Imidazole-Functionalized Thieno[3,2- c ]quinolines as Promising Antiproliferative Agents: Design, Synthesis, NCI-60 Screening, and Computational Analysis

< 1 μM) across multiple aggressive tumor models. Integrated computational analyses, including docking, binding free-energy molecular mechanics with generalized Born and surface area calculations, molecular dynamics simulations, and density functional theory studies, supported enhanced interaction profiles and electronic adaptability of the optimized core relative to the parent series. Overall, the imidazole-functionalized thienoquinoline hybrids exhibit broad antiproliferative activity and improved predicted developability, identifying this chemotype as a valuable platform for further anticancer optimization and structure-activity investigations.