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A Bioinformatic Analysis Predicts That Cannabidiol Could Function as a Potential Inhibitor of the MAPK Pathway in
Julianne du Plessis1, Aurelie Deroubaix1,2, Aadilah Omar1
1Department of Internal Medicine, Oncology Division, Faculty of Health Sciences, University of the Witwatersrand, 7 York Road, Parktown, Johannesburg 2193, South Africa.
Abstract:
Colorectal cancer (CRC), found in the intestinal tract, is initiated and progresses through various mechanisms, including the dysregulation of signaling pathways. Several signaling pathways, such as EGFR and MAPK, involved in cell proliferation, migration, and apoptosis, are often dysregulated in CRC. Although cannabidiol (CBD) has previously induced apoptosis and cell cycle arrest in vitro in CRC cell lines, its effects on signaling pathways have not yet been determined. An in silico analysis was used here to assess partner proteins that can bind to CBD, and docking simulations were used to predict precisely where CBD would bind to these selected proteins. A survey of the current literature was used to hypothesize the effect of CBD binding on such proteins. The results predict that CBD could interact with EGFR, RAS/RAF isoforms, MEK1/2, and ERK1/2. The predicted CBD-induced inhibition might be due to CBD binding to the ATP binding site of the target proteins. This prevents the required phosphoryl transfer to activate substrate proteins and/or CBD binding to the DFG motif from taking place, thus reducing catalytic activity.
Insights
Cannabidiol (CBD) may inhibit colorectal cancer (CRC) progression by targeting key signaling pathways like EGFR and MAPK. This study predicts CBD
Area of Science:
- Oncology
- Molecular Biology
- Pharmacology
Background:
- Colorectal cancer (CRC) involves dysregulated signaling pathways crucial for cell functions.
- Cannabidiol (CBD) shows in vitro anti-cancer effects on CRC cell lines, but its molecular targets are unclear.
- Epidermal Growth Factor Receptor (EGFR) and Mitogen-Activated Protein Kinase (MAPK) pathways are frequently altered in CRC.
Purpose of the Study:
- To investigate the potential molecular interactions of Cannabidiol (CBD) with key proteins in colorectal cancer (CRC) signaling pathways.
- To predict the binding sites and mechanisms of CBD interaction with target proteins using computational methods.
- To hypothesize the functional consequences of CBD binding on these signaling pathways.
Main Methods:
- In silico analysis to identify potential CBD-binding partner proteins.
- Molecular docking simulations to predict CBD binding sites on selected proteins.
- Literature review to hypothesize the functional impact of CBD-protein interactions.
Main Results:
- CBD is predicted to interact with Epidermal Growth Factor Receptor (EGFR), RAS/RAF isoforms, MEK1/2, and ERK1/2.
- CBD binding is hypothesized to occur at the ATP-binding site or DFG motif of these proteins.
- This interaction is predicted to inhibit the catalytic activity of the target signaling proteins.
Conclusions:
- CBD may exert its anti-cancer effects in colorectal cancer (CRC) by inhibiting critical signaling pathways.
- The predicted inhibition mechanism involves blocking ATP binding or altering protein conformation, thus reducing signaling.
- These findings provide a molecular basis for CBD's potential therapeutic role in CRC treatment.
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