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Future Pharmacology
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Article

Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors

by
Fernanda Kelly Marcelino e Oliveira
1,
Beatriz Murta Rezende Moraes Ribeiro
2,
Ellen Gonçalves de Oliveira
1,
Marina Mol Sena Andrade Verzola
3,
Thales Kronenberger
4,5,
Vinícius Gonçalves Maltarollo
3,
Ricardo José Alves
3,
Renata Barbosa de Oliveira
3,
Rafaela Salgado Ferreira
2,
Jônatas Santos Abrahão
1 and
Mateus Sá Magalhães Serafim
1,*
1
Departament of Microbiology, Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais (UFMG), Belo Horizonte 31270-901, Brazil
2
Departament of Biochemistry and Immunology, Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais (UFMG), Belo Horizonte 31270-901, Brazil
3
Departament of Pharmaceutical Products, Faculdade de Farmácia, Universidade Federal de Minas Gerais (UFMG), Belo Horizonte 31270-901, Brazil
4
Institut für Medizinische Mikrobiologie und Hygiene. Partner-site Tübingen, German Center for Infection Research (DZIF), Elfriede-Aulhorn-Str. 6, 72076 Tübingen, Germany
5
School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, 70211 Kuopio, Finland
*
Author to whom correspondence should be addressed.
Future Pharmacol. 2025, 5(1), 9; https://doi.org/10.3390/futurepharmacol5010009
Submission received: 19 December 2024 / Revised: 10 February 2025 / Accepted: 13 February 2025 / Published: 15 February 2025
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Abstract

Background/Objectives: Zika fever is a disease caused by the Zika virus (ZIKV). Symptomatic cases may be associated with neurological disorders in adults, as well as congenital Zika syndrome and other birth defects during pregnancy. In 2016, Zika fever was considered a public health problem by the World Health Organization (WHO), highlighting the need to develop new therapies against the disease. Currently, there is no antiviral or vaccine available to treat or prevent severe cases. Due to the lack of available therapeutics and few promising hit molecules, we computationally screened the well-described ZIKV protease (NS3pro) as a drug target to revisit the small-molecule database Brazilian Compound Library (BraCoLi) and select potential inhibitors. Methods: We employed a consensus docking screening of a library of 1176 compounds using GOLD and DockThor. We selected 28 hits based on predicted binding affinity, and only the remnants of three compounds were available in the library at the time of this study for experimental validation. The hits were evaluated for their cytotoxic (CC50) and effective concentrations (EC50) for their potential antiviral activity in Vero cells. Results: The three hit compounds presented modest CC50 values of 89.15 ± 3.72, >100, and 29.67 ± 1.01 μM, with the latter, a carbohydrate derivative, having an EC50 value of >12.5 μM (~40% inhibition) against ZIKV PE243. Additionally, the essentially non-toxic compound, an arylfuran derivative, also inhibited the ZIKV NS3pro with an IC50 value of 17 μM but presented evidence of acting through a promiscuous mechanism for enzyme inhibition. Conclusion: This study highlights the relevance of revisiting existing small-molecule assets to identify novel therapeutic starting points against ZIKV, aiming for potential lead candidates in the future.
Keywords: antiviral activity; arylfuran derivative; consensus docking; MTT; NS3pro; Zika virus antiviral activity; arylfuran derivative; consensus docking; MTT; NS3pro; Zika virus
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MDPI and ACS Style

Marcelino e Oliveira, F.K.; Murta Rezende Moraes Ribeiro, B.; Gonçalves de Oliveira, E.; Mol Sena Andrade Verzola, M.; Kronenberger, T.; Gonçalves Maltarollo, V.; Alves, R.J.; Barbosa de Oliveira, R.; Salgado Ferreira, R.; Santos Abrahão, J.; et al. Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors. Future Pharmacol. 2025, 5, 9. https://doi.org/10.3390/futurepharmacol5010009

AMA Style

Marcelino e Oliveira FK, Murta Rezende Moraes Ribeiro B, Gonçalves de Oliveira E, Mol Sena Andrade Verzola M, Kronenberger T, Gonçalves Maltarollo V, Alves RJ, Barbosa de Oliveira R, Salgado Ferreira R, Santos Abrahão J, et al. Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors. Future Pharmacology. 2025; 5(1):9. https://doi.org/10.3390/futurepharmacol5010009

Chicago/Turabian Style

Marcelino e Oliveira, Fernanda Kelly, Beatriz Murta Rezende Moraes Ribeiro, Ellen Gonçalves de Oliveira, Marina Mol Sena Andrade Verzola, Thales Kronenberger, Vinícius Gonçalves Maltarollo, Ricardo José Alves, Renata Barbosa de Oliveira, Rafaela Salgado Ferreira, Jônatas Santos Abrahão, and et al. 2025. "Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors" Future Pharmacology 5, no. 1: 9. https://doi.org/10.3390/futurepharmacol5010009

APA Style

Marcelino e Oliveira, F. K., Murta Rezende Moraes Ribeiro, B., Gonçalves de Oliveira, E., Mol Sena Andrade Verzola, M., Kronenberger, T., Gonçalves Maltarollo, V., Alves, R. J., Barbosa de Oliveira, R., Salgado Ferreira, R., Santos Abrahão, J., & Sá Magalhães Serafim, M. (2025). Discovery of Arylfuran and Carbohydrate Derivatives from the BraCoLi Library as Potential Zika Virus NS3pro Inhibitors. Future Pharmacology, 5(1), 9. https://doi.org/10.3390/futurepharmacol5010009

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