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Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays
Published on: October 23, 2019
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Multi-Targeting Bioactive Compounds Extracted from Essential Oils as Kinase Inhibitors
Annalisa Maruca1,2, Delia Lanzillotta3, Roberta Rocca2,3
1Dipartimento di Scienze della Salute, Università "Magna Græcia" di Catanzaro, Campus Universitario "S. Venuta", Viale Europa, Loc. Germaneto, 88100 Catanzaro, Italy.
Molecules (Basel, Switzerland)
|May 10, 2020
Summary
Essential oils show promise as natural kinase inhibitors for multi-target cancer therapy. Computational screening identified cinnamyl cinnamate as a potential lead compound with antiproliferative activity.
Area of Science:
- Pharmacology and Cheminformatics
- Computational Biology
- Natural Product Chemistry
Background:
- Essential oils (EOs) are utilized in aromatherapy and investigated for anti-cancer properties, including apoptosis induction.
- Kinase inhibitors are crucial in cancer therapy, and polypharmacology (multi-target action) offers potential therapeutic advantages.
- Computational methods can predict ligand activity, identify off-targets, and reveal synergistic effects for multi-target drug discovery.
Purpose of the Study:
- To explore essential oils as a source of novel kinase inhibitors with polypharmacological profiles.
- To utilize Structure-Based Virtual Screening (SBVS) to identify potential kinase inhibitors from a chemoinformatics database of EOs.
- To evaluate the antiproliferative activity of promising EO-derived compounds.
Main Methods:
- Structure-Based Virtual Screening (SBVS) against protein kinase X-ray models from the Protein Data Bank (PDB).
- Chemoinformatics database of essential oils used for screening.
- Induced Fit Docking (IFD) protocol for in-depth analysis of top compounds.
- Biological testing of cinnamyl cinnamate for antiproliferative activity on cancer cell lines.
Main Results:
- Thirteen essential oil molecules were identified as potential multi-target kinase inhibitors based on theoretical binding affinity.
- The top two compounds were further analyzed using Induced Fit Docking (IFD) to refine binding mode predictions.
- Cinnamyl cinnamate demonstrated significant binding affinity to five different kinases and exhibited antiproliferative activity in biological assays.
Conclusions:
- Essential oils represent a valuable resource for discovering novel kinase inhibitors with multi-target capabilities.
- Computational approaches, including SBVS and IFD, are effective for identifying and characterizing potential drug leads from natural products.
- Cinnamyl cinnamate is a promising lead compound for further optimization as an anti-cancer agent targeting multiple kinases.
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