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Computer analysis of structure-activity relationship for selective and nonselective inhibitors of cyclooxygenases 1 and 2

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%.

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Translated from Khimiko-Farmatsevticheskii Zhurnal, Vol. 41, No. 4, pp. 37–42, April, 2007.

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Khairullina, V.R., Mukhametov, A.D., Garifullina, G.G. et al. Computer analysis of structure-activity relationship for selective and nonselective inhibitors of cyclooxygenases 1 and 2. Pharm Chem J 41, 216–221 (2007). https://doi.org/10.1007/s11094-007-0049-7

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  • DOI: https://doi.org/10.1007/s11094-007-0049-7

Keywords

  • Vote Rule
  • Structural Sign
  • Keto Group
  • Diflunisal
  • Parecoxib