RT info:eu-repo/semantics/article
T1 Unraveling the antiviral activity of Stachytarpheta cayennensis against SARS-CoV-2 variants using in vitro and molecular docking analysis
A1 Alvarenga Sosa, Nelson Luis
A1 Olmedo, Dionisio A.
A1 González Maldonado, Pamela
A1 Soto Rifo, Ricardo
A1 Valiente Echeverría, Fernando
A1 Langjahr Penayo, Patricia Elena
A1 Sotelo Torres, Pablo Hernán
A2 Fundación Facultad de Ciencias Químicas
AB The COVID-19 pandemic has emphasized the urgent need for new treatments for SARS-CoV-2, especially with the emergence of variants of concern. These variants can partially evade monoclonal therapeutic or neutralizing antibodies from natural infection or vaccination. Thus, identifying effective treatments against SARS-CoV-2 variants is crucial. Stachytarpheta cayennensis is known for its anti-inflammatory properties and has recently been used to treat COVID-19. In this study, we performed a chemical fractionation of the S. cayennensis extract and evaluated its viral entry inhibition activity using the pseudovirus method. UPLC-ESI-MS analysis was conducted to identify the active components in the fractions. Additionally, molecular docking simulations were performed to assess the effect of the compounds on the interaction between the SARS-CoV-2 spike protein and its human receptor, angiotensin-converting enzyme-2 (ACE2). Our findings revealed that the methanol extract and butanol fraction of S. cayennensis exhibited significant entry inhibitory activity against SARS-CoV-2 gamma and delta VOCs. 6-β-hydroxy-ipolamiide, ipolamiide, and verbascoside/isoverbascoside were identified as the prominent compounds in the butanol fraction. Molecular docking analysis revealed that 6-β-hydroxy-ipolamiide was the most potent inhibitor, while the other compounds also bound to the spike-ACE2 complex, contributing to an additive inhibitory effect. This study revealed the therapeutic potential of S. cayennensis in treating COVID-19 and provided valuable insights into the molecular mechanisms underlying its antiviral activity.
PB Elsevier B.V.
SN 0254-6299
YR 2024
FD 2024-05-11
LK http://hdl.handle.net/20.500.14066/4497
UL http://hdl.handle.net/20.500.14066/4497
LA eng
NO Alvarenga, N., Olmedo, D. A., González Maldonado, P., Soto Rifo, R., Valiente Echeverría, F., Langjahr, P., & Sotelo, Pablo H. (2024). Unraveling the antiviral activity of Stachytarpheta cayennensis against SARS-CoV-2 variants using in vitro and molecular docking analysis. South African Journal of Botany, 169, 567-575. https://doi.org/10.1016/j.sajb.2024.04.041
NO Corresponding author: Pablo H. Sotelo, phsotelo@qui.una.py
NO Consejo Nacional de Ciencia y Tecnología
DS MINDS@UW
RD 11-ene-2025