Novel uracil derivatives as anti-cancer agents: Design, synthesis, biological evaluation and computational studies

•A novel series of uracil-azole derivatives (4a-4j) were designed and synthesized as promising antiproliferative candidates.•Compounds 4e and 4f were found to be the most active compounds with IC50= 14.5 ± 2.4 and 2.85±1.4 μM against the MCF-7 and SW480 cell lines.•Molecular docking, pharmacokinetic profiles, and DFT analysis were performed to achieve the interactions between ligands and EGFR targets and the drug-likeness of the synthesized compounds.•The MD simulation study showed that 4f was stable in the active site of EGFR target and was confirmed docking results.