Modeling of the Reaction of Azathioprine with the Hydroxide Anion
作者： Marcin Hoffmann , Jacek Rychlewski
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摘要: Azathioprine is an immunosuppressive agent which biological and biochemical activity results from its in vivio hydrolysis mediated by a nucleophilic attack on the azathioprine molecule. DFT ab-initio approaches have been applied to model reaction of with simple nucleophile i.e. hydroxide anion. Quantum mechanical methods allowed propose detailed mechanism for isolated molecule anion thus suggest more general nucleophiles.
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