Three-dimensional quantitative structure-activity relationship (QSAR) and receptor mapping of cytochrome P-450(14...

Molecular modeling was performed by a combined use of conformational analysis and 3D-QSAR methods to distinguish structural attributes common to a series of azole antifungal agents. Apex-3D program was used to recognize the common biophoric structural patterns of 13 diverse sets of azole antifungal compounds demonstrating different magnitudes of biological activity. Apex-3D identified three common biophoric features significant for activity: N1 atom of azole ring, the aromatic ring centroid 1, and aromatic ring centroid 2. A common biophore model proposed from the Apex-3D analysis can be useful for the design of novel cytochrome P-450(14 alpha DM) inhibiting antifungal agents.