Application of graph theory: Relationship of eccentric connectivity index and Wiener's index with anti-inflammatory activity

Abstract

Graph theory was successfully applied in developing a relationship between chemical structure and biological activity. The relationship of two graph invariants-the eccentric connectivity index and the Wiener's index was investigated with regard to anti-inflammatory activity, for a data set consisting of 76 pyrazole carboxylic acid hydrazide analogues. The values of the eccentric connectivity index and the Wiener's index of each analogue in the data set were computed and active ranges were identified. Subsequently, each analogue was assigned a biological activity that was compared with the anti-inflammatory activity reported as percent reduction in paw swelling. Prediction with an accuracy of ∼90% was obtained using the eccentric connectivity index as compared to 84% in the case of Wiener's index. © 2002 Elsevier Science (USA).