Nanomeghyas

Nanomeghyas

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

Document Type : Original Article

Authors
Azim Soltanabadi 1
Tahereh Nemati 2
1 Razi University
2 Razi university
Abstract
Abstract: 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.
Keywords
Carbon nanotubes
Mechlorethamine
Radial distribution function Molecular
Dynamics Simulations
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  • Receive Date 06 May 2022
  • Revise Date 07 June 2022
  • Accept Date 22 June 2022