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Docking and DFT Studies on Ligand Binding to Quercetin 2,3-Dioxygenase

Howlin, BJ and Malkhasian, AYS (2015) Docking and DFT Studies on Ligand Binding to Quercetin 2,3-Dioxygenase Journal of Biomolecular Structure and Dynamics.

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Abstract

Simple molecular docking calculations on quercetin, kojic acid and diethylcarbamatodithoic acid using the software package MOE are shown to be close to the geometries reported in the X-ray crystal structures of the protein co-crystallised with the respective ligands. Furthermore DFT optimization of the docked conformations is shown to reproduce the essential features of previous studies on quercetin, showing that docking can be used to provide good starting structures for mechanistic study. The flavone ligand, lacking the hydroxyl group of the quercetin is shown by docking to be unable to approach closely the copper atom, indicating the necessity of the presence of the hydroxyl group and providing a prediction of the likely binding environment of this ligand.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
AuthorsEmailORCID
Howlin, BJUNSPECIFIEDUNSPECIFIED
Malkhasian, AYSUNSPECIFIEDUNSPECIFIED
Date : 24 November 2015
Identification Number : 10.1080/07391102.2015.1123190
Additional Information : This is an Accepted Manuscript of an article published by Taylor & Francis in Journal of Biomolecular Structure and Dynamics on 24 November 2015, available online: http://wwww.tandfonline.com/10.1080/07391102.2015.1123190
Depositing User : Symplectic Elements
Date Deposited : 23 Dec 2015 16:08
Last Modified : 24 Nov 2016 02:08
URI: http://epubs.surrey.ac.uk/id/eprint/809440

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