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In Silico Approach for Assessment of the Anti-Tumor Potential of Cannabinoid Compounds by Targeting Glucose-6-Phosphate Dehydrogenase Enzyme.
- Source :
-
Chemistry & biodiversity [Chem Biodivers] 2024 Nov; Vol. 21 (11), pp. e202401338. Date of Electronic Publication: 2024 Oct 08. - Publication Year :
- 2024
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Abstract
- Glucose-6-phosphate dehydrogenase (G6PD) is a pentose phosphate pathway (PPP) enzyme that generates NADPH, which is required for cellular redox equilibrium and reductive biosynthesis. It has been demonstrated that abnormal G6PD activation promotes cancer cell proliferation and metastasis. To date, no G6PD inhibitor has passed clinical testing successfully enough to be launched as a medicine. As a result, in this investigation, cannabinoids were chosen to evaluate their anticancer potential by targeting G6PD. Molecular docking indicated that three molecules, Tetrahydrocannabinolic acid (THCA), Cannabichromenic acid (CBCA), and tetrahydrocannabivarin (THCV), have the highest binding affinities for G6PD of -8.61, -8.39, and 8.01 Kcal mol. ADMET analysis found that all of them were safe prospective drug candidates. Molecular dynamics (MD) simulation and MM-PBSA analysis confirm the structural compactness and lower conformational variation of protein-ligand complexes, thereby maintaining structural stability and rigidity. Thus, our in silico investigation exhibited all three cannabinoids as potential competitive inhibitors of G6PD.<br /> (© 2024 Wiley-VHCA AG, Zurich, Switzerland.)
- Subjects :
- Humans
Enzyme Inhibitors pharmacology
Enzyme Inhibitors chemistry
Enzyme Inhibitors chemical synthesis
Dronabinol pharmacology
Dronabinol chemistry
Dronabinol analogs & derivatives
Dronabinol metabolism
Molecular Structure
Computer Simulation
Glucosephosphate Dehydrogenase antagonists & inhibitors
Glucosephosphate Dehydrogenase metabolism
Antineoplastic Agents pharmacology
Antineoplastic Agents chemistry
Antineoplastic Agents chemical synthesis
Cannabinoids pharmacology
Cannabinoids chemistry
Cannabinoids metabolism
Molecular Docking Simulation
Molecular Dynamics Simulation
Subjects
Details
- Language :
- English
- ISSN :
- 1612-1880
- Volume :
- 21
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Chemistry & biodiversity
- Publication Type :
- Academic Journal
- Accession number :
- 39109709
- Full Text :
- https://doi.org/10.1002/cbdv.202401338