The relationship of Wiener’s index–a distance-based topological descriptor, Zagreb group parameter – M1, an adjacency-based topological descriptor and eccentric connectivity index–an adjacency-cum-distance based topological descriptor with the carbonic anhydrase (CA) isozyme-II inhibitory activity of sulfonamides has been investigated. A training set comprising of 34 analogues of substituted sulfonamides was selected for the present investigations. The values of the Wiener’s index, Zagreb group parameter, and eccentric connectivity index for each of 34 analogues comprising the data set were computed. Resulting data was analyzed and suitable models were developed after identification of active ranges. Subsequently, a biological activity was assigned to each analogue involved in the data set using these models, which was then compared with the reported CA isozyme-II inhibitory activity. Accuracy of prediction was found to vary from a minimum of 82% for model based on Wiener’s index to a maximum of 88% for the model based on Zagreb group parameter. Moreover, highly active range of the proposed models also exhibited appreciable inhibitory activity against CA isozyme-I and CA isozyme-IV.
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Kumar, V., Madan, A.K. Application of graph theory: Models for prediction of carbonic anhydrase inhibitory activity of sulfonamides. J Math Chem 42, 925–940 (2007). https://doi.org/10.1007/s10910-006-9149-y
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DOI: https://doi.org/10.1007/s10910-006-9149-y