Insight into the interaction between anticancer drug Melphalan and functionalized carbon nanotube: Density Functional Theory Investigation

The present work utilizes density functional theory (DFT) calculations to investigate the adsorption process of Melphalan anticancer drug on the functionalized carbon nanotube (f-CNT). Different configurations of the adsorbed drug molecule onto the nanotube surface are studied. Quantum chemical calculations have been employed to calculate the details of energetic, geometric, and electronic properties of the drug molecule interacting with functionalized carbon nanotube. The adsorption energy values indicated that the drug molecule can be physically adsorbed on the surface of f-CNT. AIM, NBO calculations and density of states (DOS) plots are used to explain the adsorption behavior of drug molecule on the surface of f-CNT.