Synthesis, characterization, docking, MD simulation, and evaluation of antiproliferative effectiveness of new...

A series of six new compounds (1-6) were synthesized through the implementation of chemical reactions, employing the starting material 4-aminobenzophenone and six distinct aldehyde derivatives. The antiproliferative activities of the compounds 1-6 were evaluated to assess their potential as anticancer agents. Considering that structurally similar compounds have been reported as tubulin polymerization inhibitors, in silico studies were conducted to investigate the binding interactions of the synthesized derivatives with the colchicine-binding site of tubulin. Molecular docking studies indicated favorable binding affinities for all compounds toward the target site. Furthermore, molecular dynamics (MD) simulations confirmed the stability of the ligand-tubulin complexes, supporting the potential of these 4-aminobenzophenone derivatives as candidate tubulin-targeting anticancer agents.