Computer analysis of structure-activity relationship for selective and nonselective inhibitors of cyclooxygenases 1 and 2 |
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| Authors: | V. R. Khairullina A. D. Mukhametov G. G. Garifullina A. Ya. Gerchikov L. A. Tyurina F. S. Zarudii |
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| Affiliation: | (1) Bashkir State University, Ufa, Bashkortostan, 450074, Russia;(2) Ufa State Petroleum Technological University, Ufa, Bashkortostan, 450062, Russia;(3) Institute of Organic Chemistry, Ufa Scientific Center, Russian Academy of Sciences, Ufa, Bashkortostan, 450054, Russia |
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| Abstract: | A model for predicting cyclooxygenase (COX-1 and COX-2) selectivity of chemical compounds is developed using a computer Structure-Activity Relationship & Design (SARD-21) system. Structural features characteristic of nonsteroidal antiinflammatory drugs (NSAIDs) selectively acting on each of the COX isoforms are established for the first time. Validation of this model on a test set of 20 structures showed recognition at the level of 85%. __________ Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 41, No. 4, pp. 37–42, April, 2007. |
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