Synthesis of anticancer agents: molecular docking and ADME studies of new hydropyrimidine linked amide-pyridine derivatives

AIM: To develop novel hydropyrimidine linked amide-pyridine hybrids as anticancer agents. MATERIALS AND METHODS: has been synthesized and evaluated for their in vitro cytotoxicity against breast (MCF-7, MDA-MB-231), pancreatic (AsPC-1, BxPC-3, SW1990), and normal cell lines (HEK-293, MRC-5, and MCF-10A). Further, in silico absorption, distribution, metabolism, and excretion (ADME), docking, molecular dynamics (MD) simulation and density functional theory (DFT) studies of potent hybrids were executed. RESULTS: ) and forms stable complex as revealed from docking and MD simulations. ADME analysis proposes favorable features for good oral bioavailability. CONCLUSION: as a promising lead for further biological evaluation and structural optimization toward the development of potential anticancer agents against pancreatic and breast cancers.