Study of the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2

Autores

  • João Batista De Andrade Neto School of Pharmacy, Laboratory for Bioprospection of Antimicrobial Molecules (LABIMAN), Federal University of Ceará, Fortaleza, CE, Brazil Christus University Center (UNICHRISTUS), Fortaleza, Ceará, Brazil Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil. http://orcid.org/0000-0002-3180-3012
  • Emanuelle Machado Marinho Department of Analytical Chemistry and Physical Chemistry, Group of Theoretical Chemistry (GQT), Science Center, Federal University of Ceará, Fortaleza-CE, 60.455-760, Brazil
  • Cecília Rocha da Silva School of Pharmacy, Laboratory for Bioprospection of Antimicrobial Molecules (LABIMAN), Federal University of Ceará, Fortaleza, CE, Brazil Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.
  • Lívia Gurgel do Amaral Valente Sá School of Pharmacy, Laboratory for Bioprospection of Antimicrobial Molecules (LABIMAN), Federal University of Ceará, Fortaleza, CE, Brazil Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil. http://orcid.org/0000-0002-0619-2782
  • Vitória Pessoa de Farias Cabral School of Pharmacy, Laboratory for Bioprospection of Antimicrobial Molecules (LABIMAN), Federal University of Ceará, Fortaleza, CE, Brazil http://orcid.org/0000-0002-6408-7200
  • Thiago Mesquita Cândido School of Pharmacy, Laboratory for Bioprospection of Antimicrobial Molecules (LABIMAN), Federal University of Ceará, Fortaleza, CE, Brazil
  • Wildson Max Barbosa da Silva Centro Universitário Christus
  • Letícia Bernardo Barbosa Christus University Center (UNICHRISTUS), Fortaleza, Ceará, Brazil http://orcid.org/0000-0003-0276-711X
  • Bruno Coelho Cavalcanti Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.
  • Pedro de Lima Neto Department of Analytical Chemistry and Physical Chemistry, Group of Theoretical Chemistry (GQT), Science Center, Federal University of Ceará, Fortaleza-CE, 60.455-760, Brazil
  • Emmanuel Silva Marinho Department of Chemistry, Group for Theoretical Chemistry and Electrochemistry (GQTE), State University of Ceará, Limoeiro do Norte, Ceará, Brazil http://orcid.org/0000-0002-4774-8775
  • Akenaton Onassis Cardoso Viana Gomes Christus University Center (UNICHRISTUS), Fortaleza, Ceará, Brazil
  • Hélio Vitoriano Nobre Júnior School of Pharmacy, Laboratory for Bioprospection of Antimicrobial Molecules (LABIMAN), Federal University of Ceará, Fortaleza, CE, Brazil Drug Research and Development Center, Federal University of Ceará, Fortaleza, CE, Brazil.

DOI:

https://doi.org/10.12662/2317-3076jhbs.v10i1.4237.p1-10.2022

Palavras-chave:

Terpenes, Stillingia loranthacea, SARS-Cov 2, Molecular docking

Resumo

Objective: This study aimed to evaluate the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2, important for viral replication. Methods: The molecular docking technique was used to evaluate this interaction. Results: The analysis showed that the evaluated compounds obtained RMSD values of 0.888 to 1.944 Å and free energy of -6.1 to -9.4 kcal/mol, with the observation of hydrogen bonds, salt bridges, and pi-sulfur, pi-alkyl, and hydrophobic interactions. Conclusion: Thus, the results obtained show the potential of the compounds analyzed against the selected target. Since computer simulations are only an initial step in projects for the development of antiviral drugs, this study provides important data for future research.

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Publicado

2022-06-23

Como Citar

1.
Neto JBDA, Marinho EM, da Silva CR, Valente Sá LG do A, Cabral VP de F, Cândido TM, et al. Study of the interactions of di- and tri-terpenes from Stillingia loranthacea with the enzyme NSP16-NSP10 of SARS-CoV-2. J Health Biol Sci. [Internet]. 23º de junho de 2022 [citado 23º de dezembro de 2024];10(1):1-10. Disponível em: https://unichristus.emnuvens.com.br/jhbs/article/view/4237

Edição

v. 10 n. 1 (2022): Journal of Health and Biological Sciences

Seção

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