We demonstrate herein the synthesis of a new copper Schiff base complex immobilized on silica‐coated Fe3O4 nanoparticles. The structure and composition of this magnetic nanocatalyst were analyzed using Fourier transform infrared (FT‐IR), X‐ray powder diffraction (XRD), vibrating sample magnetometry (VSM), scanning electron microscopy (SEM), energy dispersive X‐ray (EDX) and inductively coupled plasma atomic emission spectroscopy (ICP‐AES). This nanocomposite was found to be an efficient nanocatalyst for the synthesis of polysubstituted pyrrole derivatives and the products were isolated with high turnover number (TON) and high to excellent yields. Among the new synthesized polysubstituted pyrrole derivatives, we explored the first computational and experimental binding study of methyl 1‐benzyl‐4‐(furan‐2‐yl)‐2‐methyl‐1H‐pyrrole‐3‐carboxylate (SP‐10) with calf thymus deoxyribonucleic acid (ct‐DNA), suggesting their application as potential anticancer activity. In addition, the binding modes of SP‐10 with DNA and human serum albumin (HSA) were verified by molecular docking technique.
