Application of Graph Theory: Relationship of Eccentric Connectivity Index and Wiener's Index with Anti-inflammatory Activity
✍ Scribed by S. Gupta; M. Singh; A.K. Madan
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 90 KB
- Volume
- 266
- Category
- Article
- ISSN
- 0022-247X
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✦ Synopsis
Graph theory was successfully applied in developing a relationship between chemical structure and biological activity. The relationship of two graph invariants ᎏthe eccentric connecti¨ity 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 connecti¨ity 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 connecti¨ity index as compared to 84% in the case of Wiener's Ž .