Bulletin of the Korean Chemical Society

  • 제27권2호
  • /
  • Pages.273-276
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  • 2006
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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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)
  • 발행 : 2006.02.20
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초록

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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참고문헌

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  8. Isatin sulfonamides: potent caspases-3 and -7 inhibitors, and promising PET and SPECT radiotracers for apoptosis imaging vol.7, pp.9, 2006, https://doi.org/10.4155/fmc.15.52