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Predicting anti-allergic activity of 4-oxopyrimido [4,5-b]quinolines: Computational approach using topochemical indices

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Abstract

The relationship between the topochemical indices and antiallergic activity of 4-oxopyrimido[4,5-b]quinolines was investigated. Three topochemical indices—Wiener’s topochemical index, a distance-based topochemical descriptor; molecular connectivity topochemical index, an adjacency-based topochemical descriptor; and eccentric connectivity topochemical index, an adjacency-cum-distance based topochemical descriptor—were used for the present investigation. A data set comprising 49 analogs of substituted 4-oxopyrimido[4,5-b]quinolines was selected for the present study. The values of the Wiener’s topochemical index, molecular connectivity topochemical index, and eccentric connectivity topochemical index for each of the 49 analogs comprising the data set were computed. The resulting data were analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each analog involved in the data set via these models, which was then compared with the reported antiallergic activity. Accuracy of prediction was found to vary from a minimum of approximately 86% to a maximum of approximately 88%. These models offer vast potential for providing lead structures for the development of potent antiallergic agents.

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Authors and Affiliations

  1. Faculty of Pharmaceutical Sciences, M. D. University, Rohtak, 124 001, India

    Vipin Kumar & A. K. Madan

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  1. Vipin Kumar
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  2. A. K. Madan
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Correspondence to A. K. Madan.

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Kumar, V., Madan, A.K. Predicting anti-allergic activity of 4-oxopyrimido [4,5-b]quinolines: Computational approach using topochemical indices. Med Chem Res 16, 88–99 (2007). https://doi.org/10.1007/s00044-007-9011-1

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  • DOI: https://doi.org/10.1007/s00044-007-9011-1

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