Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules
Insects stimulate specific behaviors by correctly recognizing scent molecules in the external environment. <i>Sirex nitobei</i>, a wood-boring wasp species native to Asia with a distribution area that includes the Palaearctic and Oriental regions, is a significant pest of conifers. Focus...
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MDPI AG
2022-08-01
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| Series: | Agronomy |
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| Online Access: | https://www.mdpi.com/2073-4395/12/9/1994 |
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| author | Pingping Guo Enhua Hao Han Li Xi Yang Pengfei Lu Haili Qiao |
| author_facet | Pingping Guo Enhua Hao Han Li Xi Yang Pengfei Lu Haili Qiao |
| author_sort | Pingping Guo |
| collection | DOAJ |
| description | Insects stimulate specific behaviors by correctly recognizing scent molecules in the external environment. <i>Sirex nitobei</i>, a wood-boring wasp species native to Asia with a distribution area that includes the Palaearctic and Oriental regions, is a significant pest of conifers. Focusing on the molecular mechanism of protein-ligand binding, this study resolved the tissue expression profile of CSP4 from <i>S. nitobei</i> (SnitCSP4) and probed its binding properties with target ligands using molecular docking and dynamics simulations to verify the odor recognition function of this protein. The open reading frame (ORF) of SnitCSP4 was 396 bp, encoding 131 amino acids. Tissue expression analysis revealed that <i>SnitCSP4</i> was significantly expressed in female antennae and docking showed that all ligands were bound in hydrophobic cavities and close to many hydrophobic amino acid residues. GLN68 and LEU49 were important amino acid residues for SnitCSP4 to bind various odors, and THR9 was the key ligand-binding site in identifying (-)-globulol in the SnitCSP4. Molecular dynamics verified the docking results, confirming that SnitCSP4 bound well to two sex pheromone molecules, three host plant volatiles, and three symbiotic fungal volatiles, with (Z)-7-heptacosene, (Z)-9-nonacosene, and (-)-globulol binding being the most highly stable. These results mean that SnitCSP4 is critical for insects recognizing scent molecules, providing a favorable molecular basis for regulating the behavioral interactions between <i>S. nitobei</i> and the environment, and offering the possibility of developing new strategies for more environmentally friendly and effective control. |
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| language | English |
| last_indexed | 2024-03-10T01:00:24Z |
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| spelling | doaj.art-28c1a6928a294e38817dc009fd42e46d2023-11-23T14:35:36ZengMDPI AGAgronomy2073-43952022-08-01129199410.3390/agronomy12091994Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent MoleculesPingping Guo0Enhua Hao1Han Li2Xi Yang3Pengfei Lu4Haili Qiao5The Key Laboratory for Silviculture and Conservation of the Ministry of Education, School of Forestry, Beijing Forestry University, Beijing 100083, ChinaThe Key Laboratory for Silviculture and Conservation of the Ministry of Education, School of Forestry, Beijing Forestry University, Beijing 100083, ChinaThe Key Laboratory for Silviculture and Conservation of the Ministry of Education, School of Forestry, Beijing Forestry University, Beijing 100083, ChinaThe Key Laboratory for Silviculture and Conservation of the Ministry of Education, School of Forestry, Beijing Forestry University, Beijing 100083, ChinaThe Key Laboratory for Silviculture and Conservation of the Ministry of Education, School of Forestry, Beijing Forestry University, Beijing 100083, ChinaInstitute of Medicinal Plant Development, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100193, ChinaInsects stimulate specific behaviors by correctly recognizing scent molecules in the external environment. <i>Sirex nitobei</i>, a wood-boring wasp species native to Asia with a distribution area that includes the Palaearctic and Oriental regions, is a significant pest of conifers. Focusing on the molecular mechanism of protein-ligand binding, this study resolved the tissue expression profile of CSP4 from <i>S. nitobei</i> (SnitCSP4) and probed its binding properties with target ligands using molecular docking and dynamics simulations to verify the odor recognition function of this protein. The open reading frame (ORF) of SnitCSP4 was 396 bp, encoding 131 amino acids. Tissue expression analysis revealed that <i>SnitCSP4</i> was significantly expressed in female antennae and docking showed that all ligands were bound in hydrophobic cavities and close to many hydrophobic amino acid residues. GLN68 and LEU49 were important amino acid residues for SnitCSP4 to bind various odors, and THR9 was the key ligand-binding site in identifying (-)-globulol in the SnitCSP4. Molecular dynamics verified the docking results, confirming that SnitCSP4 bound well to two sex pheromone molecules, three host plant volatiles, and three symbiotic fungal volatiles, with (Z)-7-heptacosene, (Z)-9-nonacosene, and (-)-globulol binding being the most highly stable. These results mean that SnitCSP4 is critical for insects recognizing scent molecules, providing a favorable molecular basis for regulating the behavioral interactions between <i>S. nitobei</i> and the environment, and offering the possibility of developing new strategies for more environmentally friendly and effective control.https://www.mdpi.com/2073-4395/12/9/1994tissue-specific expressionbinding characterizationmolecular dynamicsmolecular interactionchemosensory protein<i>Sirex nitobei</i> |
| spellingShingle | Pingping Guo Enhua Hao Han Li Xi Yang Pengfei Lu Haili Qiao Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules Agronomy tissue-specific expression binding characterization molecular dynamics molecular interaction chemosensory protein <i>Sirex nitobei</i> |
| title | Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules |
| title_full | Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules |
| title_fullStr | Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules |
| title_full_unstemmed | Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules |
| title_short | Expression Pattern, Molecular Docking and Dynamics Simulation Analysis of CSP4 from <i>Sirex nitobei</i> Provides Molecular Basis of CSP Bound to Scent Molecules |
| title_sort | expression pattern molecular docking and dynamics simulation analysis of csp4 from i sirex nitobei i provides molecular basis of csp bound to scent molecules |
| topic | tissue-specific expression binding characterization molecular dynamics molecular interaction chemosensory protein <i>Sirex nitobei</i> |
| url | https://www.mdpi.com/2073-4395/12/9/1994 |
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