ArticleFrontiers in pharmacology2024
Targeting hexokinase 2 for oral cancer therapy: structure-based design and validation of lead compounds.
Article in Frontiers in pharmacology, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed, 10 citations in OpenAlex.
- Proteolysis‑targeting chimeras in oral squamous cell carcinoma: Current evidence, translational challenges and future directions (Review).Molecular medicine reports · 2026Review
- Deciphering Mutational Impacts on c-Src-HK2 Interaction in Colorectal Cancer Progression, and Identification of Potential Phytocompounds Inhibitors: A Molecular Simulation and Free Energy Calculation Approach.Current medicinal chemistry · 2026Article
- 1,2,4-Triazole-Acetamide Conjugates as hEGFR Inhibitors: Synthesis, Anticancer Evaluation, and In Silico Studies.Chemistry & biodiversity · 2026Article
- Computational assessment of natural compounds as potential hexokinase 2 inhibitors.In silico pharmacology · 2025Article
- Hexokinase 2 promotes tumor development and progression.American journal of cancer research · 2025Review
- Targeting glycolysis: exploring a new frontier in glioblastoma therapy.Frontiers in immunology · 2024Review
Corrections and comments
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The pursuit of small molecule inhibitors targeting hexokinase 2 (HK2) has significantly captivated the field of cancer drug discovery. Nevertheless, the creation of selective inhibitors aimed at specific isoforms of hexokinase (HK) remains a formidable challenge. Here, we present a multiple-pharmacophore modeling approach for designing ligands against HK2 with a marked anti-proliferative effect on FaDu and Cal27 oral cancer cell lines. Molecular dynamics (MD) simulations showed that the prototype ligand exhibited a higher affinity towards HK2. Complementing this, we put forth a sustainable synthetic pathway: an environmentally conscious, single-step process facilitated through a direct amidation of the ester with an amine under transition-metal-free conditions with an excellent yield in ambient temperature, followed by a column chromatography avoided separation technique of the identified lead bioactive compound (
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.