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J Chem Inf Model. 2012 Nov 26;52(11):3053-63. doi: 10.1021/ci3004418. Epub 2012 Nov 8.

Virtual screening yields inhibitors of novel antifungal drug target, benzoate 4-monooxygenase.

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1
Faculty of Medicine, Institute of Biochemistry, University of Ljubljana, Vrazov trg 2, SI-1000 Ljubljana, Slovenia. sabina.berne@mf.uni-lj.si

Abstract

Fungal CYP53 enzymes are highly conserved proteins, involved in phenolic detoxification, and have no homologues in higher eukaryotes, rendering them favorable drug targets. Aiming to discover novel CYP53 inhibitors, we employed two parallel virtual screening protocols and evaluated highest scoring hit compounds by analyzing the spectral binding interactions, by surveying the antifungal activity, and assessing the inhibition of catalytic activity. On the basis of combined results, we selected 3-methyl-4-(1H-pyrrol-1-yl)benzoic acid (compound 2) as the best candidate for hit-to-lead follow-up in the antifungal drug discovery process.

PMID:
23092521
DOI:
10.1021/ci3004418
[Indexed for MEDLINE]
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