Design, evaluation, cytotoxic activity, molecular docking, ADMET analysis, and dynamic simulations and the preparation of new isoxazoles, thiazoles, 1,3-thiazines, and thiazolopyrimidines derived from quinoline-pyridopyrimidines
Isoxazole and thiazolopyridopyrimidinones demonstrated the highest anticancer activity against multiple cancer cell lines, indicating strong therapeutic potential.
Molecular docking revealed that compounds 5d, 5e, 11a, and 11b exhibit favorable binding energies to cancer-related receptors, enhancing their clinical relevance.
The ADMET analysis confirmed that new compounds meet Pfizer's criteria for drug development, supporting their future use in therapies.
Molecular dynamics simulations showed stability of compound-receptor complexes, providing insights into their binding interactions over time.