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Prediction of Anti-Inflammatory Activity of N-Arylanthranilic Acids: Computational Approach Using Refined Zagreb Indices
S. Singh Sambi
Anil Kumar Madan
Puni tekst: engleski, pdf (133 KB)
Bajaj, S., Sambi, S.S., Madan, A.K. (2005). Prediction of Anti-Inflammatory Activity of N-Arylanthranilic Acids: Computational Approach Using Refined Zagreb Indices. Croatica Chemica Acta, 78(2), 165-174. Preuzeto s https://hrcak.srce.hr/7
Zagreb indices M1 and M2 have been refined to significantly reduce their degeneracy. The refined indices are sensitive to both the presence as well as relative position of the heteroatoms and have been termed as Zagreb topochemical indices M1 c and M2 c. The discriminating power of M1 c and M2 c was investigated and compared with that of Zagreb indices M1 and M2. Both M1 c and M2 c exhibited much lower degeneracy without compromising with the discriminating power of M1 and M2. Relationship between the anti-inflammatory activity of N-arylanthranilic acids and Zagreb indices and Zagreb topochemical indices was investigated. The values of all the four indices for each of the 112 compounds were calculated using an in-house computer program. The resulting data was analyzed and suitable models were developed after identification of the active ranges. Subsequently, biological activity was assigned to each of the compounds using these models, which was then compared with the reported anti-inflammatory activity. High accuracy of prediction was obtained using models based upon Zagreb indices and Zagreb topochemical indices.
topological index; Zagreb indices; N-arylanthranilic acids; anti-inflammatory agents; Zagreb topochemical indices
Hrčak ID: 7
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