Docking Studies and Ligand Recognition for Allosteric Modifiers of Hemoglobin

M.Cristina De Rosa, Donato Mosca, Cristiana Carelli Alinovi and Bruno Giardina, Catholic University Rome

Date Posted: Friday, April 07, 2006

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Oxygen binding affinity of hemoglobin can be modulated by various natural and synthetic allosteric effectors. There is considerable interest in designing agents that produce low-affinity Hbs. Such agents have several potential clinical applications. The aim of this study is to show how a molecular docking strategy can be successfully used to investigate the inhibition mechanism of these synthetic compounds.

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