Molecular modeling of cardanol-derived AChE inhibitors

Silva, Mônica de Abreu; Sette, Camila D’Avila Braga; Kiametis, Alessandra Sofia; Romeiro, Luiz Antonio Soares; Gargano, Ricardo

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Campo DC	Valor	Lengua/Idioma
dc.contributor.author	Silva, Mônica de Abreu	-
dc.contributor.author	Sette, Camila D’Avila Braga	-
dc.contributor.author	Kiametis, Alessandra Sofia	-
dc.contributor.author	Romeiro, Luiz Antonio Soares	-
dc.contributor.author	Gargano, Ricardo	-
dc.date.accessioned	2021-06-10T16:54:26Z	-
dc.date.available	2021-06-10T16:54:26Z	-
dc.date.issued	2019	-
dc.identifier.citation	SILVA, 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.uri	https://repositorio.unb.br/handle/10482/41147	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Molecular modeling of cardanol-derived AChE inhibitors	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Acetilcolinesterase	pt_BR
dc.subject.keyword	Cardanol	pt_BR
dc.subject.keyword	Inibidores	pt_BR
dc.subject.keyword	Propriedades eletrônicas	pt_BR
dc.subject.keyword	Docking	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.cplett.2019.07.019	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S0009261419305627	pt_BR
dc.description.abstract1	Acetylcholinesterase (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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