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In Silico Study of the Resistance to Organophosphorus Pesticides Associated with Point Mutations in Acetylcholinesterase of Lepidoptera: B. mandarina, B. mori, C. auricilius, C. suppressalis, C. pomonella, H. armígera, P. xylostella, S. frugiperda, and S. litura

1
Laboratorio de Biotecnología Farmacéutica, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Reynosa 88710, Mexico
2
Departamento de Botánica, Universidad Autónoma Agraria Antonio Narro, Saltillo 25315, Mexico
3
Departamento de Ingeniería Bioquímica, Unidad Académica Multidisciplinaria Mante, Universidad Autónoma de Tamaulipas, Mante 89840, Mexico
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2019, 20(10), 2404; https://doi.org/10.3390/ijms20102404
Received: 22 March 2019 / Revised: 2 May 2019 / Accepted: 13 May 2019 / Published: 15 May 2019
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Abstract

An in silico analysis of the interaction between the complex-ligands of nine acetylcholinesterase (AChE) structures of Lepidopteran organisms and 43 organophosphorus (OPs) pesticides with previous resistance reports was carried out. To predict the potential resistance by structural modifications in Lepidoptera insects, due to proposed point mutations in AChE, a broad analysis was performed using computational tools, such as homology modeling and molecular docking. Two relevant findings were revealed: (1) Docking results give a configuration of the most probable spatial orientation of two interacting molecules (AChE enzyme and OP pesticide) and (2) a predicted ΔGb. The mutations evaluated in the form 1 acetylcholinesterase (AChE-1) and form 2 acetylcholinesterase (AChE-2) structures of enzymes do not affect in any way (there is no regularity of change or significant deviations) the values of the binding energy (ΔGb) recorded in the AChE–OPs complexes. However, the mutations analyzed in AChE are associated with a structural modification that causes an inadequate interaction to complete the phosphorylation of the enzyme. View Full-Text
Keywords: acetylcholinesterase; resistance; organophosphorus; pesticides; molecular modeling; lepidopterous; insects acetylcholinesterase; resistance; organophosphorus; pesticides; molecular modeling; lepidopterous; insects
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Reyes-Espinosa, F.; Méndez-Álvarez, D.; Pérez-Rodríguez, M.A.; Herrera-Mayorga, V.; Juárez-Saldivar, A.; Cruz-Hernández, M.A.; Rivera, G. In Silico Study of the Resistance to Organophosphorus Pesticides Associated with Point Mutations in Acetylcholinesterase of Lepidoptera: B. mandarina, B. mori, C. auricilius, C. suppressalis, C. pomonella, H. armígera, P. xylostella, S. frugiperda, and S. litura. Int. J. Mol. Sci. 2019, 20, 2404.

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