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Title: Molecular modeling of cardanol-derived AChE inhibitors
Authors: Silva, Mônica de Abreu
Sette, Camila D’Avila Braga
Kiametis, Alessandra Sofia
Romeiro, Luiz Antônio Soares
Gargano, Ricardo
Assunto:: Acetilcolinesterase
Cardanol
Inibidores
Propriedades eletrônicas
Docking
Issue Date: 2019
Publisher: Elsevier B.V.
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.
Abstract: 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.
DOI: https://doi.org/10.1016/j.cplett.2019.07.019
metadata.dc.relation.publisherversion: https://www.sciencedirect.com/science/article/abs/pii/S0009261419305627
Appears in Collections:FMD - Artigos publicados em periódicos e preprints
IF - Artigos publicados em periódicos

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