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Proceedings

In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives

1
UCIBIO/REQUIMTE, BioSIM—Departamento de Biomedicina, Faculdade de Medicina da Universidade do Porto, Alameda Prof. Hernâni Monteiro, 4200-319 Porto, Portugal
2
Centre of Chemistry, Department of Chemistry, University of Minho, Campus of Gualtar, 4710-057 Braga, Portugal
3
REQUIMTE/LAQV, Laboratory of Pharmacognosy, Department of Chemistry, Faculty of Pharmacy, University of Porto, R. Jorge Viterbo Ferreira, 228, 4050-313 Porto, Portugal
4
Centre of Physics, Department of Physics, University of Minho, Campus of Gualtar, 4710-057 Braga, Portugal
*
Author to whom correspondence should be addressed.
Presented at the 24th International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2020; Available online: https://ecsoc-24.sciforum.net/.
Published: 14 November 2020
The control of insect pests and the need for increased food production due to the world population growth, together with environmental issues associated with synthetic pesticides, has stimulated the development of new and “greener” alternatives, based on natural compounds. Eugenol is a natural compound that is the major component of clove oil. It has demonstrated antimicrobial and antioxidant activity, being also a powerful insecticide. Recently, new eugenol derivatives have been developed, with some molecules displaying increased insecticide activity. One of the difficulties associated with the rational development of new eugenol derivatives with enhanced insecticidal activity lies in the lack of knowledge of the specific protein target responsible for its activity and to the binding conformation of these molecules. Here, we report the application of an integrated molecular modeling—inverted virtual screening protocol of a collection of eugenol derivatives with confirmed insecticide activity against a molecular library of protein targets typically associated with the insecticide activity of natural compounds. The protocol included six different scoring functions from popular docking software alternatives. The results consistently show a marked preference for interaction of the eugenol derivatives with the odorant binding proteins (OBPs) in insect species. Interestingly, OBPs have been regarded as promising targets in the insect periphery nerve system for environmental-friendly approaches in insect pest management. The present results provide clues for the rational development of new eugenol derivatives as bioinsecticides targeting OBPs.
Keywords: biopesticides; eugenol; odorant binding proteins; inverted virtual screening biopesticides; eugenol; odorant binding proteins; inverted virtual screening
MDPI and ACS Style

Vieira, T.F.; Araújo, M.F.; Fernandes, M.J.G.; Pereira, D.M.; Fortes, A.G.; Castanheira, E.M.S.; Gonçalves, M.S.T.; Sousa, S.F. In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives. Chem. Proc. 2021, 3, 138. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08333

AMA Style

Vieira TF, Araújo MF, Fernandes MJG, Pereira DM, Fortes AG, Castanheira EMS, Gonçalves MST, Sousa SF. In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives. Chemistry Proceedings. 2021; 3(1):138. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08333

Chicago/Turabian Style

Vieira, Tatiana F., Maria F. Araújo, Maria José G. Fernandes, David M. Pereira, A. Gil Fortes, Elisabete M. S. Castanheira, M. Sameiro T. Gonçalves, and Sérgio F. Sousa 2021. "In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives" Chemistry Proceedings 3, no. 1: 138. https://0-doi-org.brum.beds.ac.uk/10.3390/ecsoc-24-08333

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