In Silico Molecular Docking and Pharmacokinetic Evaluation of Cannabinoid Derivatives as Multi-Target Inhibitors for EGFR, VEGFR-1, and VEGFR-2 Proteins
In silico evaluation identifies cannabinoid derivatives as potential multi-target inhibitors for cancer therapy, suggesting pathways for future research.
Key Points
The study aims to assess the multi-target inhibitory potential of cannabinoid derivatives against key cancer proteins.
Conducted molecular docking simulations with 110 cannabinoid derivatives
Identified recurrent hits using AutoDock Vina across three targets: EGFR, VEGFR-1, and VEGFR-2
Predicted pharmacokinetic properties including ADME profiles and blood-brain barrier permeability
Eight cannabinoid derivatives showed inhibitory potential across all targets
Ajulemic Acid demonstrated optimal pharmacokinetic properties and a favorable safety profile
2′-Hydroxy-Delta (9)-THC showed potential for CNS exposure due to blood-brain barrier permeability