Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorJesus, João Paulo Almirão de-
Autor(es): dc.creatorAssis, Letícia Cristina-
Autor(es): dc.creatorCastro, Alexandre Alves de-
Autor(es): dc.creatorCunha, Elaine Fontes Ferreira da-
Autor(es): dc.creatorNepovimova, Eugenie-
Autor(es): dc.creatorKuca, Kamil-
Autor(es): dc.creatorRamalho, Teodorico de Castro-
Autor(es): dc.creatorLa Porta, Felipe de Almeida-
Data de aceite: dc.date.accessioned2026-02-09T11:36:04Z-
Data de disponibilização: dc.date.available2026-02-09T11:36:04Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2021-10-07-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48827-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1143259-
Descrição: dc.descriptionUnderstanding the effects of metabolism on the rational design of novel and more effective drugs is still a considerable challenge. To the best of our knowledge, there are no entirely computational strategies that make it possible to predict these effects. From this perspective, the development of such methodologies could contribute to significantly reduce the side effects of medicines, leading to the emergence of more effective and safer drugs. Thereby, in this study, our strategy is based on simulating the electron ionization mass spectrometry (EI-MS) fragmentation of the drug molecules and combined with molecular docking and ADMET models in two different situations. In the first model, the drug is docked without considering the possible metabolic effects. In the second model, each of the intermediates from the EI-MS results is docked, and metabolism occurs before the drug accesses the biological target. As a proof of concept, in this work, we investigate the main antiviral drugs used in clinical research to treat COVID-19. As a result, our strategy made it possible to assess the biological activity and toxicity of all potential by-products. We believed that our findings provide new chemical insights that can benefit the rational development of novel drugs in the future.-
Formato: dc.formatapplication/pdf-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer-
Direitos: dc.rightsAttribution 4.0 International-
Direitos: dc.rightsAttribution 4.0 International-
Direitos: dc.rightsacesso aberto-
Direitos: dc.rightshttp://creativecommons.org/licenses/by/4.0/-
Direitos: dc.rightshttp://creativecommons.org/licenses/by/4.0/-
???dc.source???: dc.sourceScientific Reports-
Palavras-chave: dc.subjectComputational chemistry-
Palavras-chave: dc.subjectViral infection-
Título: dc.titleEffect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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