Divergent modes of enzyme inhibition in a homologous structure-activity series.
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A docking screen identified reversible, noncovalent inhibitors (e.g., 1) of the parasite cysteine protease cruzain. Chemical optimization of 1 led to a series of oxadiazoles possessing interpretable SAR and potencies as much as 500-fold greater than 1. Detailed investigation of the SAR series subsequently revealed that many members of the oxadiazole class (and surprisingly also 1) act via divergent modes of inhibition (competitive or via colloidal aggregation) depending on the assay conditions employed.
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Many factors such as inherent experimental error can be a source of inaccuracies, limiting the average prediction error achievable on large datasets.
“Despite the efforts in collecting high-quality affinity data, many factors such as the inherent experimental error can be a source of inaccuracies, limiting the average prediction error achievable on large datasets (Shoichet, 2006; Ferreira et al., 2009; Sotriffer and Matter, 2011; Kramer et al., 2012).”
From Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges (2018) · cites this paper as Ferreira et al., 2009
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- Authors
- Ferreira, R. S., Bryant, C., Ang, K. K. H., McKerrow, J. H., Shoichet, B. K., & Renslo, A. R.
- Affiliations
- University of California, San Francisco (US)
- Corresponding author
- Shoichet, Brian K.
- Renslo, Adam R.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2009-07-28
- Volume
- 52
- Issue
- 16
- Pages
- 5005-5008
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- PMC
- PMC3760508
- OpenAlex
- W2053550167
- Cited by
- 88
- References
- 24
- Citations by year
- 2026: 1 · 2025: 1 · 2024: 4 · 2023: 4 · 2022: 4 · 2021: 3 · 2020: 3 · 2019: 7 · 2018: 2 · 2017: 13 · 2016: 5 · 2015: 10 · 2014: 3 · 2013: 10 · 2012: 4
- FWCI
- 4.72
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Locations
- Journal of Medicinal Chemistry (publishedVersion)
- PubMed (publishedVersion)
- Europe PMC (PubMed Central) (acceptedVersion)
- PubMed Central (acceptedVersion)
- Funders
- National Institute of General Medical Sciences (R01GM071630, GM71630)
- Topics
- Health Sciences › Medicine › Epidemiology › Trypanosoma species research and implications
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Cancer Research › Protease and Inhibitor Mechanisms
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Enzyme function and inhibition
- Keywords
- cruzain, cysteine protease, enzyme inhibition, oxadiazole, structure-activity relationship, competitive inhibition, colloidal aggregation
- MeSH terms
- Colloids, Cysteine Endopeptidases, Glycolates, Models, Molecular, Oxadiazoles, Structure-Activity Relationship, Trypanocidal Agents, Trypanosoma cruzi, Protozoan Proteins, Cysteine Proteinase Inhibitors, Databases, Factual, Parasitic Sensitivity Tests
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