A Combined Use of Quantum Chemical Parameters Hydrophobic and Geometrical Descriptors to Establish QSARs of Allylamine Antimycotics
Peter Hecht, Hermann Vyplel, Peter Nußbaumer, Heinz Berner · Quantitative Structure-Activity Relationships · 1992
Abstract 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‐MLR), the initial set of 27 descriptrs could be reduced to a number of 8–9 with only minimal loss of information content. Hence, three highly significant regression equations were established, indcating distinct requirements for the antimycotic activity against three different families of fungi.