Molecular modeling of cardanol-derived AChE inhibitors

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorSilva, Mônica de Abreu-
Autor(es): dc.creatorSette, Camila D’Avila Braga-
Autor(es): dc.creatorKiametis, Alessandra Sofia-
Autor(es): dc.creatorRomeiro, Luiz Antônio Soares-
Autor(es): dc.creatorGargano, Ricardo-
Data de aceite: dc.date.accessioned2021-10-14T18:31:52Z-
Data de disponibilização: dc.date.available2021-10-14T18:31:52Z-
Data de envio: dc.date.issued2021-06-10-
Data de envio: dc.date.issued2021-06-10-
Data de envio: dc.date.issued2019-
Fonte completa do material: dc.identifierhttps://repositorio.unb.br/handle/10482/41147-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.cplett.2019.07.019-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/633906-
Descrição: dc.descriptionAcetylcholinesterase (AChE) is the molecular target for the first-line drugs employed in treating Alzheimer’s disease. A series of AChE inhibitors, designed from cardanol, a derivative of the cashew nut shell liquid, exhibits a promising inhibitory profile. By means of electronic structure calculations and principal component analysis (PCA) we pointed out the key physicochemical properties underlying the experimental data. Furthermore, by performing molecular docking into AChE’s equilibrium ensemble and analyzing the distributions of energies versus root-mean-square deviation (RSMD), we noticed that the ligands assume a dual binding mode characteristic. We hope our findings contribute to the development of more potent inhibitors.-
Publicador: dc.publisherElsevier B.V.-
Relação: dc.relationhttps://www.sciencedirect.com/science/article/abs/pii/S0009261419305627-
Direitos: dc.rightsAcesso Restrito-
Palavras-chave: dc.subjectAcetilcolinesterase-
Palavras-chave: dc.subjectCardanol-
Palavras-chave: dc.subjectInibidores-
Palavras-chave: dc.subjectPropriedades eletrônicas-
Palavras-chave: dc.subjectDocking-
Título: dc.titleMolecular modeling of cardanol-derived AChE inhibitors-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional – UNB

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