Wiktorowicz Włodzimierz, Markuszewsk- Michal, Krysiński Jerzy, Kaliszan Roman
Department of Biopharmaceutics and Pharmacodynamics, Medical University of Gdańsk, Poland.
Acta Pol Pharm. 2002 Jul-Aug;59(4):295-306.
The Quantitative Structure-Activity Relationships (QSAR) has been developed to relate antifungal activity against Candida albicans and Rhodotorula glutinis of new imidazole derivatives with their physico-chemical and structural properties. For 265 imidazole derivatives the most significant statistically equations has been obtained with correlation coefficients R=0.800 and R=0.820 in case of activity against Ca. and Rh.g., respectively. The overall antifungal activity has been described by means of size and bulkiness related parameters as well as polar and lipophilic interactions. The significance of lipophilicity in terms of n-octanol/water partition coefficient, ClogP, on antifungal potency against both fungi has been investigated. QSAR equations for different classes of antifungal activity have been obtained. With a very high probability level (92% and 96%) the weak or very weak antifungal potency against C.a. can be determined and thus the number of required experiments can be reduced.
定量构效关系（QSAR）已被用于研究新型咪唑衍生物对白色念珠菌和粘红酵母的抗真菌活性与其物理化学和结构性质之间的关系。对于265种咪唑衍生物，在针对白色念珠菌和粘红酵母的活性方面，分别获得了相关性系数R = 0.800和R = 0.820的最具统计学意义的方程。总体抗真菌活性已通过与大小和体积相关的参数以及极性和脂溶性相互作用来描述。研究了正辛醇/水分配系数ClogP所表示的亲脂性对两种真菌抗真菌效力的重要性。已获得不同类抗真菌活性的QSAR方程。在非常高的概率水平（92%和96%）下，可以确定对白色念珠菌的弱或非常弱的抗真菌效力，从而减少所需实验的数量。
