Survey of quantum mechanic calculations on combination of carbon nanotube and Methotrexate drug

F Najafi,K Zare

doi:10.1007/s40097-015-0181-y

Abstract

The combination of a carbon nanotube and Methotrexate (an ordinary form of anticancer drug) was investigated based on the Hartree–Fock theory calculations in the gas phase, water and ethanol environment. Thermodynamic functions including Gibbs free energy, entropy, enthalpy changes were computed at different temperatures. We found a relation between dipole moment of the solute and dielectric constant of the solvent. The Gibbs free energy of solvation is reduced by increasing the dielectric constant of solvents.

Highlights

Methotrexate (MTX), an antimetabolite and antifolate drug, is generally applied to cure cancer cells and is well known like amethopterin [1,2,3]
The combination of Methotrexate (MTX) with carbon nanotubes was examined by utilizing QM, in this place: the self-consistent reaction field technique to simulate the effects of dielectric constant of solvents used by quantum mechanics
This study investigates the combination of carbon nanotube with the MTX in various dielectric constants within the gas phase, aqueous, and ethanol solutions at different temperatures

Summary

Introduction

Methotrexate (MTX), an antimetabolite and antifolate drug, is generally applied to cure cancer cells and is well known like amethopterin [1,2,3]. The combination of Methotrexate (MTX) with carbon nanotubes was examined by utilizing QM, in this place: the self-consistent reaction field technique to simulate the effects of dielectric constant of solvents used by quantum mechanics. This study investigates the combination of carbon nanotube with the MTX in various dielectric constants within the gas phase, aqueous, and ethanol solutions at different temperatures. Self-consistent reaction field methods have been greatly used to survey solvent effects in chemical interactions These methods are designed to determining solvation-free energy that is the reversible work necessary to move a molecule from gas phase to solution [28].in the present study, applying the Gaussian 98 program package, the quantum chemical computations were done on the combination of MTX with the carbon nanotube [29] and Hartree–Fock theory in level of 6-31G. We appraised the obtained thermodynamic parameters of MTX–carbon nanotube in various media such as the gas phase, aqueous solution, and ethanol solution

Results and discussion

Conclusion

Joint Formulary Committee