Design, synthesis, and anticancer evaluation of a novel imine-linked covalent organic framework correlated to molecular docking and DFT insights

) and stable interactions within human topoisomerase IIα, supported by multiple hydrogen bonding and hydrophobic interactions within the active site. Density Functional Theory (DFT) calculations further examined the electronic structure and reactivity of the monomers and the COF. Polymerization into COFTDTSC reduced the energy gap and increased electronic softness, enhancing molecular reactivity. The COF exhibited delocalized charge density, a moderate dipole moment, and strong electron-acceptor properties, suggesting potential for biological interactions, such as DNA binding and enzyme inhibition. From a green chemistry perspective, the design of COFTDTSC integrates bioactive building blocks within a stable, porous organic framework, offering a promising platform for sustainable anticancer material development. These findings highlight COFTDTSC as a multifunctional candidate for future biomedical applications.