Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/46650
Título: Potential inhibitors targeting SARS-CoV-2 proteins probed by in silico methods
Título(s) alternativo(s): Potenciais inibidores direcionados às proteínas do SARS-CoV-2 sondadas por métodos in silico
Autores: Cunha, Elaine Fontes Ferreira da
Ramalho, Teodorico de Castro
Teixeira, Mauro Martins
Almeida, Katia Júlia de
Leal, Daniel Henriques Soares
La Porta, Felipe de Almeida
Palavras-chave: COVID-19
Sars-CoV-2
Farmacologia
Química computacional
Reposicionamento de fármacos
Coronavirus
Pharmacology
Computational chemistry
Drug repositioning
Data do documento: 5-Jul-2021
Editor: Universidade Federal de Lavras
Citação: CASTRO, A. A. de. Potential inhibitors targeting SARS-CoV-2 proteins probed by in silico methods. 2021. 249 p. Tese (Doutorado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021.
Resumo: In late 2019, a new coronavirus was identified as the cause of a set of pneumonia cases in Wuhan, a city in China's Hubei province, later denominated COVID-19, which means coronavirus disease 2019. The virus that causes COVID-19 is called severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Important viral enzymes, such as the main protease (Mpro) and RNA polymerase (RdRp) are important therapeutic targets for the treatment of COVID-19. In this sense, this thesis aims to use computational approaches, which can effectively contribute to the discovery and rational development of new therapies, mainly through the drug repositioning. To carry out these works, we used several computational techniques, employing methods of quantum mechanics and molecular mechanics, to evaluate the interaction modes of the compounds in the active site of the molecular targets. Our quinoline oxide nitroderivative compounds showed to be good inhibitors of the viral enzyme Mpro, according to our theoretical results, being promising for further experimental studies. Our results also suggest that the drug combination is effective due to their increased functional properties, providing an innovative way to connect structural changes with electron transfer kinetics. Several repositioned drugs and derivatives were evaluated for their inhibitory properties, whose affinity results suggest that these compounds are potential inhibitors of Mpro and RdRp. Finally, the interaction modes of these drugs were also investigated, as well as the interaction modes of their fragments in the study of metabolism. These studies showed that these drugs can generate metabolite fragments with different reactivity and toxicity.
URI: http://repositorio.ufla.br/jspui/handle/1/46650
Aparece nas coleções:Agroquímica - Doutorado (Teses)

Arquivos associados a este item:
Arquivo Descrição TamanhoFormato 
TESE_Potential inhibitors targeting SARS-CoV-2 proteins probed by in silico methods.pdf13,16 MBAdobe PDFVisualizar/Abrir


Os itens no repositório estão protegidos por copyright, com todos os direitos reservados, salvo quando é indicado o contrário.