ArticleiScience2024
Computational modeling of mast cell tryptase family informs selective inhibitor development.
Article in iScience, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Mast cell proteases and their significance in physiology, pathology, and therapeutic approaches.Pharmacological reviews · 2026Review
- Classifying Molecular Subtypes and Establishing a Prognosis Model using Oxidative Stress-related Genes for Lung Adenocarcinoma.Current medicinal chemistry · 2026Article
- The regulatory networks and mechanisms of bone microenvironment in tumorigenesis and metastasis.Journal of bone oncology · 2025Review
- Mast Cells in the Solid Tumor Microenvironment: Multiple Roles and Targeted Therapeutic Potential.Oncology research · 2025Review
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Authors and funding
11 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Mast cell tryptases, a family of serine proteases involved in inflammatory responses and cancer development, present challenges in structural characterization and inhibitor development. We employed state-of-the-art protein structure prediction algorithms to model the three-dimensional structures of tryptases α, β, δ, γ, and ε with high accuracy. Computational docking identified potential substrates and inhibitors, suggesting overlapping yet distinct activities. Tryptases β, δ, and ε were predicted to act on phenolic compounds, with β and ε additionally hydrolyzing cyanides. Tryptase δ may possess unique formyl-CoA dehydrogenase activity. Virtual screening revealed 63 compounds exhibiting strong binding to tryptase β (TPSB2), 12 exceeding the affinity of the known inhibitor. Notably, the top hit (3-chloro-4-methylbenzimidamide) displayed over 10-fold selectivity for tryptase β over other isoforms. Our integrative approach combining protein modeling, functional annotation, and molecular docking provides a framework for characterizing tryptase isoforms and developing selective inhibitors of therapeutic potential in inflammatory and cancer conditions.
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Registered trials
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