Study of the interaction of the anti-cancer drug mechlorethamine with functionalized carbon nanotubes using molecular dynamics simulations

In this research, the molecular dynamics simulation for interactions between molecules of meclortamine in pure state, in aqueous medium, with single-walled carbon nanotubes of the armchair type (6, 6) and with carbon nanotubes functionalized with (COOH) has been investigated. Using the OPLS force field, molecular dynamics simulations were performed to determine the structural and dynamic properties of this drug with nanotubes. Using molecular dynamics simulations of microscopic properties and dynamic properties such as density, total energy, and radial distribution function (RDF), mean time-dependent displacement squares (MSD) and diffusion of drug molecules in aqueous medium with carbon nanotubes and functionalized nanotubes have been calculated. The results of RDF showed that the adsorption between the molecules of mechlorethamine on the surface of carbon nanotubes is affected by the functional group. Also, the results of MSD and RDF indicate that hydrogen bonds play an essential role in the structural and dynamic properties of this molecule.