ArticleInternational journal of molecular sciences2023
Theoretical Studies on Selectivity of HPK1/JAK1 Inhibitors by Molecular Dynamics Simulations and Free Energy Calculations.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
5 citing papers in PubMed.
- A Unified Hierarchical Multiscale Fusion Framework for Drug-Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Diffusion-Based Generative Model With Scaffold-Hopping Strategy Yields Highly Potent Bioactive Molecules.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- From inhibition to degradation: advances in highly selective targeting strategies for HPK1.Molecular diversity · 2026Review
- DiffMC-Gen: A Dual Denoising Diffusion Model for Multi-Conditional Molecular Generation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- An updated review of small-molecule HPK1 kinase inhibitors (2016-present).Future medicinal chemistry · 2024Review
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Hematopoietic progenitor kinase 1 (HPK1) is a negative regulator of T cell receptor, which has been regarded as a potential target for immunotherapy. Yu et al. observed the off-target effect of the high-throughput screening HPK1 kinase inhibitor hits on JAK1 kinase. The off-target effect is usually due to the lack of specificity of the drug, resulting in toxic side effects. Therefore, exploring the mechanisms to selectively inhibit HPK1 is critical for developing effective and safe inhibitors. In this study, two indazole compounds as HPK1 inhibitors with different selectivity towards JAK1 were used to investigate the selectivity mechanism using multiple computational methods, including conventional molecular dynamics simulations, binding free energy calculations and umbrella sampling simulations. The results indicate that the salt bridge between the inhibitor and residue Asp101 of HPK1 favors their selectivity towards HPK1 over JAK1. Information obtained from this study can be used to discover and design more potent and selective HPK1 inhibitors for immunotherapy.
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Registered trials
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