Croatica Chemica Acta, Vol. 78 No. 1, 2005.
Original scientific paper
Application of Graph Theory: Topological Models for Prediction of CDK-1 Inhibitory Activity of Aloisines
Viney Lather
Anil K. Madan
Abstract
Relationship between the topological indices and cyclin-dependent kinase-1 (CDK-1/cyclin B) inhibitory activity of 6-phenyl[5H]pyrrolo[2,3-b]pyrazines (aloisines) was investigated. Three topological indices – the Wiener Index, a distance-based topological descriptor, the Zagreb group parameter, an adjacency based topological descriptor, and the eccentric connectivity index, an adjacency-cum-distance based topological descriptor were used in the study. A data set comprising 51 analogues of aloisine was selected for the present study. Values of the Wiener index, the Zagreb group parameter and the eccentric connectivity index for each of the 51 analogues included in the data set were computed using an in-house computer program. Resultant data was analyzed and suitable models were developed after identification of active ranges. A biological activity was then assigned to each compound using these models, which was then compared with the reported CDK-1 inhibitory activity. Accuracy of prediction using these models was found to vary from a minimum of ≈82 % to a maximum of 84 %. .
Keywords
topological indices; Wiener index; eccentric connectivity index; Zagreb group parameter; cyclin-dependent kinase; CDK
Hrčak ID:
2666
URI
Publication date:
24.3.2005.
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