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Targeting Tuberculosis: Novel Scaffolds for Inhibiting Cytochrome bd Oxidase
Open accessPublished version of a preprint
Abstract
Abstract Discovered in the 1920s, cytochrome bd is a terminal oxidase that has received renewed attention as a drug target since its atomic structure was first solved in 2016. Only found in prokaryotes, we study it here as a drug target for Mycobacterium tuberculosis ( Mtb ). Most previous drug discovery efforts towards cytochrome bd have involved analogs of the canonical substrate quinone, known as Aurachin D. Here we report six new cytochrome bd inhibitor scaffolds determined from a computational screen totaling over one million molecules and confirmed on target activity through in vitro testing. These scaffolds provide new avenues for lead optimization towards Mtb therapeutics.
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Metadata
- Authors
- Seitz, C., Ahn, S.-H., Wei, H., Kyte, M., Cook, G. M., Krause, K. L., & McCammon, J. A.
- Affiliations
- University of California San Diego (US)
- University of California, Davis (US)
- University of Otago (NZ)
- Corresponding author
- Seitz, Christian
- Ahn, Surl-Hee
- Krause, Kurt L.
- Venue
- Journal of Chemical Information and Modeling
- Publisher
- American Chemical Society (ACS)
- Published
- 2024-06-14
- Volume
- 64
- Issue
- 13
- Pages
- 5232-5241
- ISSN
- 1549-9596 (ISSN-L)
- 1549-960X
- OpenAlex
- W4399671402
- Cited by
- 11
- References
- 1
- Citations by year
- 2026: 4 · 2025: 5 · 2024: 2
- FWCI
- 2.31
- Type
- journal article
- Language
- en
- Open access
- green
- doi.org
- Licence
- Locations
- Journal of Chemical Information and Modeling (publishedVersion)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion)
- PubMed (publishedVersion)
- eScholarship (California Digital Library) (submittedVersion, cc-by)
- Funders
- University of California, Davis
- Health Research Council of New Zealand (23-396)
- Royal Society Te Aparangi (UOO1702)
- Marsden Fund (UOO1603)
- National Science Foundation (1548562, DGE- 1650112)
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Health Sciences › Medicine › Infectious Diseases › Tuberculosis Research and Epidemiology
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Characterization of Heterocyclic Compounds
- Keywords
- cytochrome bd oxidase, Mycobacterium tuberculosis, tuberculosis drug targets, lead optimization
- MeSH terms
- Antitubercular Agents, Enzyme Inhibitors, Models, Molecular, Mycobacterium tuberculosis, Oxidoreductases, Tuberculosis, Molecular Docking Simulation
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