Deciphering Chemical Cues of Pinus halepensis Infestation by the Pine Processionary Moth: Phytochemical Analysis and Computational Insights into Essential Oil Component Interactions with Insect Odorant Binding Protein
Abstract
Background The pine processionary moth, Thaumetopoea pityocampa, is a major defoliator of pine forests in the Mediterranean, notably affecting coniferous forests in Algeria. Insect odorant binding proteins (OBPs) play a crucial role in detecting pheromones and identifying host plants and oviposition sites. This study aimed to analyze the essential oils from both infested and healthy needles of Pinus halepensis and to investigate the role of GOBP2 in detecting plant volatiles through computational methods. Material and Methods Essential oils from infested and healthy Pinus halepensis needles were analyzed using gas chromatography-mass spectrometry (GC-MS). The interaction between these volatiles and GOBP2 was explored through molecular docking using SwissDock, and the stability of the top-scoring docked complexes was evaluated with molecular dynamics simulations via the iMODS server. Results The analysis indicated an increase in monoterpenes and a decrease in sesquiterpenes and diterpenes in infested trees. Among the 44 volatiles with increased production, 16 compounds, including Methyl 7,13,15-abietatrienoate, Abietadiene, Palustral γ-Eudesmol, β-Copaene, Phenethyl 2-furoate, trans-Cadina-1(6),4-diene, α-Eudesmol, Phenyl ethyl 3-methyl-butanoate, Phenethyl 2-methylbutanoate, Lavandulyl acetate, β-Elemene, Linalool acetate, Cyclosativene, cis-Linalool oxide, and Linalool, showed favorable interactions with the hydrophobic cavity of BmorGOBP2. Molecular dynamics simulations revealed that the complexes with Abietadiene and trans-Cadina-1(6),4-diene exhibited the highest stability. Conclusion The findings of this study provide valuable insights that could inform the development of pest management strategies targeting Thaumetopoea pityocampa.
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BibTeX
@misc{abla2026deciphering,
title = {{Deciphering Chemical Cues of Pinus halepensis Infestation by the Pine Processionary Moth: Phytochemical Analysis and Computational Insights into Essential Oil Component Interactions with Insect Odorant Binding Protein}},
author = {Safia Abla and Wafa Tachoua and Mustapha Mohamed Abou and Farid Chebrouk and Wafa TACHOUA},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15009506/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009506/v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - Deciphering Chemical Cues of Pinus halepensis Infestation by the Pine Processionary Moth: Phytochemical Analysis and Computational Insights into Essential Oil Component Interactions with Insect Odorant Binding Protein
AU - Safia Abla
AU - Wafa Tachoua
AU - Mustapha Mohamed Abou
AU - Farid Chebrouk
AU - Wafa TACHOUA
PY - 2026
DA - 2026/09/27
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009506/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009506/v1
AB - Background The pine processionary moth, Thaumetopoea pityocampa, is a major defoliator of pine forests in the Mediterranean, notably affecting coniferous forests in Algeria. Insect odorant binding proteins (OBPs) play a crucial role in detecting pheromones and identifying host plants and oviposition sites. This study aimed to analyze the essential oils from both infested and healthy needles of Pinus halepensis and to investigate the role of GOBP2 in detecting plant volatiles through computational methods. Material and Methods Essential oils from infested and healthy Pinus halepensis needles were analyzed using gas chromatography-mass spectrometry (GC-MS). The interaction between these volatiles and GOBP2 was explored through molecular docking using SwissDock, and the stability of the top-scoring docked complexes was evaluated with molecular dynamics simulations via the iMODS server. Results The analysis indicated an increase in monoterpenes and a decrease in sesquiterpenes and diterpenes in infested trees. Among the 44 volatiles with increased production, 16 compounds, including Methyl 7,13,15-abietatrienoate, Abietadiene, Palustral γ-Eudesmol, β-Copaene, Phenethyl 2-furoate, trans-Cadina-1(6),4-diene, α-Eudesmol, Phenyl ethyl 3-methyl-butanoate, Phenethyl 2-methylbutanoate, Lavandulyl acetate, β-Elemene, Linalool acetate, Cyclosativene, cis-Linalool oxide, and Linalool, showed favorable interactions with the hydrophobic cavity of BmorGOBP2. Molecular dynamics simulations revealed that the complexes with Abietadiene and trans-Cadina-1(6),4-diene exhibited the highest stability. Conclusion The findings of this study provide valuable insights that could inform the development of pest management strategies targeting Thaumetopoea pityocampa.
ER -