[Formation of models of the interaction between organophosphate compound structure and their ability to inhibit...

On the basis of a discrete-regression model earlier proposed by the authors, computer modelling of relationships between structure of organophosphorous compounds and their anticholinesterase activity was carried out. Values of kinetic constants of reversible and irreversible inhibition of human erythrocyte acetylcholinesterase and horse serum butyrylcholinesterase by more than 240 phosphoryl and thiophosphoryl compounds (from own and literature data) were used as initial basis. For description of these compounds' structure informational-topological, physico-chemical and donor-acceptor descriptors were used. By means of procedures of discriminant, regression and cluster analysis, the compounds studied were divided into groups according to the structure, and quantitative structure--activity correlations were found in most of the clusters. This study revealed some functional peculiarities of these compounds and allowed for rationalisation of search of effective compounds with anticholinesterase activity.