Theoretical Study of Different Solvents and Temperatures Effects on Single-Walled Carbon Nanotube and Temozolomide Drug: A QM/MM Study

• Published in: Fullerenes, nanotubes, and carbon nanostructures nanotubes, and carbon nanostructures, 2011-09, Vol.19 (7), p.653-667
• Main Authors: Mollaamin, F., Najafi, F., Khaleghian, M., Hadad, B. Khalili, Monajjemi, M.
• Format: Article
• Language: English
• Subjects: Chemical thermodynamics; Chemistry; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Exact sciences and technology; force field; General and physical chemistry; Materials science; molecular dynamics; Nanocrystalline materials; Nanoscale materials and structures: fabrication and characterization; Nanotubes; Physics; quantum mechanics; Solvent effect; SWCNT; temozolomide; Thermal properties of condensed matter; Thermal properties of small particles, nanocrystals, nanotubes; Thermodynamic properties
• ISSN: 1536-383X; 1536-4046
• DOI: 10.1080/1536383X.2010.504956

Recently, the majority of the investigation into computational chemistry has been focused on the examination of molecules submerged in various solvents and the interaction of anticancer drug with carbon nanotubes (CNTs). The most likely tendency is toward the interaction between anticancer drug and single-walled carbon nanotubes (SWCNTs). In this investigation, the interaction of Temozolomide, a common form of anticancer drug with open-end of SWCNT, are examined, with MM+, Amber and OPLS force field in molecular mechanic (MM) method. We investigate effects of water, methanol and a mixture of them on interaction of Temozolomide with SWCNT, utilizing these force fields. The interaction of Temozolomide with open-end of SWCNT in gas phase, water and methanol have been processed applying the abinitio calculations. The calculations have been done with the GAUSSIAN 98 program according to Hartree-Fock (HF) theory at the HF/STO-3G level. Gibbs free energy, enthalpy, entropy and dipole moment values are compared in gas phase, water and methanol in this research. Thus, by utilizing a Hartree-Fock method, we studied the effects of different solvents on interaction of Temozolomide with open-end SWCNT within the onsager self-consistent reaction field (SCRF) model, as well as the temperature effects on the stability of the interaction between Temozolomide and single-walled carbon in various solvents.