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

The cytotoxicity (IC₅₀) and selectivity index are presented in Tables. Molecular docking analyses showed that compounds <b>5d</b>, <b>5e</b>, <b>11a</b>, and <b>11b</b> demonstrated significant binding energies. These consistent results support the notion that both practical and theoretical studies align regarding the anticancer properties of these new compounds. Furthermore, these findings emphasize the potential of these compounds in ongoing drug development efforts.