Eleonora Fois
Synthesis, molecular docking and cholinesterase inhibitory activity of hydroxylated 2-phenylbenzofuran derivatives
Antonella FaisPrimo
;Amit Kumar;Rosaria Medda;Francesca Pintus;Francesco Delogu;Maria J. Matos;Benedetta EraPenultimo
;Giovanna L. Delogu
Ultimo
2019-01-01
Abstract
We have designed, synthesized and evaluated a series of hydroxylated 2-phenylbenzofuran derivatives as potential cholinesterase inhibitors. Starting from a series of 2-phenylbenzofurans previously published, in this paper we present a complete synthesis and the influence on the activity of one or two hydroxyl groups located in meta or in meta and para positions respectively of the 2-phenyl ring and highlight the importance of position of hydroxyl groups. Moreover, simultaneous introduction of halogen at position 7 of the benzofuran scaffold resulted in an improved inhibitory activity against the enzyme. To further provide molecular insight and to identify the most probable ligand-binding site of the protein, docking studies were performed for the top-ranked compounds. Docking results revealed conserved ligand-binding residues and supported the role of catalytic site residues in enzyme inhibition.File | Dimensione | Formato | |
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Bioorganic Chemistry 84 (2019) 302–308.pdf Solo gestori archivio
Descrizione: articolo online
Tipologia: versione editoriale
Dimensione 2.06 MB
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2.06 MB | Adobe PDF | Visualizza/Apri Richiedi una copia |
Bioorganic Chemistry 2019 accepted manuscript.pdf Open Access dal 01/12/2020
Descrizione: articolo completo
Tipologia: versione post-print
Dimensione 948.13 kB
Formato Adobe PDF
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948.13 kB | Adobe PDF | Visualizza/Apri |
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