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Relationships between Wiener’s index W (a distance based topological descriptor), the Zagreb group parameter M 1 (an adjacency based topological descriptor), and the eccentric connectivity index ξc (an adjacency-cum-distance based topological descriptor) of thiophenes, on the one hand, and their agonist allosteric enhancer activity with respect to human A1 adenosine receptors, on the other hand, have been studied. A training set comprising 59 analogs of substituted thiophenes was selected and the corresponding values of Wiener’s index, the Zagreb group parameter, and the eccentric connectivity index for each compound were calculated. The results were analyzed and suitable models were developed after determination of the activity ranges. Subsequently, the biological activity was assigned using these models to each compound involved in the data set, and the results were compared to the reported agonist allosteric enhancer activity. The overall accuracy of prediction was found to vary from a minimum of 84% for a model based on the eccentric connectivity index to a maximum of 91% for a model based on the Zagreb group parameter.

Prediction of the agonist allosteric enhancer activity of thiophenes with respect to human A1 adenosine receptors using topological indices