Bronchospasmolytic activity and toxicity modelling of theophylline derivatives by a microcomputer based method.

The OASIS (Optimized Approach based on Structural Index Sets) microcomputer system was applied to model the bronchospasmolytic activity and toxicity of theophylline derivatives. The geometric and electronic factors responsible for biological activity of these compounds were determined. The molecular topology rather than compound metrics is the factor conditioning the theophylline activity. The opposite influence of topology on bronchospasmolytic activity and toxicity was established. Although the acceptor properties (acceptor superdelocalizability indices) determine both the activity and toxicity of the studied compounds the different positions of these effects is of decisive importance in both cases.