2. Academic Validation
  3. Identification of antitubercular benzothiazinone compounds by ligand-based design

Identification of antitubercular benzothiazinone compounds by ligand-based design

  • J Med Chem. 2012 Sep 13;55(17):7940-4. doi: 10.1021/jm3008882.
Tomislav Karoli 1,  Bernd Becker,  Johannes Zuegg,  Ute Möllmann,  Soumya Ramu,  Johnny X Huang,  Matthew A Cooper
Affiliations

Affiliation

  • 1 Institute for Molecular Bioscience, University of Queensland, St. Lucia, Queensland 4072, Australia.
PMID: 22916795 DOI: 10.1021/jm3008882
Abstract

1,3-Benzothiazin-4-ones (BTZs) are a novel class of TB drug candidates with potent activity against M. tuberculosis. An in silico ligand-based model based on structure-activity data from 170 BTZ compounds was used to design a new series. Compounds were tested against a panel of mycobacterial strains and were profiled for cytotoxicity, stability, and antiproliferative effects. Several of the compounds showed improved activity against MDR-TB while retaining low toxicity with higher microsomal, metabolic, and plasma stability.

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