Binding of azole drugs to heme: A combined MS/MS and computational approach

Alberto De Petris,Maria Elisa Crestoni,Adele Pirolli,Carme Rovira,Javier Iglesiasfernandez,Barbara Chiavarino,Rino Ragno,Simonetta Fornarini

Polyhedron（2015）

引用 7|浏览23

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摘要

The net interaction between antifungal drugs and the target prosthetic group, a ferric heme, has been evaluated using experimental and theoretical tools. Imidazole- and triazole-based drugs are bound with about equal strength, indicating that the environment embedding the heme plays a key role in tuning specific inhibitory activity.

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关键词

Antifungal agents,Mass spectrometry,Density functional theory calculations,Ferric heme,Binding energy

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