2D QSAR studies on a series of bifonazole derivatives with antifungal activity

• DOI: 10.1590/s0103-50532009000300007
• Publication Date: 2009-05-28T17:30:42Z
• Authors: Sabrina G. R. Mota; Tânia F. Barros; Marcelo S. Castilho
• Keywords: Bifonazole; Azole

Candida albicans (CA) has been identified as the major opportunistic pathogen in immunosuppressed patients. Most of currently available drugs are either highly toxic or becoming ineffective against resistant strains. An approach to overcome this burden relies on azole derivatives with increased potency and selectivity. Aiming at shedding some light structural chemical features that important for antifungal activity derivatives, classical 2D QSAR hologram (HQSAR) studies were performed a diverse set 52 bifonazole activity. Topological descriptors, employed Classical studies, resulted models low correlation (r² = 0.38, q² 0.27) lack predictive power (r²pred -0.6). On other hand molecular holograms afforded HQSAR good coefficients 0.92, 0.65) ability 0.79).