Atomistic details on the mechanism of organophosphates resistance in insects: Insights from homology modeling, docking and molecular dynamic simulation
| Autor: | Solmaz Khani, Mohabbat Ansari, Sajad Moradi, Mohsen Shahlaei |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
biology
Organophosphate Wild type Active site 02 engineering and technology Computational biology Pesticide 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry.chemical_compound Molecular dynamics chemistry Docking (molecular) Chlorpyrifos Materials Chemistry biology.protein Homology modeling Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 276:59-66 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2018.11.152 |
| Popis: | Organophosphates are one of the most successful chemical pesticides that have been used over 70 years to control various pests whether in agriculture or in human health. The development of resistance to chemical pesticides has serious negative impact on human life, economically, healthfully or environmentally. In this research, the resistance of Tuta Absoluta to organophosphate Chlorpyrifos was investigated using computational methods in molecular and atomic details. The wild type and mutated acetylcholine esterase were prepared based on the available data using homology modeling and its structural changes before and after mutations were investigated using molecular dynamics simulation approaches. The results indicate that the mutations occurred in both the active site cavity and its inferior area, the Protein gorge region. Gorge's mutations cause the entrance valve to become narrower and active site mutations also prevent the correct binding to be strung enough of the insecticide to the active site. These results show that in order to overcome the resistance and when designing new compounds, in addition to considering active site changes, it is necessary to consider the size of the molecule as well. |
| Databáze: | OpenAIRE |
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