interaction energy for the same ligands. Molecular dynamics investigation reinforced the importance of sesquiterpenes, showing that hydrophobic residues of the OBPs interacted most frequently with the tested ligands, and binding free energy calculations demonstrated van der Waals and hydrophobic interactions to be the most important. Altogether, the results suggest that sesquiterpenes are interesting candidates for in vitro and in vivo assays to assess their potential application in pest management strategies.
authors.affiliation: Millennium Nucleus Centre in Molecular Ecology and Evolutionary Applications in Agroecosystems, Instituto de Ciencias Biológicas, Universidad de Talca, 2 Norte 685, Talca, Chile (angelica.gonzalez@utalca.cl; rupalma@utalca.cl; clramirez@utalca.cl), rupalma@utalca.cl.
authors.forename: Angélica
authors.initials: A
authors.lastname: González-González
authors.affiliation: Millennium Nucleus Centre in Molecular Ecology and Evolutionary Applications in Agroecosystems, Instituto de Ciencias Biológicas, Universidad de Talca, 2 Norte 685, Talca, Chile (angelica.gonzalez@utalca.cl; rupalma@utalca.cl; clramirez@utalca.cl), rupalma@utalca.cl.
authors.forename: Rubén
authors.initials: R
authors.lastname: Palma-Millanao
authors.affiliation: Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago, Chile (osvyanezosses@gmail.com).
authors.forename: Osvaldo
authors.initials: O
authors.lastname: Yáñez
authors.affiliation: Instituto de Ciencias Biológicas, Universidad de Talca, Dos Norte 685, 3465548 Talca, Chile (mrojasr@alumnos.utalca.cl), and.
authors.forename: Maximiliano
authors.initials: M
authors.lastname: Rojas
authors.affiliation: Laboratorio de Ecología Química, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Av. Francisco Salazar, 01145 Temuco, Chile (ana.mutis@ufrontera.cl; h.venthur01@ufromail.cl; andres.quiroz@ufrontera.cl).
authors.forename: Ana
authors.initials: A
authors.lastname: Mutis
authors.affiliation: Laboratorio de Ecología Química, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Av. Francisco Salazar, 01145 Temuco, Chile (ana.mutis@ufrontera.cl; h.venthur01@ufromail.cl; andres.quiroz@ufrontera.cl).
authors.forename: Herbert
authors.initials: H
authors.lastname: Venthur
authors.affiliation: Laboratorio de Ecología Química, Departamento de Ciencias Químicas y Recursos Naturales, Universidad de La Frontera, Av. Francisco Salazar, 01145 Temuco, Chile (ana.mutis@ufrontera.cl; h.venthur01@ufromail.cl; andres.quiroz@ufrontera.cl).
authors.forename: Andrés
authors.initials: A
authors.lastname: Quiroz
authors.affiliation: Millennium Nucleus Centre in Molecular Ecology and Evolutionary Applications in Agroecosystems, Instituto de Ciencias Biológicas, Universidad de Talca, 2 Norte 685, Talca, Chile (angelica.gonzalez@utalca.cl; rupalma@utalca.cl; clramirez@utalca.cl).
authors.forename: Claudio C
authors.initials: CC
authors.lastname: Ramírez
mesh_terms: D000818:Animals; D001483:Base Sequence; D001517:Coleoptera / Q000235:genetics / Q000378:metabolism*; D029962:Fagaceae / Q000737:chemistry*; D005260:Female; D008024:Ligands; D008297:Male; D062105:Molecular Docking Simulation / Q000379:methods; D008969:Molecular Sequence Data; D010572:Pest Control, Biological; D016133:Polymerase Chain Reaction; D018035:Receptors, Odorant / Q000235:genetics / Q000378:metabolism*; D012717:Sesquiterpenes / Q000378:metabolism*; D055549:Volatile Organic Compounds / Q000302:isolation & purification*
chemical_list: D008024:Ligands; D018035:Receptors, Odorant; D012717:Sesquiterpenes; D055549:Volatile Organic Compounds
keywords: MM/GBSA; Nothofagus obliqua; insect olfaction; molecular dynamics; protein prediction