Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling
Honeybees, essential pollinators for maintaining biodiversity, are experiencing a sharp population decline, which has become a pressing environmental concern. Among the factors implicated in this decline, neonicotinoid pesticides, particularly those belonging to the fourth generation, have been the...
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| Language: | English |
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Elsevier
2025-01-01
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| Series: | Ecotoxicology and Environmental Safety |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0147651325000557 |
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| author | Xiangshuai Li Shiyu Li Yang Liu Li Cui Daibin Yang Shuning Chen Xusheng Shao Huizhu Yuan Xiaojing Yan |
| author_facet | Xiangshuai Li Shiyu Li Yang Liu Li Cui Daibin Yang Shuning Chen Xusheng Shao Huizhu Yuan Xiaojing Yan |
| author_sort | Xiangshuai Li |
| collection | DOAJ |
| description | Honeybees, essential pollinators for maintaining biodiversity, are experiencing a sharp population decline, which has become a pressing environmental concern. Among the factors implicated in this decline, neonicotinoid pesticides, particularly those belonging to the fourth generation, have been the focus of extensive scrutiny due to their potential risks to honeybees. This study investigates the molecular basis of these risks by examining the binding interactions between Apis mellifera L. chemosensory protein 3 (AmelCSP3) and neonicotinoids with a cis-oxygen bridge heterocyclic structure. Employing surface plasmon resonance (SPR) in conjunction with multispectral techniques and molecular modeling, this study meticulously analyzed the binding affinity, specificity, and kinetics under conditions that simulate real-world exposure scenarios. Key parameters such as the number of binding sites (n), binding constants (Ka), dissociation constants (KD), and binding distances (r) were quantitatively assessed. The findings revealed that hydrogen bonding and hydrophobic interactions serve as the primary forces driving the binding process, with fluorescence quenching mechanisms involving both dynamic and static interactions. Molecular docking and dynamics simulations further illustrated the stability of these interactions within the active site of the protein. Of particular interest, cis-structured neonicotinoids demonstrated distinct binding characteristics compared to their trans-structured counterparts, including an inverse relationship between the binding constant and temperature. These findings offer critical insights for the design of cis-structured neonicotinoid compounds that are safer for pollinators, thus reducing the impact on non-target organisms such as bees. Furthermore, this research enhances the understanding of the interaction mechanisms between cis-structured neonicotinoid substances and honeybee proteins, providing a foundation for future studies on the environmental safety of these compounds. |
| format | Article |
| id | doaj-art-ce2020d69f3f4ebb877321c9f53df002 |
| institution | Kabale University |
| issn | 0147-6513 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Ecotoxicology and Environmental Safety |
| spelling | doaj-art-ce2020d69f3f4ebb877321c9f53df0022025-02-12T05:30:04ZengElsevierEcotoxicology and Environmental Safety0147-65132025-01-01290117719Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modelingXiangshuai Li0Shiyu Li1Yang Liu2Li Cui3Daibin Yang4Shuning Chen5Xusheng Shao6Huizhu Yuan7Xiaojing Yan8State Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, ChinaState Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, ChinaState Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, ChinaState Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, ChinaState Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, ChinaState Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, ChinaShanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China; Corresponding authors.State Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, China; Corresponding authors.State Key Laboratory for Biology of Plant Diseases and Insect Pests, Institute of Plant Protection, Chinese Academy of Agricultural Sciences, Beijing 100193, China; Corresponding authors.Honeybees, essential pollinators for maintaining biodiversity, are experiencing a sharp population decline, which has become a pressing environmental concern. Among the factors implicated in this decline, neonicotinoid pesticides, particularly those belonging to the fourth generation, have been the focus of extensive scrutiny due to their potential risks to honeybees. This study investigates the molecular basis of these risks by examining the binding interactions between Apis mellifera L. chemosensory protein 3 (AmelCSP3) and neonicotinoids with a cis-oxygen bridge heterocyclic structure. Employing surface plasmon resonance (SPR) in conjunction with multispectral techniques and molecular modeling, this study meticulously analyzed the binding affinity, specificity, and kinetics under conditions that simulate real-world exposure scenarios. Key parameters such as the number of binding sites (n), binding constants (Ka), dissociation constants (KD), and binding distances (r) were quantitatively assessed. The findings revealed that hydrogen bonding and hydrophobic interactions serve as the primary forces driving the binding process, with fluorescence quenching mechanisms involving both dynamic and static interactions. Molecular docking and dynamics simulations further illustrated the stability of these interactions within the active site of the protein. Of particular interest, cis-structured neonicotinoids demonstrated distinct binding characteristics compared to their trans-structured counterparts, including an inverse relationship between the binding constant and temperature. These findings offer critical insights for the design of cis-structured neonicotinoid compounds that are safer for pollinators, thus reducing the impact on non-target organisms such as bees. Furthermore, this research enhances the understanding of the interaction mechanisms between cis-structured neonicotinoid substances and honeybee proteins, providing a foundation for future studies on the environmental safety of these compounds.http://www.sciencedirect.com/science/article/pii/S0147651325000557Chemosensory proteinNeonicotinoidSurface plasmon resonanceMultispectroscopyMolecular modeling |
| spellingShingle | Xiangshuai Li Shiyu Li Yang Liu Li Cui Daibin Yang Shuning Chen Xusheng Shao Huizhu Yuan Xiaojing Yan Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling Ecotoxicology and Environmental Safety Chemosensory protein Neonicotinoid Surface plasmon resonance Multispectroscopy Molecular modeling |
| title | Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling |
| title_full | Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling |
| title_fullStr | Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling |
| title_full_unstemmed | Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling |
| title_short | Molecular mechanisms of cis-oxygen bridge neonicotinoids to Apis mellifera Linnaeus chemosensory protein: Surface plasmon resonance, multiple spectroscopy techniques, and molecular modeling |
| title_sort | molecular mechanisms of cis oxygen bridge neonicotinoids to apis mellifera linnaeus chemosensory protein surface plasmon resonance multiple spectroscopy techniques and molecular modeling |
| topic | Chemosensory protein Neonicotinoid Surface plasmon resonance Multispectroscopy Molecular modeling |
| url | http://www.sciencedirect.com/science/article/pii/S0147651325000557 |
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