Structure-activity study on antiulcer agents using Wiener's topological index and molecular connectivity index.

Abstract

The relationship of Wiener's topological index and molecular connectivity index with antiulcer activity of a series of 4-substituted-2-guanidino thiazole analogs has been investigated. The values of Wiener's topological index and molecular connectivity index of 128 compounds were computed and active ranges were identified. The activity assigned to each analog using these topological descriptors was subsequently compared with the reported in vitro and in vivo activities against gastric hydrogen-potassium stimulated adenosine triphosphatase (H+K(+)-ATPase) enzyme. Predictions with an accuracy of the order of approximately 89% were observed with regard to in vivo activity using these topological indices.