Novel Hetero‐Catalyst Zn–BDC–Creatine MOF for Synthesizing Lawsone Derivatives: In Vitro Cytotoxic Evaluation and Molecular Docking Studies

ABSTRACT This study reports the synthesis and utilization of creatine‐functionalized Zn‐BDC MOF (zinc(II) benzenedicarboxylate metal–organic framework) as a heterogeneous catalyst for the Knoevenagel condensation reaction. The network structure of creatine‐functionalized Zn–BDC comprises zinc clusters interconnected by BDC, forming an MOF characterized by exceptional porosity, high surface area, and favorable structural properties. Incorporating creatine into the MOF introduces additional functionalities that may influence surface chemistry and structural stability. Characterization was conducted using energy dispersive x‐ray analysis (EDX), elemental mapping (EDS), scanning electron microscopy (SEM), thermal gravimetric analysis (TGA), and Fourier‐transform infrared spectroscopy (FT‐IR). The application of this catalyst in the synthesis of benzyloxyphenyl lawsone derivatives as organocatalysts immobilized on an MOF substrate was investigated, offering a nontoxic, cost‐effective, and straightforward synthetic approach. Notably, the catalyst maintained its catalytic activity over at least three successive cycles without any loss. Furthermore, the cytotoxic activities of the synthesized derivatives were evaluated against MCF‐7 and SW480 cell lines, and the interactions of selected promising compounds with topoisomerase IIα were predicted using AutoDock software.