Screening of broad spectrum natural pesticides against conserved target arginine kinase in cotton pests by molecular modeling |
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| Authors: | Seethalakshmi Sakthivel Chandrasekar Raman |
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| Affiliation: | 1. Entomoinformatics Lab, School of Bioengineering, SRM University, Kattankulathur, Tamilnadu 603203, India;2. Department of Genetic Engineering, School of Bioengineering, SRM University, Kattankulathur, Tamilnadu 603203, India;3. Department of Biochemistry and Molecular Biophysics, Kansas State University, Manhattan, KS 66506, USA |
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| Abstract: | Cotton is an economically important crop and its production is challenged by the diversity of pests and related insecticide resistance. Identification of the conserved target across the cotton pest will help to design broad spectrum insecticide. In this study, we have identified conserved sequences by Expressed Sequence Tag profiling from three cotton pests namely Aphis gossypii, Helicoverpa armigera, and Spodoptera exigua. One target protein arginine kinase having a key role in insect physiology and energy metabolism was studied further using homology modeling, virtual screening, molecular docking, and molecular dynamics simulation to identify potential biopesticide compounds from the Zinc natural database. We have identified four compounds having excellent inhibitor potential against the identified broad spectrum target which are highly specific to invertebrates. |
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| Keywords: | cotton insecticide resistance Aphis gossypii Helicoverpa armigera Spodoptera exigua expressed sequence tags orthologous target arginine kinase HTVS molecular dynamics |
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