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MCASE study of the multidrug resistance reversal activity of propafenone analogs

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Abstract

A database containing 130 propafenone type chemicals which have been tested for their multidrug resistance (MDR) reversal activity was compiled. Using the Multiple Computer-Automated Structure Evaluation (MCASE) program to analyze this database, an underlying relationship between MDR reversal activity and octanol/water partition coefficient was found. An MDR reversal model was created based on this database by the baseline activity identification algorithm (BAIA) of the MCASE program. The main phamacophores relevant to MDR reversal activity were identified.

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Authors and Affiliations

  1. Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio, 44106, USA

    Gilles Klopman & Hao Zhu

  2. Institute of Pharmaceutical Chemistry, University of Vienna, Althanstrasse 14, A-1090, Wien, Austria

    Gerhard Ecker

  3. Institute of Medical Chemistry, University of Vienna, Währingerstrasse 10, A-1090, Wien, Austria

    Peter Chiba

Authors
  1. Gilles Klopman
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  2. Hao Zhu
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  3. Gerhard Ecker
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  4. Peter Chiba
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Klopman, G., Zhu, H., Ecker, G. et al. MCASE study of the multidrug resistance reversal activity of propafenone analogs. J Comput Aided Mol Des 17, 291–297 (2003). https://doi.org/10.1023/A:1026124505322

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