Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual de Campinas (UNICAMP)-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUniversity of Calcutta-
Autor(es): dc.creatorMorgon, Nelson H.-
Autor(es): dc.creatorGrandini, Giulia S.-
Autor(es): dc.creatorYoguim, Maurício I.-
Autor(es): dc.creatorPorto, Caio M.-
Autor(es): dc.creatorSantana, Lucas C.-
Autor(es): dc.creatorBiswas, Srijit-
Autor(es): dc.creatorde Souza, Aguinaldo R.-
Data de aceite: dc.date.accessioned2025-08-21T18:43:57Z-
Data de disponibilização: dc.date.available2025-08-21T18:43:57Z-
Data de envio: dc.date.issued2022-04-29-
Data de envio: dc.date.issued2022-04-29-
Data de envio: dc.date.issued2021-08-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1007/s00894-021-04828-8-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/229125-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/229125-
Descrição: dc.descriptionThe crescent evolution of a global pandemic COVID-19 and its respiratory syndrome (SARS-Cov-2) has been a constant concern (Ghosh 2021; Khan et al. 2021; Alazmi and Motwalli 2020; Vargas et al. 2020). The absence of a proven and effective medication has compelled all the scientific community to search for a new drug. The use of known drugs is a faster way to develop new therapies. Molecular docking is a powerful tool (Gao et al. J Mol Model 10: 44–54, 2004; Singh et al. J Mol Model 18: 39–51, 2012; Schulz-Gasch and Stahl J Mol Model 9:47–57, 2003) to study the interaction of potential drugs with SARS-CoV-2, Alsalme et al. (2020) and Sanders et al. (2020) spike protein as a consequence the main goal of this article is to present the result of the study of an interaction between (R and S)-Linezolid with receptor-binding domain (RBD) of SARS-Cov-2 spike protein complexed with human Angiostensin-converting enzyme 2 (ACE2) (6vW1 - from PDB). The Linezolid enantiomers were optimized at B3LYP/6-311++G(2d,p) level of theory. Molecular docking of the system (S)-Linezolid⋯RBD⋯ACE2 and (R)-Linezolid⋯RBD⋯ACE2 was performed, the analysis was made using LigPlot+ and NCIplot software packages, to understand the intermolecular interactions. The UV-Vis and ECD of the complexes - (R and S)-Linezolid⋯RBD⋯ACE2 were performed in two layers with DFT/6-311++G(3df,2p) and DFT/6-31G(d), respectively. The results showed that only the (S)-Linezolid had a stable interaction with − 8.05 kcal.mol− 1, whereas all the R-enantiomeric configurations had positive values of binding energy. The (S)-Linezolid had the same interactions as in the (S)-Linezolid ⋯ Haluarcula morismortui Ribosomal system, where it is well-known the fact that the latter has biological activity. A specific interaction on the fluorine ring justified an attenuation on the ECD signal, in comparison to isolated species. Therefore, some biological activity of (S)-Linezolid with SARS-CoV-2 RBD was expected, indicated by the modification of its ECD signal and justified by a similar interaction in the S-Linezolid⋯Haluarcula marismortui Ribosomal system.-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionUGC-DAE Consortium for Scientific Research, University Grants Commission-
Descrição: dc.descriptionDepartment of Physical Chemistry Campinas State University Institute of Chemistry, Campinas-
Descrição: dc.descriptionSchool of Science Department of Chemistry São Paulo State University, Bauru-
Descrição: dc.descriptionDepartment of Chemistry University of Calcutta, 92, A.P.C. Road-
Descrição: dc.descriptionSchool of Science Department of Chemistry São Paulo State University, Bauru-
Descrição: dc.descriptionFAPESP: 2013/08293-7-
Descrição: dc.descriptionFAPESP: 2015/22338-9-
Descrição: dc.descriptionCNPq: 303581/2018-2-
Descrição: dc.descriptionCNPq: 305541/2017- 0-
Descrição: dc.descriptionUGC-DAE Consortium for Scientific Research, University Grants Commission: 4-5/2018-
Idioma: dc.languageen-
Relação: dc.relationJournal of Molecular Modeling-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectLinezolid-
Palavras-chave: dc.subjectMolecular docking-
Palavras-chave: dc.subjectSARS-CoV-2-
Título: dc.titlePotential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study-
Tipo de arquivo: dc.typelivro digital-
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