Virtual Screening Of Furanoyacetylene Compounds For Pest Management Of Spodoptera Frugiperda J.E. Smith
Keywords:
Fall Armyworm, Furanoyacetylene Compounds, Molecular Docking, ADMET Analysis, Integrated Pest Management
Abstract
The fall armyworm, Spodoptera frugiperda, poses a significant threat to global agriculture, causing substantial yield losses and economic damage to major crops, such as maize, cotton, rice, and sorghum. Traditional pesticide management strategies are becoming increasingly ineffective because of pest resistance, necessitating the development of novel control agents. This study explored the potential of furanoyacetylene compounds as new insecticides using in silico molecular docking and absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. The compounds were evaluated for their binding affinities to six target proteins critical for the development and metabolism of S. frugiperda. The results showed that wyerone exhibited the highest binding affinity and pan-active properties, indicating a broad-spectrum pesticidal potential. Panaxynol exhibited the best overall ADMET profile, suggesting favorable pharmacokinetic properties and safety. These findings highlight the potential of furanoyacetylene compounds as effective and environmentally sustainable biopesticides, warranting further experimental validation for integrated pest management strategies against Spodoptera frugiperda.
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12. Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S., & Karplus, M. (1983). CHARMM: A program for macromolecular energy, minimization, and dynamics calculations. J Comput Chem, 4(2), 187-217. https://doi.org/10.1002/jcc.540040211
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14. Carvalho, R. A., Omoto, C., Field, L. M., Williamson, M. S., & Bass, C. (2013). Investigating the molecular mechanisms of organophosphate and pyrethroid resistance in the fall armyworm Spodoptera frugiperda. PLoS One, 8(4), e62268.
15. Changkeb, V., Nobsathian, S., Coustau, C., Bullangpoti, V., & Le Goff, G. (2023). Insecticidal efficacy and potential of Combretum trifoliatum Vent. (Myrtales: Combretaceae) extracts in controlling Spodoptera frugiperda (J.E. Smith) (Lepidoptera: Noctuidae). Pest Management Science, 79(12), 4868–4878. https://doi.org/10.1002/ps.7688
16. Chen, H., Li, Y., Zhang, Z., Zhu, S., Yang, L., Huang, S., Liu, P., Zhou, J., & Xu, H. (2023). Enhanced Insecticidal Activity of Chlorfenapyr against Spodoptera frugiperda by Reshaping the Intestinal Microbial Community and Interfering with the Metabolism of Iron-Based Metal-Organic Frameworks. ACS Applied Materials & Interfaces, 15(30), 36036–36051. https://doi.org/10.1021/acsami.3c07598
17. Chen, H., Li, Y., Zhang, Z., Zhu, S., Yang, L., Huang, S., Liu, P., Zhou, J., & Xu, H. (2023). Enhanced Insecticidal Activity of Chlorfenapyr against Spodoptera frugiperda by Reshaping the Intestinal Microbial Community and Interfering with the Metabolism of Iron-Based Metal-Organic Frameworks. ACS Applied Materials & Interfaces, 15(30), 36036–36051. https://doi.org/10.1021/acsami.3c07598
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19. Christensen, L. P., & Brandt, K. (2006). Bioactive polyacetylenes in food plants of the Apiaceae family: occurrence, bioactivity and analysis. Journal of Pharmaceutical and Biomedical Analysis, 41(3), 683-693.
20. Dambach, D. M., Hanzlik, R. P., Fafowora, O., &Kalgutkar, A. S. (2003). Drug-induced liver injury: mechanisms and prediction. Toxicol Pathol, 31(2), 243-250. https://doi.org/10.1080/01926230390194975
21. Desneux, N., Decourtye, A., &Delpuech, J. M. (2007). The sublethal effects of pesticides on beneficial arthropods. Annual Review of Entomology, 52, 81-106.
22. Després, L., David, J. P., & Gallet, C. (2007). The evolutionary ecology of insect resistance to plant chemicals. Trends in Ecology & Evolution, 22(6), 298-307.
23. Durand, K., An, H., & Nam, K. (2024). Invasive fall armyworms are corn strain. Scientific Reports, 14(1). https://doi.org/10.1038/s41598-024-56301-0
24. Garrod, B., Lewis, B. G., & Coxon, D. T. (1978). Cis-heptadeca-1, 9-diene-4, 6-diyne-3, 8-diol, an antifungal polyacetylene from carrot root tissue. Physiological Plant Pathology, 13(2), 241-246.
25. Gonzalez-Cabrera, J., Mollá, O., Montón, H., & Urbaneja, A. (2011). Efficacy of Bacillus thuringiensis (Berliner) in controlling the tomato borer, Tuta absoluta (Meyrick) (Lepidoptera: Gelechiidae). BioControl, 56(1), 71-80.
26. Gouin, A., Bretaudeau, A., Nam, K., Gimenez, S., Aury, J. M., Duvic, B., ... &d'Alençon, E. (2017). Two genomes of highly polyphagous lepidopteran pests (Spodoptera frugiperda, Noctuidae) with different host-plant ranges. Scientific Reports, 7(1), 11816.
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How to Cite
Muthu Sheeba M, Sathyananth M, Pramely R, & Leon Stephan Raj T. (1). Virtual Screening Of Furanoyacetylene Compounds For Pest Management Of Spodoptera Frugiperda J.E. Smith. Revista Electronica De Veterinaria, 25(1), 3956-3966. https://doi.org/10.69980/redvet.v25i1.1959
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