QSAR OF SOME ANTIFUNGAL ACTIVE BENZOXAZOLES AND BENZIMIDAZOLES AGAINST C. albicans

Bu çalışmada, benzoksazol ve benzimidazol halkası içeren bazı izosterik heterosiklik bileşiklerin Kantitatif Yapı-Etki ilişkileri analizi Candida albicans'a karşı gösterdikleri antifungal aktiviteleri için araştırıldı, İlaç tasarımında kılavuz bileşik oluşumunun ve /veya optimizasyonunun sağlanmasında FreeWilson metodu, Kantitatif Yapı-Etki İlişkileri analizinde yararlı alternatif bir yöntemdir. Bu seri bileşikler içinde kılavuz bileşiğin optimizasyonu, kullanılan yapısal parametrelerin Free-Wilson analizi sonucunda elde edilen aktiviteye katkıları ile belirlenmiştir. Free-Wilson analizi sonucunda, antifungal aktivite için heterosiklik sistemin 2. konumda 2- siklohekziletil yapısını içermesi ve 5-Cl grubunun diğerlerine göre daha önemli olduğu saptanmıştır.

Anahtar Kelimeler:

Benzoksazol, Benzimidazol, Antifungal aktivite, Kantitatif yapı-etki ilişkileri. Free-Wilson analizi

BAZI ANTIFUNGAL ETKİLİ BENZOKSAZOL VE BENZİMİDAZOLLERİN C. albicans'a. KARŞI KANTİTATİF YAPI-ETKİ İLİŞKİLERİ

In this study, QSAR analysis of some isosteric heterocyclic compounds including benzoxazole and benzimidazole derivatives were studied for the antifungal activity against Candida albicans. The FreeWilson approach is a valuable alternative tool in QSAR analysis for evaluating the lead generation and / or optimization in drug design. Predictions for the lead optimization in this series of compounds have been described by the results obtained from Free-Wilson analysis with the determination of the activity contributions of the performed structural descriptors. The results of Free-Wilson analysis suggest that having 2-cyclohexylethyl moiety at the 2nd position on the heterocyclic system is significant for the antifungal activity and 5-CI group is the most favorable substituent among the others.

Keywords:

Benzoxazole Benzimidazole, Antifungal activity, QSAR, Free-Wilson analysis,

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