Studies of ab initio and Monte Carlo simulation on interaction of fluorouracil anticancer drug with carbon nanotube

Abstract

In this study, we have carried out the calculation for the interaction of fluorouracil anticancer drug with carbon nanotube using Hartree-Fock theory with 3-21G basis set and molecular mechanic/Monte Carlo simulation (with MM+, AMBER, and OPLS force field) in the gas phase, methanol, and water solvents at various temperatures (298 up to 312 K). The obtained results of potential energy, Gibbs free energy, enthalpy, entropy, and dipole moment value changes are compared in gas phase, methanol, and water, and the temperature effects on the stability of the interaction between fluorouracil anticancer drug and carbon nanotube in gas phase, methanol, and water solvents.