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BIBTEX RIS

Theoretical insights into the effect of halogenated substituent on the electronic structure and spectroscopic properties of the favipiravir tautomeric forms and its implications for the treatment of COVID-19

2021; Royal Society of Chemistry; Volume: 11; Issue: 56 Linguagem: Inglês

10.1039/d1ra06309j

ISSN

2046-2069

Autores

Letícia C. Assis, Alexandre A. de Castro, João Paulo Almirão de Jesus, Elaine F. F. da Cunha, Eugenie Nepovimová, Ondřej Krejcar, Kamil Kuča, Teodorico C. Ramalho, Felipe A. La Porta,

Tópico(s)

Lipid Membrane Structure and Behavior

Resumo

In this study, we systematically investigated the electronic structure, spectroscopic (nuclear magnetic resonance, infrared, Raman, electron ionization mass spectrometry, UV-Vis, circular dichroism, and emission) properties, and tautomerism of halogenated favipiravir compounds (fluorine, chlorine, and bromine) from a computational perspective. Additionally, the effects of hydration on the proton transfer mechanism of the tautomeric forms of the halogenated favipiravir compounds are discussed. Our results suggest that spectroscopic properties allow for the elucidation of such tautomeric forms. As is well-known, the favipiravir compound has excellent antiviral properties and hence was recently tested for the treatment of new coronavirus (SARS-CoV-2). Through

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