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

Journal of the Brazilian Chemical Society

Sabrina G. R. Mota²  Tânia F. Barros¹  Marcelo S. Castilho² 

[1] ,Laboratório de Bioinformática e Modelagem Molecular

关键词: 2D QSAR;    Candida albicans;    azole;    ergosterol;   

DOI  :  10.1590/S0103-50532009000300007

来源: SciELO

【 摘 要 】

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 on structural and chemical features that are important for the antifungal activity of azole derivatives, classical 2D QSAR and hologram QSAR (HQSAR) studies were performed for a diverse set of 52 bifonazole derivatives with antifungal activity. Topological descriptors, employed in Classical QSAR studies, resulted in models with low correlation (r² = 0.38, q² = 0.27) and lack of predictive power (r²pred = -0.6). On the other hand molecular holograms afforded HQSAR models with good correlation coefficients (r² = 0.92, q² = 0.65) and good predictive ability (r²pred = 0.79).

【 授权许可】

CC BY   
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