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Theoretical studies and NMR assay of coumarins and neoflavanones derivatives as potential inhibitors of acetylcholinesterase.

Abstract：

:Currently Alzheimer's disease (AD) is a devastating neurological disorder that mainly affects the elderly. The treatment of AD has as main objective to increase the levels of ACh in the synaptic cleft by inhibiting the cholinesterase enzymes, which are responsible for the degradation of ACh. Twenty one synthesized coumarins and neoflavanones (4-arylcoumarins) and theoretical studies were used to select the most promising ligands for in vitro experimental studies by Nuclear Magnetic Resonance. The eight compounds selected for the experimental study only 12b (effectiveness 68.54 ± 3.22%) was promising AChE inhibitor. This compound (12b) presents substituents at positions 4, 5, 6, 7 and 8 in a coumarin nucleus, being the most significant characteristic in comparison to the other studied compounds. These results can be used for the design and synthesis of other possible derivatives with inhibitory potential of AChE.

journal_name

Comput Biol Chem

journal_title

Computational biology and chemistry

authors

de Souza LG,Moraes PF,Leão RAC,Costa PRR,Soares RO,Pascutti PG,Figueroa-Villar JD,Rennó MN

doi

10.1016/j.compbiolchem.2020.107293

subject

Has Abstract

pub_date

2020-05-29 00:00:00

pages

107293

eissn

1476-9271

issn

1476-928X

pii

S1476-9271(20)30139-0

journal_volume

87

pub_type

杂志文章

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