Interaction of anticancer drug Melphalan with carbone nanotube surface as a nanocarrier: A Quantum Mechanical Approach

The adsorption behavior of Melphalan anticancer drug on the surface of carbon nanotube (CNT) is studied by the density functional theory. The energetic, geometric, and electronic properties have been investigated using B3LYP density functional. DFT calculations confirmed the energetic stability of the optimized geometries and revealed that drug molecule adsorbed on the pristine CNT through weak van der Waals (vdW) interaction, which means that the adsorption is physisorption process. The AIM theory has been also utilized to analyze the properties of the bond critical points: their electron densities and their Laplacians. Moreover, population analyses were performed to obtain electronic properties, reactivity parameters and density of states (DOS) plots of all structures.