Application of Graph Theory: Prediction of Cytosolic Phospholipase A2 Inhibitory Activity of Propan-2-ones

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 cytosolic phospholipase A2 inhibitory activity of propan-2-ones has been investigated. A training set comprising 44 analogues of substituted propan-2-ones was selected for the present investigations. The values of the Wiener’s index, Zagreb group parameter and eccentric connectivity index for each of 44 analogues comprising the data set were computed. Resultant data was analyzed and suitable models were developed after identification of active ranges. Subsequently, biological activity was predicted for each analogue involved in the data set using these models, which was then compared with the reported cytosolic phospholipase A2 inhibitory activity. Accuracy of prediction was found to vary from a minimum of ∼84% for model based on Zagreb group parameter to a maximum of 88% for model based on eccentric connectivity index.

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