In vitro and in silico analyses reveal chromenopyridine derivatives inhibit 6PGD, suggesting potential in cancer therapy.
Key Points
This research aims to evaluate the inhibitory effects of chromeno[4,3-b]pyridine-benzisoxazole derivatives on the enzyme 6PGD and their antioxidant properties.
Conducted in vitro analyses to determine K i values for compounds
Performed molecular dynamics simulations for structural stability evaluation
Utilized MM/PBSA binding free energy calculations
Conducted antioxidant tests using various methods
Compound 1 displayed the strongest inhibitory activity with a K i of 1.77 μM
Molecular dynamics simulations confirmed structural stability of enzyme-ligand complex
Binding free energy calculations indicated interaction stability with a total energy of −26.78 ± 0.62 kJ/mol
Chromenopyridine derivatives exhibited superior antioxidant capacity compared to reference anticancer drugs