Laura Casu
2-Phenylbenzofuran derivatives as butyrylcholinesterase inhibitors: Synthesis, biological activity and molecular modeling
DELOGU, GIOVANNA LUCIAPrimo
;Era B;MEDDA, ROSARIA;FAIS, ANTONELLA
;Kumar A
;PINTUS, FRANCESCAUltimo
2016-01-01
Abstract
A series of 2-phenylbenzofurans compounds was designed, synthesized and evaluated as cholinesterase inhibitors. The biological assay experiments showed that most of the compounds displayed a clearly selective inhibition for butyrylcholinesterase (BChE), while a weak or no effect towards acetylcholinesterase (AChE) was detected. Among these benzofuran derivatives, compound 16 exhibited the highest BChE inhibition with an IC50value of 30.3 μM. This compound was found to be a mixed-type inhibitor as determined by kinetic analysis. Moreover, molecular dynamics simulations revealed that compound 16 binds to both the catalytic anionic site (CAS) and peripheral anionic site (PAS) of BChE and it displayed the best interaction energy value, in agreement with our experimental data.File | Dimensione | Formato | |
---|---|---|---|
31_Pintus_Last Author_Bioorg Med Chem Lett_2016.pdf Solo gestori archivio
Tipologia: versione editoriale
Dimensione 1.7 MB
Formato Adobe PDF
|
1.7 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.