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Diclofenac identified as a kynurenine 3-monooxygenase binder and inhibitor by molecular similarity techniques

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Original languageEnglish
JournalACS Omega
Publication statusPublished - 2 Mar 2018


In this study, we apply a battery of molecular similarity techniques to known inhibitors of kynurenine 3-monooxygenase, querying each against a repository of approved, experimental, nutraceutical and illicit drugs. Four compounds are assayed against kynurenine 3-monooxygenase. Subsequently, diclofenac (also known by the trade names: Voltaren, Voltarol, Aclonac and Cataflam) has been confirmed as a human kynurenine 3-monooxygenase protein binder and inhibitor in cell lysate with low micromolar KD and IC50, respectively, and low millimolar cellular IC50. Hit to drug hopping, as exemplified here for one of the most successful anti-inflammatory medicines ever invented, holds great promise for expansion into new disease areas and highlights the not yet fully exploited potential of drug repurposing.

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