Structural signatures characteristic of high-, medium-, and low-efficiency inhibitors of the catalytic activity of 15-lipoxygenase (15-LOG) have been revealed using the SARD-21 (Structure Activity Relationship & Design) computer system. The degree of their influence on the efficiency of the inhibiting activity was estimated. Based on these data, two models are constructed for predicting the interval of LOG-inhibiting activity of various sulfur-, nitrogen-, and oxygen-containing heterocyclic compounds with an 80% prediction accuracy level for the two recognition methods. The revealed structural features can be used to construct highly selective inhibitors of 15-LOG catalytic activity.
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Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 45, No. 9, pp. 23–32, September, 2011.
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Khairullina, V.R., Gerchikov, A.Y., Taipov, I.A. et al. Structure–property relationships in series of natural and synthetic inhibitors of catalytic activity of 15-lipoxygenase. Pharm Chem J 45, 539–546 (2011). https://doi.org/10.1007/s11094-011-0675-y
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DOI: https://doi.org/10.1007/s11094-011-0675-y