Interactions of ozone-functionalized activated charcoal with SARS-Cov-2 proteases using molecular docking and dynamics

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorAraújo, Hérica Daniele Costa-
Autor(es): dc.creatorArouche, Tiago da Silva-
Autor(es): dc.creatorCarvalho Junior, Raul Nunes de-
Autor(es): dc.creatorRamalho, Teodorico Castro-
Autor(es): dc.creatorBorges, Rosivaldo dos Santos-
Autor(es): dc.creatorOliveira, Mozaniel Santana de-
Autor(es): dc.creatorMarques, Francisco das Chagas-
Autor(es): dc.creatorChaves Neto, Antonio Maia de Jesus-
Data de aceite: dc.date.accessioned2026-02-09T11:28:51Z-
Data de disponibilização: dc.date.available2026-02-09T11:28:51Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2021-11-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48835-
Fonte completa do material: dc.identifierhttps://www.ingentaconnect.com/content/asp/jnn/2021/00000021/00000012/art00030-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1141666-
Descrição: dc.descriptionThe high contamination by the SARS-Cov-2 virus has led to the search for ways to minimize contagion. Masks are used as part of a strategy of measures to suppress transmission and save lives. However, they are not sufficient to provide an adequate level of protection against COVID-19. Activated charcoal has an efficient antibacterial action, adsorption and low cost. Here, the interaction between two molecules of activated carbon was analyzed, interacting with two structures of the SARS-Cov-2, through docking and molecular dynamics using the platforms Autodock Vina 4.2.6, Gaussian 09 and Amber 16. As a result, the complexes from ozone-functionalized coal to viral structures happen mainly through hydrophobic interactions at the binding site of each receptor. The values of the mean square deviations of the two systems formed by ligands/receptors and showed better stability. The results of Gibbs free energy showed a better interaction between proteins and functionalized charcoal, with △Gtotal values of −48.530 and −38.882 kcal/mol. Thus, the set formed by combinations of proteins with functionalized activated carbon tends to more efficiently adsorb the protein components of the coronavirus to the pores of the activated carbon with ozone during filtration.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Scientific Publishers (ASP)-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Nanoscience and Nanotechnology-
Palavras-chave: dc.subjectActive charcoal-
Palavras-chave: dc.subjectCOVID-19-
Palavras-chave: dc.subjectMolecular docking-
Palavras-chave: dc.subjectMolecular dynamics-
Título: dc.titleInteractions of ozone-functionalized activated charcoal with SARS-Cov-2 proteases using molecular docking and dynamics-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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