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3D-QSAR Studies on 2-(indol-5-yl)thiazole Derivatives as Xanthine Oxidase (XO) Inhibitors
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  • Journal title : Journal of the Chosun Natural Science
  • Volume 8, Issue 4,  2015, pp.258-266
  • Publisher : The Research Institute of Chosun Natural Science
  • DOI : 10.13160/ricns.2015.8.4.258
 Title & Authors
3D-QSAR Studies on 2-(indol-5-yl)thiazole Derivatives as Xanthine Oxidase (XO) Inhibitors
Nagarajan, Santhosh Kumar; Madhavan, Thirumurthy;
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 Abstract
Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lung, kidney, heart, brain and plasma. It is involved in gout pathogenesis. In this study, we have performed Comparative Molecular Field Analysis (CoMFA) on a series of 2-(indol-5-yl) thiazole derivatives as xanthine oxidase (XO) inhibitors to identify the structural variations with their inhibitory activities. Ligand based CoMFA models were generated based on atom-by-atom matching alignment. In atom-by-atom matching, the bioactive conformation of highly active molecule 11 was generated using systematic search. Compounds were aligned using the bioactive conformation and it is used for model generation. Different CoMFA models were generated using different alignments and the best model yielded a cross-validated of 0.698 with five components and non-cross-validated correlation coefficient () of 0.992 with Fisher value as 236.431, and an estimated standard error of 0.068. The predictive ability of the best CoMFA models was found to be 0.653. The CoMFA study revealed that the position of the structure is important in influencing the biological activity of the inhibitors. Electro positive groups and bulkier substituents in this position enhance the biological activity.
 Keywords
Xanthine Oxidase;Gout;3D-QSAR;CoMFA;
 Language
English
 Cited by
1.
Comparative Molecular Similarity Index Analysis on 2-(indol-5-yl)thiazolederivatives as Xanthine Oxidase(XO)inhibitors,;;

조선자연과학논문집, 2016. vol.9. 3, pp.190-198 crossref(new window)
1.
Comparative Molecular Similarity Index Analysis on 2-(indol-5-yl)thiazolederivatives as Xanthine Oxidase(XO)inhibitors, Journal of the Chosun Natural Science, 2016, 9, 3, 190  crossref(new windwow)
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