GeSe nanoclusters as potential drug delivery agent for anti-cancer drugs: First-principles study

For effective drug delivery, a drug carrier that is biocompatible, antitoxic, and appropriate for drug loading/release is required. Here, GeSe nanoclusters are investigated as potential drug delivery for anti-cancer drugs using density functional theory (DFT) calculations. They are dynamically and energetically stable with abundant active sites that facilitate binding with drugs. The anti-cancer drugs, adrucil and hydroxyurea, are successfully loaded on the nanoclusters with adsorption energy similar to-0.7 eV. Interestingly, no chemical bonds were formed between the drug and the nanocluster highlighting the robust non-covalent interactions (NCI). These slight changes in the electronic properties after drug adsorption are confirmed by the partial density of states, natural bond orbital (NBO) and NCI analysis, and UV-vis spectra. This moderate adsorption without notable changes in the electronic structure facilitates the drug release at the infected tissue. Therefore, GeSe nanoclusters with appropriate electronic and drug adsorption/release properties represent a viable drug delivery agent.