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Bioorg Med Chem. 2004 Jun 1;12(11):2937-50.

Modeling and interactions of Aspergillus fumigatus lanosterol 14-alpha demethylase 'A' with azole antifungals.

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1
VLife Science Technologies Pvt. Ltd, 1 Akshay Residency, Plot # 50 Anand Park, Aundh Pune 411 007, India.

Abstract

Recent identification of the sterol 14-alpha demethylase genes (CYP51 A and B) from Aspergillus fumigatus and other species by Mellado et al. (J. Clin. Microbiol. 2001, 39(7), 2431-2438), has opened up possibilities of investigating the interactions of azole antifungals with the enzyme(s) from fungi. This study describes for the first time, a model of the three-dimensional structure of A. fumigatus 14-alpha demethylase (AF-CYP51A), using the crystal structure of Mycobacterium tuberculosis 14-alpha demethylase (PDB code:1EA1) as a template. The paper also describes the various interactions between azole antifungals and the target from A. fumigatus (AF-CYP51A). Quantitative evaluation of these interactions is done using COMBINE analysis to understand contributions of active site residues to ligand activity. It also provides explanation for the activity/inactivity of different ligands for AF-CYP51A.

PMID:
15142553
DOI:
10.1016/j.bmc.2004.03.034
[Indexed for MEDLINE]

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