Application of the statistical methods in systematic structure-activity relationship analysis of thiazole, benzothiazole and tetrahydroisoquinoline derivatives with biological activity.

The procedure of initial studies to evaluate usefulness of the collected data for performing efficient QSAR analysis of any group of pharmacologically active substances was worked out. Structure-Activity Relationship (SAR) study on the thiazole derivatives with H1-antihistamine activity, the benzothiazole derivatives with H3-antihistamine activity and tetrahydroisoquinoline (TIQ) derivatives with beta 2-adrenolytic activity, was performed by means of Factor Analysis (FA) and Regression Analysis (RA). The potential drug forms (neutral or ionic) in the particular physiological environment (pH) were used to examine the actual properties of the drug in its action place. It was determined based on their pKa values. The usefulness of the group cases selected for QSAR studies was evaluated, based on the relationship between their structural variability and the variability of their specific biological activity.