Exploring 2,5-diphenyl furan derivative as promising inhibitor of p53-MDM2 interaction for cancer therapy

The study highlights the synthesis of 2,5-diphenyl-furan 3,4-dimethyl dicarboxylate (DPFDCA), a furan-based scaffold, and its potential to inhibit the p53-MDM2 interaction to restore p53 function presents a unique approach for cancer treatment. The rigorous molecular docking studies and molecular dynamics (MD) simulation conducted in this study demonstrated the inhibitory effect of the furan-based small molecule DPFDCA on the p53-MDM2 interaction. Additionally, evaluation of ADMET pharmacokinetic properties and the drug likeness in silico revealed that DPFDCA could be safe and more effective drug for treating cancers. DPFDCA potentially inhibits p53-MDM2 interaction by blocking the p53-binding domain of MDM2 and was found to be a strong binding affinity comparable to the reference compound nutlin-3 towards MDM2 protein. These findings indicate that the 2,5-diphenyl furan-based derivative, DPFDCA could serve as a promising early lead compound for the development of new anticancer agents that target the p53-MDM2 interaction.