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Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening.

Publication ,  Journal Article
Zheng, Z; Parsons, JB; Tangallapally, R; Zhang, W; Rock, CO; Lee, RE
Published in: Bioorg Med Chem Lett
June 1, 2014

The elongation condensing enzymes in the bacterial fatty acid biosynthesis pathway represent desirable targets for the design of novel, broad-spectrum antimicrobial agents. A series of substituted benzoxazolinones was identified in this study as a novel class of elongation condensing enzyme (FabB and FabF) inhibitors using a two-step virtual screening approach. Structure activity relationships were developed around the benzoxazolinone scaffold showing that N-substituted benzoxazolinones were most active. The benzoxazolinone scaffold has high chemical tractability making this chemotype suitable for further development of bacterial fatty acid synthesis inhibitors.

Duke Scholars

Published In

Bioorg Med Chem Lett

DOI

EISSN

1464-3405

Publication Date

June 1, 2014

Volume

24

Issue

11

Start / End Page

2585 / 2588

Location

England

Related Subject Headings

  • Structure-Activity Relationship
  • Molecular Structure
  • Models, Molecular
  • Microbial Sensitivity Tests
  • Medicinal & Biomolecular Chemistry
  • Fatty Acid Synthase, Type II
  • Escherichia coli Proteins
  • Escherichia coli
  • Enzyme Inhibitors
  • Drug Evaluation, Preclinical
 

Citation

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Zheng, Z., Parsons, J. B., Tangallapally, R., Zhang, W., Rock, C. O., & Lee, R. E. (2014). Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening. Bioorg Med Chem Lett, 24(11), 2585–2588. https://doi.org/10.1016/j.bmcl.2014.03.033
Zheng, Zhong, Joshua B. Parsons, Rajendra Tangallapally, Weixing Zhang, Charles O. Rock, and Richard E. Lee. “Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening.Bioorg Med Chem Lett 24, no. 11 (June 1, 2014): 2585–88. https://doi.org/10.1016/j.bmcl.2014.03.033.
Zheng Z, Parsons JB, Tangallapally R, Zhang W, Rock CO, Lee RE. Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening. Bioorg Med Chem Lett. 2014 Jun 1;24(11):2585–8.
Zheng, Zhong, et al. “Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening.Bioorg Med Chem Lett, vol. 24, no. 11, June 2014, pp. 2585–88. Pubmed, doi:10.1016/j.bmcl.2014.03.033.
Zheng Z, Parsons JB, Tangallapally R, Zhang W, Rock CO, Lee RE. Discovery of novel bacterial elongation condensing enzyme inhibitors by virtual screening. Bioorg Med Chem Lett. 2014 Jun 1;24(11):2585–2588.
Journal cover image

Published In

Bioorg Med Chem Lett

DOI

EISSN

1464-3405

Publication Date

June 1, 2014

Volume

24

Issue

11

Start / End Page

2585 / 2588

Location

England

Related Subject Headings

  • Structure-Activity Relationship
  • Molecular Structure
  • Models, Molecular
  • Microbial Sensitivity Tests
  • Medicinal & Biomolecular Chemistry
  • Fatty Acid Synthase, Type II
  • Escherichia coli Proteins
  • Escherichia coli
  • Enzyme Inhibitors
  • Drug Evaluation, Preclinical