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Discovery of Mer kinase inhibitors by virtual screening using Structural Protein-Ligand Interaction Fingerprints
C Da1, M Stashko1, C Jayakody1
1Center for Integrative Chemical Biology and Drug Discovery, Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, CB #7360, Chapel Hill, NC 27599-7363, United States.
Bioorganic & Medicinal Chemistry
|February 2, 2015
Summary
Researchers identified new Mer kinase inhibitors for acute lymphoblastic leukemia (ALL) treatment. This discovery offers a promising alternative therapeutic strategy by targeting cancer cells and enhancing anti-tumor immunity.
Area of Science:
- Oncology
- Pharmacology
- Biochemistry
Background:
- Mer receptor tyrosine kinase is a key target in acute lymphoblastic leukemia (ALL).
- Existing Mer inhibitors show potential for both direct anti-cancer effects and immune modulation.
- A need exists for chemically distinct Mer inhibitor series to ensure robust therapeutic development.
Purpose of the Study:
- To identify a novel, chemically dissimilar series of Mer kinase inhibitors.
- To circumvent potential limitations of previously developed lead inhibitor series.
- To discover new therapeutic agents for acute lymphoblastic leukemia.
Main Methods:
- Utilized high-throughput virtual screening of approximately 3.8 million compounds.
- Employed docking simulations followed by Structural Protein-Ligand Interaction Fingerprints (SPLIF) analysis.
- Conducted in vitro kinase activity assays on 62 selected compounds.
Main Results:
- Identified 15 compounds with reliable dose-dependent Mer inhibitory activity.
- Achieved inhibitory potencies ranging from 0.46 microM to 9.9 microM.
- Validated the effectiveness of SPLIF filtering in enhancing virtual screening specificity.
Conclusions:
- Successfully identified a chemically distinct series of Mer kinase inhibitors.
- These novel inhibitors represent a viable back-up strategy for ALL therapeutic development.
- The findings support Mer kinase as a druggable target for pediatric leukemia.
