Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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3D-QSAR of Non-peptidyl Caspase-3 Enzyme Inhibitors Using CoMFA and CoMSIA

  • Lee, Do-Young (Computer Aided Molecular Design Lab., Department of Chemistry, Inha University) ;
  • Hyun, Kwan-Hoon (Computer Aided Molecular Design Lab., Department of Chemistry, Inha University) ;
  • Park, Hyung-Yeon (Computer Aided Molecular Design Lab., Department of Chemistry, Inha University) ;
  • Lee, Kyung- A. (Computer Aided Molecular Design Lab., Department of Chemistry, Inha University) ;
  • Lee, Bon-Su (Computer Aided Molecular Design Lab., Department of Chemistry, Inha University) ;
  • Kim, Chan-Kyung (Computer Aided Molecular Design Lab., Department of Chemistry, Inha University)
  • Published : 2006.02.20
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Abstract

Three dimensional quantitative structure-activity relationship studies for a series of isatin derivatives as a nonpeptidyl caspase-3 enzyme inhibitor were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The first approach of non-peptidyl small molecules by 3D QSAR may be useful in guiding further development of potent caspase-3 inhibitors.

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References

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