Adsorption of bendamustine anti-cancer drug on Al/B-N/P nanocages: A comparative DFT study

Anti-cancer drug delivery based on nanocages is important step in drug development process due to reducing side effects and drug-releasing near the tumor cell. We have studied the interaction of the bendamustine anti-cancer drug with the Al/B-N/P nanocages with utilization density functional theory (DFT) approach both in gas and water phases at the B3LYP/6-31G (d,p) level of theory. Results show that the nanocages quantum parameters were somewhat varied by the adsorption of the bendamustine drug. The bendamustine drug operates as an electrons donor and can adsorb in the site of the electron's acceptor of nanocages. The changes in Gibbs energy correspond to a chemisorption in both phases. The results indicated that the bond between studied nanocages and bendamustine is covalent. However, all studied nanocages may be favorable candidates for detecting the bendamustine drug. Yet, pristine B12P12 and B12N12 nanocages appeared to be more suitable for drug delivery than Al12P12 and Al12N12 based on their recovery times.