Docking and DFT studies on ligand binding to Quercetin 2,3-dioxygenase.

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-crystallized 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.

journal_name

J Biomol Struct Dyn

authors

Malkhasian AY,Howlin BJ

doi

10.1080/07391102.2015.1123190

subject

Has Abstract

pub_date

2016-11-01 00:00:00

pages

2453-61

issue

11

eissn

0739-1102

issn

1538-0254

journal_volume

34

pub_type

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