Virtual screening of plant volatile compounds reveals a high affinity of Hylamorpha elegans (Coleoptera: Scarabaeidae) odorant-binding proteins for sesquiterpenes from its native host

Angélica González-González, Rubén Palma-Millanao, Osvaldo Yáñez, Maximiliano Rojas, Ana Mutis, Herbert Venthur, Andrés Quiroz, Claudio C. Ramírez

Resultado de la investigación: Article

4 Citas (Scopus)

Resumen

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 in H. 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. obliqua 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.

Idioma originalEnglish
Número de artículo33228
PublicaciónJournal of Insect Science
Volumen16
N.º1
DOI
EstadoPublished - 2016
Publicado de forma externa

Huella dactilar

Sesquiterpenes
Beetles
Scarabaeidae
sesquiterpenoids
volatile compounds
Coleoptera
screening
Nothofagus obliqua
energy
pests
Ligands
Pest Control
semiochemicals
molecular dynamics
hydrophobic bonding
Pheromones
fruit crops
Drug Discovery
Molecular Dynamics Simulation
pest management

ASJC Scopus subject areas

  • Medicine(all)
  • Insect Science

Citar esto

González-González, Angélica ; Palma-Millanao, Rubén ; Yáñez, Osvaldo ; Rojas, Maximiliano ; Mutis, Ana ; Venthur, Herbert ; Quiroz, Andrés ; Ramírez, Claudio C. / Virtual screening of plant volatile compounds reveals a high affinity of Hylamorpha elegans (Coleoptera : Scarabaeidae) odorant-binding proteins for sesquiterpenes from its native host. En: Journal of Insect Science. 2016 ; Vol. 16, N.º 1.
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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 in H. 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. obliqua 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.",
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Virtual screening of plant volatile compounds reveals a high affinity of Hylamorpha elegans (Coleoptera : Scarabaeidae) odorant-binding proteins for sesquiterpenes from its native host. / González-González, Angélica; Palma-Millanao, Rubén; Yáñez, Osvaldo; Rojas, Maximiliano; Mutis, Ana; Venthur, Herbert; Quiroz, Andrés; Ramírez, Claudio C.

En: Journal of Insect Science, Vol. 16, N.º 1, 33228, 2016.

Resultado de la investigación: Article

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T1 - Virtual screening of plant volatile compounds reveals a high affinity of Hylamorpha elegans (Coleoptera

T2 - Scarabaeidae) odorant-binding proteins for sesquiterpenes from its native host

AU - González-González, Angélica

AU - Palma-Millanao, Rubén

AU - Yáñez, Osvaldo

AU - Rojas, Maximiliano

AU - Mutis, Ana

AU - Venthur, Herbert

AU - Quiroz, Andrés

AU - Ramírez, Claudio C.

PY - 2016

Y1 - 2016

N2 - 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 in H. 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. obliqua 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.

AB - 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 in H. 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. obliqua 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.

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KW - Molecular dynamics

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KW - Protein prediction

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