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Universidade de Brasília
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dc.contributor.authorSilva, Mônica de Abreu-
dc.contributor.authorSette, Camila D’Avila Braga-
dc.contributor.authorKiametis, Alessandra Sofia-
dc.contributor.authorRomeiro, Luiz Antonio Soares-
dc.contributor.authorGargano, Ricardo-
dc.date.accessioned2021-06-10T16:54:26Z-
dc.date.available2021-06-10T16:54:26Z-
dc.date.issued2019-
dc.identifier.citationSILVA, Mônica de Abreu et al. Molecular modeling of cardanol-derived AChE inhibitors. Chemical Physics Letters, v. 731, n. 16, 136591, set. 2019. DOI: https://doi.org/10.1016/j.cplett.2019.07.019.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/41147-
dc.language.isoInglêspt_BR
dc.publisherElsevier B.V.pt_BR
dc.rightsAcesso Restritopt_BR
dc.titleMolecular modeling of cardanol-derived AChE inhibitorspt_BR
dc.typeArtigopt_BR
dc.subject.keywordAcetilcolinesterasept_BR
dc.subject.keywordCardanolpt_BR
dc.subject.keywordInibidorespt_BR
dc.subject.keywordPropriedades eletrônicaspt_BR
dc.subject.keywordDockingpt_BR
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2019.07.019pt_BR
dc.relation.publisherversionhttps://www.sciencedirect.com/science/article/abs/pii/S0009261419305627pt_BR
dc.description.abstract1Acetylcholinesterase (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.-
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