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

Abstract

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 ∼ -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.