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Atividade anti-Staphylococcus aureus e anti- Klebsiella pneumoniae do cinamaldeído e suas interações com ATP sintase e FtsZ através do docking molecular
Anti-Staphylococcus aureus and anti-Klebsiella pneumoniae activity of cinnamaldehyde and its interactions with ATP synthase and FtsZ through molecular docking
Actividad anti-Staphylococcus aureus y anti-Klebsiella pneumoniae del cinamaldehído y sus interacciones con la ATP sintasa y FtsZ a través del acoplamiento molecular
DOI:
https://doi.org/10.15446/rcciquifa.v52n1.103753Palabras clave:
Cinamaldeído, ATP sintase, atividade antibacteriana, FtsZ (pt)Cinnamaldehyde, ATP synthase, antibacterial activity,, FtsZ (en)
Cinamaldehído, ATP sintasa, actividad antibacteriana, FtsZ (es)
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Introdução: as infecções bacterianas tornaram-se um grande desafio na área da saúde
devido ao surgimento e disseminação de bactérias multirresistentes, o que levou ao
aumento do interesse no desenvolvimento de novos agentes antimicrobianos. Objetivo:
investigar o potencial antibacteriano do cinamaldeído contra Staphylococcus
aureus e Klebsiella pneumoniae bem como, estudar as interações desse fitoquímico
com a ATP sintase e a FtsZ através do docking molecular. Metodologia: nos ensaios
in vitro foram aplicados a técnica da microdiluíção em placas de 96 poços para obter
a concentração inibitória e bactericida mínima (CIM e CBM). Para os ensaios in
sílico, o procedimento adotado foi o da ancoragem molecular com a proteína rígida
(ATP sintase e a FtsZ) e o ligante flexível. Resultados: verificou-se uma forte atividade
antibacteriana contra S. aureus e K. pneumoniae do cinamaldeído com CIM
= 64 e 32 μg/mL respectivamente e CBM = 128 e 64 μg/mL respectivamente, com
melhor espectro de ação contra bactérias Gram negativas. Além disso, o cinamaldeído
foi capaz de ligar-se a ATP sintase e a FtsZ com energias de ΔE = -5.10 kcal/
mol e ΔE = -5.20 kcal/mol de modo respectivo. Conclusão: o cinamaldeído apresenta efeito bactericida contra S. aureus e K. pneumoniae e de modo preditivo esse
efeito ocorre por causa das interações desse fitoquímico com a ATP sintase e a FtsZ.
Introduction: bacterial infections have become a major challenge in healthcare
due to the emergence and spread of multidrug-resistant bacteria, which has led to
increased interest in the development of new antimicrobial agents. Objective: to
investigate the antibacterial potential of cinnamaldehyde against Staphylococcus
aureus and Klebsiella pneumoniae as well as to study the interactions of this phytochemical
with ATP synthase and FtsZ through molecular docking. Methodology:
in the in vitro assays, the microdilution technique was applied in 96-well plates to
obtain the minimum inhibitory and bactericidal concentration (MIC and MBC).
For the in silico assays, the procedure adopted was that of molecular anchoring
with the rigid protein (ATP synthase and FtsZ) and the flexible ligand. Results:
it was found a strong antibacterial activity against S. aureus and K. pneumoniae of
cinnamaldehyde with MIC = 64 and 32 μg/mL respectively and CBM = 128 and 64
μg/mL respectively, with better spectrum of action against Gram negative bacteria.
Furthermore, cinnamaldehyde was able to bind ATP synthase and FtsZ with energies
of ΔE = -5.10 kcal/mol and ΔE = -5.20 kcal/mol respectively. Conclusion:
Cinnamaldehyde has a bactericidal effect against S. aureus and K. pneumoniae and
this effect is predictive because of the interactions of this phytochemical with ATP
synthase and FtsZ.
Introducción: las infecciones bacterianas se han convertido en un gran desafío en el
cuidado de la salud debido a la aparición y propagación de bacterias multirresistentes,
lo que ha llevado a un mayor interés en el desarrollo de nuevos agentes antimicrobianos.
Objetivo: investigar el potencial antibacteriano del cinamaldehído contra
Staphylococcus aureus y Klebsiella pneumoniae, así como estudiar las interacciones
de este fitoquímico con la ATP sintasa y FtsZ mediante acoplamiento molecular.
Metodología: en los ensayos in vitro se aplicó la técnica de microdilución en placas
de 96 pozos para obtener la concentración mínima inhibitoria y bactericida (CIM y
CBM). Para los ensayos in silico, el procedimiento adoptado fue el de anclaje molecular
con la proteína rígida (ATP sintasa y FtsZ) y el ligando flexible. Resultados:
se encontró una fuerte actividad antibacteriana contra S. aureus y K. pneumoniae del
cinamaldehído con MIC = 64 y 32 μg/mL respectivamente y CBM = 128 y 64 μg/
mL respectivamente, con mejor espectro de acción contra bacterias Gram negativas.
Además, el cinamaldehído pudo unir ATP sintasa y FtsZ con energías de ΔE = -5,10
kcal/mol y ΔE = -5,20 kcal/mol respectivamente. Conclusión: el cinamaldehído
tiene efecto bactericida contra S. aureus y K. pneumoniae y este efecto es predictivo
debido a las interacciones de este fitoquímico con la ATP sintasa y FtsZ.
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