In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives

Auteurs

  • Damião Sampaio de Sousa Universidade Estadual do Ceará, Brazil https://orcid.org/0000-0003-2425-8228
  • Anthony Barbosa Belarmino Universidade Estadual do Ceará, Brazil https://orcid.org/0000-0002-5123-3248
  • Victor Moreira de Oliveira Universidade Estadual do Ceará, Brazil
  • Francisco Rogênio da Silva Mendes Universidade Estadual do Ceará, Brazil
  • Emmanuel Silva Marinho Universidade Estadual do Ceará, Brazil
  • Gabrielle Silva Marinho Universidade Estadual do Ceará, Brazil

DOI :

https://doi.org/10.18540/jcecvl9iss10pp16863

Mots-clés :

Ecotoxicology. Rotenoids. Molecular docking. In silico.

Résumé

The rotenoids are compounds widely disseminated in the agro-industrial and chemical-pharmacological sectors due to their structural constitution and versatility in biological activities, however, these present toxic activity for fish. Thus, the objective of this study is an in silico (eco)toxicological investigation of synthetic halogenated and oxygenated rotenoids with the use of aquatic bioindicators and molecular docking aiming to understand the biochemical behavior and environmental dynamics of these compounds. Therefore, it is inferred that the synthetic rotenoids denoted toxicological response at the chronic level made possible through physicochemical data and correlations between environmental dynamics, notwithstanding, the molecular coupling data corroborated with ecotoxicological assay enabling the rotenoids present bio-concentrative tendencies along the trophic chain causing deleterious effects in more developed organisms. Thus, the study is at an initial level, which enables new approaches in vitro and in vivo models for improvement and development of this study.

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Publiée

2023-12-30

Comment citer

Sousa, D. S. de, Belarmino, A. B., Oliveira, V. M. de, Mendes, F. R. da S., Marinho, E. S., & Marinho, G. S. (2023). In silico (Eco)toxicology and molecular docking of halogenated and oxygenated rotenoid derivatives. The Journal of Engineering and Exact Sciences, 9(10), 16863. https://doi.org/10.18540/jcecvl9iss10pp16863

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General Articles