A COMBINED USE OF QUANTUM CHEMICAL-PARAMETERS, HYDROPHOBIC AND GEOMETRICAL DESCRIPTORS TO ESTABLISH QSARS OF ALLYLAMINE ANTIMYCOTICS

Antifungal activities of a series of allylamines (Figure 1) were correlated with physicochemical parameters describing structural properties, such as lipophilicity, electronic distribution and steric requirements. A large number of physicochemical descriptors were calculated on the basis of a "possible" common conformation for all compounds studied. This conformation was deduced by crystallographic and theoretical studies. By an iteratively used, stepwise, multiple regression analysis (st-MRL), the initial set of 27 descriptors could be reduced to a number of 8-9 with only minimal loss of information content. Hence, three highly significant regression equations were established, indicating distinct requirements for the antimycotic activity against three different families of fungi.