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
Letícia Cristina de Assis, Alexandre Alves 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 · RSC Advances · 2021
) models. The variant analyzed for RdRp (Y176C) decreases the affinity of the keto form of the compounds in the active site, and prevented the ligands from interacting with RNA. These findings clearly indicated that all these compounds are promising as drug candidates for this molecular target.