Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase

Primožič, Ines and Hrenar, Tomica and Tomić, Srđanka (2012) Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase. Croatica Chemica Acta, 85 (1). pp. 77-83. ISSN 0011-1643

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The orientations of chiral quinuclidin-3-ol esters and benzoylcholine in the active site of horse butyrylcholinesterase have been investigated by flexible ligand docking. Change of the esters' acyl moiety as well as the substituent at the quinuclidinium nitrogen atom affected the activity and stereoselectivity of the biotransformations. Analysis of interactions in the active site revealed the most important binding pat-terns for enantiomers, which define their reactivity. Calculated Gibbs energies of binding obtained by mo-lecular docking simulations were well correlated to the experimentally determined binding affinities of the investigated chiral esters.

Item Type: Article
Keywords: butyrylcholinesterase; quinuclidinium esters; BChE-ester complexes; docking studies
Date: 2012
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Faculty of Science > Department of Chemistry
Publisher: Hrvatsko kemijsko društvo
Related URLs:
Depositing User: Branka Maravic
Date Deposited: 25 Apr 2014 08:57
Last Modified: 25 Apr 2014 08:57

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