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-Reference-Cited by-同舟云学术

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

Published:2021 Issue:56 Volume:11 Page:35228-35244
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Assis Letícia Cristina¹,de Castro Alexandre Alves¹,de Jesus João Paulo Almirão²,da Cunha Elaine Fontes Ferreira¹,Nepovimova Eugenie³,Krejcar Ondrej⁴,Kuca Kamil³,Ramalho Teodorico Castro¹³,La Porta Felipe de Almeida²^ORCID

Affiliation:

1. Department of Chemistry, Federal University of Lavras, CEP 37200-000 Lavras, Minas Gerais, Brazil

2. Post-graduation Program in Materials Science and Engineering and Laboratory of Nanotechnology and Computational Chemistry, Federal Technological University of Paraná, Avenida dos Pioneiros 3131, 86036-370, Londrina, Paraná, Brazil

3. Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic

4. Center for Basic and Applied Research, Faculty of Informatics and Management, University of Hradec Kralove, Hradec Kralove, Czech Republic

Abstract

In this study, we systematically investigated the electronic structure, spectroscopic properties, and tautomerism of halogenated favipiravir compounds (fluorine, chlorine, and bromine) from a computational perspective.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Universidade Federal de Lavras

Univerzita Hradec Králové

Fundação de Amparo à Pesquisa do Estado de Minas Gerais

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA06309J