Prediction of Anti-Inflammatory Activity of N-Arylanthranilic Acids: Computational Approach Using Refined Zagreb Indices
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Zagreb indices M 1 and M 2 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 M 1 c and M 2 c . The discriminating power of M 1 c and M 2 c was investigated and compared with that of Zagreb indices M 1 and M 2 . Both M 1 c and M 2 c exhibited much lower degeneracy without compromising with the discriminating power of M 1 and M 2 . 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.
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