Document Type: Research Paper
The Methotrexate delivery by carbon nanotubes (CNTs) and the structural changes of drug
combination upon the carbon nanotubes and bio thermodynamic of the drug have been studied by molecular
computational methods. Computational molecular methods have been fulfilled by molecular mechanics methods with four force field, and semi empirical with all methods. We investigate different parameters such as total energy, potential energy and kinetic energy and time of simulations are 10 ns. In this research, solvent effects on the relative energies and structural properties of single-walled carbon nanotubes surrounded by water and gas were revealed by Monte Carlo simulation. Calculation and geometrical optimization in different temperature (292,298,310 and 315 kelvin) were conducted via Monte Carlo method (Amber, Bio+, MM+ and OPLS). The semi-empirical calculations such as total energy, binding energy, isolated atomic energy, electronic energy, core–core interaction and heat of formation in AM1,PM3, MNDO and CNDO for Methotrexate and CNT- Methotrexate complex. Analysis of methotrexate and its interaction with CNTs show that, this carrier can be utilized to improve the activities of this anti-cancer drug.