Diclofenac Identified as a Kynurenine 3-Monooxygenase Binder and Inhibitor by Molecular Similarity Techniques | Zendy

Steven Shave | Zendy; Kris McGuire | Zendy; Nhan T. Pham | Zendy; Damian J. Mole | Zendy; Scott P. Webster | Zendy; Manfred Auer | Zendy

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Diclofenac Identified as a Kynurenine 3-Monooxygenase Binder and Inhibitor by Molecular Similarity Techniques

Author(s) -

Steven Shave,

Kris McGuire,

Nhan T. Pham,

Damian J. Mole,

Scott P. Webster,

Manfred Auer

Publication year - 2018

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.7b02091

Subject(s) - diclofenac , repurposing , drug repositioning , ic50 , chemistry , monooxygenase , pharmacology , drug discovery , drug , computational biology , biochemistry , biology , enzyme , in vitro , cytochrome p450 , ecology

In this study, we apply a battery of molecular similarity techniques to known inhibitors of kynurenine 3-monooxygenase (KMO), querying each against a repository of approved, experimental, nutraceutical, and illicit drugs. Four compounds are assayed against KMO. Subsequently, diclofenac (also known by the trade names Voltaren, Voltarol, Aclonac, and Cataflam) has been confirmed as a human KMO protein binder and inhibitor in cell lysate with low micromolar K D and IC 50 , respectively, and low millimolar cellular IC 50 . 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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