A Bioinformatic Analysis Predicts That Cannabidiol Could Function as a Potential Inhibitor of the MAPK Pathway in Colorectal Cancer
Abstract
:1. Introduction
2. Materials and Methods
2.1. Chemical Entities of Biological Interest
2.2. High-Throughput Docking
2.3. Reactome
2.4. Protein–Ligand Docking Prediction
2.5. Amino Acid Residue Identification at Docking Sites
3. Results
4. Discussion
4.1. CBD Could Act as a Tyrosine Kinase Inhibitor
4.2. CBD Targets Switch I and Switch II in RAS Isoforms
4.3. DFG Motif as a Potential Target of CBD
4.4. Additional Targets for CBD-Induced Inhibition
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Protein Name | Vina Score | Hydrogen Bond Formed with CBD | Hydrophobic Interactions Formed with CBD |
---|---|---|---|
BRAF | −8.9 | Asp594 | Gly594, Leu505, Phe595, Ile527, Ser467, Leu514, Val471, Lys483, Thr529, Phe583, Ala481, Gln530 |
EGFR | −8.8 | Lys745 | Phe723, Leu747, Leu788, Leu858, Asp855, Phe856, Met766, Leu777, Met790 |
KRAS | −8.5 | Lys117, Gly31, Gly13 | Lys16, Ser17, Asn116, Ala18, Phe28, Asp30, Val29, Tyr32, Thr35 |
MEK1 | −8.0 | None | Phe209, Val211, Leu118, Asp208, Met143, Gly77, Leu197, Val82, Cys207, Ala95, Lys97, Val127, Ile141 |
ERK2 | −7.9 | Lys54 | Met108, Leu107, Leu156, Ile31, Asn154, Ser153, Tyr36, Asp167, Ile56, Val39, Gln105, Ala52 |
ERK1 | −7.7 | Asp184 | Gly50, Lys131, Cys183, Gly49, Asp128, Val56, Met125, Ile48, Leu173, Ala52, Gly51, Tyr53, Ser170 |
NRAS | −7.6 | Gly13, Glu31 | Ala18, Ile21, Ser17, Asp33, Gly15, Val29, Tyr32, Asp30, Phe28, Lys147, Asp119, Lys117, Val14 |
cRAF | −7.6 | None | Leu476, Trp423, Ser427, Gly426, Ala373, Leu406, Val374, Lys375, Asp486, Val363, Ser357, Gly358, Phe475, Cys424 |
MEK2 | −7.5 | Asp212 | Ala80, Ser198, Gly81, Gly79, Gly84, Met147, Val86, Gly153, Met150, Ala99, Leu78, Leu201, Asp156, Ser154 |
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du Plessis, J.; Deroubaix, A.; Omar, A.; Penny, C. A Bioinformatic Analysis Predicts That Cannabidiol Could Function as a Potential Inhibitor of the MAPK Pathway in Colorectal Cancer. Curr. Issues Mol. Biol. 2024, 46, 8600-8610. https://doi.org/10.3390/cimb46080506
du Plessis J, Deroubaix A, Omar A, Penny C. A Bioinformatic Analysis Predicts That Cannabidiol Could Function as a Potential Inhibitor of the MAPK Pathway in Colorectal Cancer. Current Issues in Molecular Biology. 2024; 46(8):8600-8610. https://doi.org/10.3390/cimb46080506
Chicago/Turabian Styledu Plessis, Julianne, Aurelie Deroubaix, Aadilah Omar, and Clement Penny. 2024. "A Bioinformatic Analysis Predicts That Cannabidiol Could Function as a Potential Inhibitor of the MAPK Pathway in Colorectal Cancer" Current Issues in Molecular Biology 46, no. 8: 8600-8610. https://doi.org/10.3390/cimb46080506