In silico evaluation of rotenoids extracted from Clitoria fairchildiana against the Aedes aegypti virus

  • Damião Sampaio de Sousa Universidade Estadual do Ceará https://orcid.org/0000-0003-2425-8228
  • Anthony Barbosa Belarmino Universidade Estadual do Ceará
  • Victor Moreira de Oliveira Universidade Estadual do Ceará
  • Francisco Rogenio da Silva Mendes Universidade Estadual do Ceará
  • Márcia Machado Marinho Universidade Estadual do Ceará
  • Gabrielle Silva Marinho Universidade Estadual do Ceará
Palavras-chave: Dengue; molecular docking; neglected diseases; natural compounds; public health.

Resumo

Dengue is an arbovirus that has become a serious public health problem in Brazil, as well as in other tropical regions of the world due to population, economic, political, and social factors that contribute to the proliferation, circulation, and introduction of viral strains in its vectors, the mosquitoes of the genus Aedes. Thus, the objective of this work is to identify molecules extracted from the plant Clitoria fairchildiana that are potentially active against dengue viruses (DENV) enabling the development of a new therapeutic system made possible through an in silico model. The methodological strategy was based on molecular docking that aims the prediction of interaction characteristics between chemical compounds (ligands) and their macromolecular targets when the structures of both (ligand and receptor) considering as validation parameters: calculations of RMSD - Root Mean Square Deviation, the free energy of binding and biochemical interactions formed between the complexes. From this, among the compounds evaluated in this study, it can be inferred that all compounds have inhibitory potential against dengue protein (NS5MTaseDV), especially compounds 9-demethylclitoriacetal and 11-deoxyclitoriacetal, presenting in the analyses two interactions with the protein reference residues. The present study plays an initial character in the screening of new antiviral compounds and the expansion in vitro and in vivo research to effect these compounds.

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Publicado
2024-06-28
Como Citar
Sousa, D. S. de, Belarmino, A. B., Oliveira, V. M. de, Mendes, F. R. da S., Marinho, M. M., & Marinho, G. S. (2024). In silico evaluation of rotenoids extracted from Clitoria fairchildiana against the Aedes aegypti virus. Acta Scientiarum. Biological Sciences, 46(1), e69364. https://doi.org/10.4025/actascibiolsci.v46i1.69364
Seção
Biotecnologia

 

0.6
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0.6
2019CiteScore
 
 
31st percentile
Powered by  Scopus