Molecular Docking and Molecular Dynamics Simulations of Bendamustine Functionalized Al/B-N/P Nanocages as Potential Inhibitors of Cellular Tumor Antigen

Drug delivery based on nanocages is helpful in nanomedicine with the minimum side effects and targeting drugs in the cancer cell. Bendamustine, an anti-cancer drug, inhibits the activity of cancer cells in humans and is broadly used in the therapy of breast cancer. The interaction of single Bendamustine and Bendamustine @Al/B-N/P nanocages with P53 protein was studied. In this study, molecular docking and molecular dynamics simulations(MD) were conducted to investigate the interaction of some of the Bendamustine, Al/B-N/P nanocages with the P53 protein. The best pose of the configuration of Bendamustine and Bendamustine @Al/B-N/P nanocages in the active sites of the P53 protein results in negative binding energies. Complexes of Bendamustine@B12N12 and Bendamustine@B12P12 with P53 protein have the most binding energy. In addition, MD simulation was done on the stable complexes with high binding energy to recognize the structural changes in the complexes of Bendamustine, Bendamustine@B12N12, and bendamustine@B12P12 nanocages with P53 protein. Studies illustrated that B12N12 and B12P12 could serve as drug carriers for delivering the Bendamustine drug in a targeted procedure for inhibiting the P53 protein. In-silico studies are important parts of the structure-based drug design process that displayed that nanocages are suitable sensors of Bendamustine drug.