Rational Design, Synthesis, and Biological Evaluation of Heterocyclic Quinolones Targeting the Respiratory Chain of Mycobacterium tuberculosis

J Med Chem. 2017 May 11;60(9):3703-3726. doi: 10.1021/acs.jmedchem.6b01718. Epub 2017 Apr 25.

Abstract

A high-throughput screen (HTS) was undertaken against the respiratory chain dehydrogenase component, NADH:menaquinone oxidoreductase (Ndh) of Mycobacterium tuberculosis (Mtb). The 11000 compounds were selected for the HTS based on the known phenothiazine Ndh inhibitors, trifluoperazine and thioridazine. Combined HTS (11000 compounds) and in-house screening of a limited number of quinolones (50 compounds) identified ∼100 hits and four distinct chemotypes, the most promising of which contained the quinolone core. Subsequent Mtb screening of the complete in-house quinolone library (350 compounds) identified a further ∼90 hits across three quinolone subtemplates. Quinolones containing the amine-based side chain were selected as the pharmacophore for further modification, resulting in metabolically stable quinolones effective against multi drug resistant (MDR) Mtb. The lead compound, 42a (MTC420), displays acceptable antituberculosis activity (Mtb IC50 = 525 nM, Mtb Wayne IC50 = 76 nM, and MDR Mtb patient isolates IC50 = 140 nM) and favorable pharmacokinetic and toxicological profiles.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Caco-2 Cells
  • Carbon-13 Magnetic Resonance Spectroscopy
  • Drug Design
  • Electron Transport / drug effects
  • Hep G2 Cells
  • High-Throughput Screening Assays
  • Humans
  • Microbial Sensitivity Tests
  • Mycobacterium tuberculosis / drug effects*
  • Mycobacterium tuberculosis / metabolism
  • Proton Magnetic Resonance Spectroscopy
  • Quinolones / chemical synthesis*
  • Quinolones / chemistry
  • Quinolones / pharmacokinetics
  • Quinolones / pharmacology*
  • Rats
  • Spectrometry, Mass, Electrospray Ionization
  • Structure-Activity Relationship
  • Toxicity Tests

Substances

  • Quinolones