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

Maria José G. Fernandes; Renato B. Pereira; Ana Rita O. Rodrigues; Tatiana F. Vieira; A. Gil Fortes; David M. Pereira; Sérgio F. Sousa; Elisabete M. S. Castanheira; M. Sameiro Gonçalves

doi:10.20944/preprints202208.0126.v1

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preprints.org > chemistry and materials science > applied chemistry > doi: 10.20944/preprints202208.0126.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

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

Maria José G. Fernandes

Renato B. Pereira

Ana Rita O. Rodrigues

Elisabete M. S. Castanheira

M. Sameiro Gonçalves

Version 1 : Received: 3 August 2022 / Approved: 5 August 2022 / Online: 5 August 2022 (14:43:22 CEST)

How to cite: Fernandes, M. J. G.; Pereira, R. B.; Rodrigues, A. R. O.; Vieira, T. F.; Fortes, A. G.; Pereira, D. M.; Sousa, S. F.; Castanheira, E. M. S.; Gonçalves, M. S. Encapsulation Studies and In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives. Preprints 2022, 2022080126. https://doi.org/10.20944/preprints202208.0126.v1 Fernandes, M. J. G.; Pereira, R. B.; Rodrigues, A. R. O.; Vieira, T. F.; Fortes, A. G.; Pereira, D. M.; Sousa, S. F.; Castanheira, E. M. S.; Gonçalves, M. S. Encapsulation Studies and In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives. Preprints 2022, 2022080126. https://doi.org/10.20944/preprints202208.0126.v1

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MDPI and ACS Style

Fernandes, M. J. G.; Pereira, R. B.; Rodrigues, A. R. O.; Vieira, T. F.; Fortes, A. G.; Pereira, D. M.; Sousa, S. F.; Castanheira, E. M. S.; Gonçalves, M. S. Encapsulation Studies and In Silico Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives. Preprints 2022, 2022080126. https://doi.org/10.20944/preprints202208.0126.v1

APA Style

Fernandes, M. J. G., Pereira, R. B., Rodrigues, A. R. O., Vieira, T. F., Fortes, A. G., Pereira, D. M., Sousa, S. F., Castanheira, E. M. S., & Gonçalves, M. S. (2022). Encapsulation Studies and <em>In Silico</em> Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives. Preprints. https://doi.org/10.20944/preprints202208.0126.v1

Chicago/Turabian Style

Fernandes, M. J. G., Elisabete M. S. Castanheira and M. Sameiro Gonçalves. 2022 "Encapsulation Studies and <em>In Silico</em> Identification of Protein Targets Associated to the Insecticide Activity of Eugenol Derivatives" Preprints. https://doi.org/10.20944/preprints202208.0126.v1

Abstract

The eugenol derivative, ethyl 4-(2-methoxy-4-(oxiran-2-ylmethyl)phenoxy)butanoate 1, with promising insecticidal capability was encapsulated in liposomal formulations of egg-phosphatidylcholine/cholesterol (Egg-PC:Ch) 70:30 and of 100% dioleoylphosphatidylglycerol (DOPG). Compound-loaded Egg-PC:Ch liposomes exhibit small hydrodynamic diameters (below 100 nm), high encapsulation efficiency (88.8% ± 2.7%), higher stability and a more efficient compound release, being chosen for assays in Sf9 insect cells. Compound 1 elicited a loss of cell viability up to 80% after 72h of incubation. Relevantly, encapsulation maintained the toxicity of compound 1 towards insect cells, while it lowered toxicity towards human cells, thus showing the selectivity of the system. Structure based inverted virtual screening was used to predict the most likely targets and molecular dynamics simulations and free energy calculations were used to demonstrate that this molecule can form a stable complex with insect odorant binding proteins and/or acetylcholinesterase.

Keywords

Eugenol; Essential oils; Nanoencapsulation; Biopesticides; Insecticides; Odorant binding proteins; Inverted virtual screening

Subject

Chemistry and Materials Science, Applied Chemistry

Copyright: 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.

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