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

Authors

  • 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 Christus University Center (UNICHRISTUS), Fortaleza, Ceará, Brazil
  • 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

Keywords:

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

Abstract

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.

Downloads

Download data is not yet available.

Downloads

Published

2022-06-23

How to Cite

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]. 2022 Jun. 23 [cited 2024 Dec. 23];10(1):1-10. Available from: https://unichristus.emnuvens.com.br/jhbs/article/view/4237

Issue

Vol. 10 No. 1 (2022): Journal of Health and Biological Sciences

Section

Original articles

License

Authors who publish with this journal agree to the following terms:


a) Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.

b) Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.

c) Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).


Declaration

Transfer of Copyright


The author hereby declare that the article entitled "TITLE OF THE ARTICLE" approved for publication in the Journal of Health & Biological Sciences is an original work that has not been published or is being considered for publication elsewhere, that is in print or electronic.
The author's manuscript quoted above also states (m):

  1. I certify that I have participated sufficiently in the work to take public responsibility for the content.
  2. I declare that the use of any trademark or copyright in the manuscript has been credited to its owner or permission to use the name was given, if necessary.
  3. I declare that I agree that the copyright for the article referenced above will become the exclusive property of the Journal of Health & Biological Sciences - JHBS, any form of reproduction, in whole or in part, in any form or means of disclosure, printed or electronic, without the prior authorization is required, and, if obtained, I include my thanks to the Journal of Health & Biological Sciences - JHBS.
  4. The original submission to the Journal of Health and Biological Sciences (JHBS) imply transfer by authors, printed and digital publishing rights.

Note: All persons listed as authors must sign this statement and signed statements will not be accepted by others.
The original statement shall be signed, dated and sent to the address below or by email:
JOURNAL OF BIOLOGICAL SCIENCES & HEALTH
Councilman Paul Street Mamede, 130 - 5th floor - Neighborhood: Coco.
Fortaleza - CE
CEP 60192-350
Phone: (85) 3265-8109, Ext: 8109
e-mail: @ secretaria.jhbs fchristus.edu.br