Study of Alloxan Inhibitors for Matrix Metalloproteinase-2
Author Information
Author(s): Giangreco Ilenia, Lattanzi Gianluca, Nicolotti Orazio, Catto Marco, Laghezza Antonio, Leonetti Francesco, Stefanachi Angela, Carotti Angelo
Primary Institution: University of Bari “Aldo Moro”
Hypothesis
Can alloxan-based compounds be effectively modified to inhibit MMP-2?
Conclusion
The study found that modified alloxan compounds can effectively inhibit MMP-2 with high affinity and selectivity.
Supporting Evidence
- The alloxan core was identified as a novel zinc-binding group for MMP-2.
- Molecular dynamics simulations showed that the ligand remains stable in the binding pocket.
- The highest affinity compound, BAM, exhibited a pIC50 of 7.06.
- BAM showed over 20-fold selectivity towards MMP-2 compared to MMP-9.
Takeaway
Scientists created new drugs from alloxan that can stop a specific enzyme related to cancer, making them potentially useful for treatment.
Methodology
The study used molecular dynamics simulations and free energy calculations to analyze the binding of alloxan derivatives to MMP-2.
Limitations
The study may have limitations in sampling protein conformations during simulations.
Digital Object Identifier (DOI)
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