Theoretical Study of Different Solvents and Temperatures Effects on Single-Walled Carbon Nanotube and Temozolomide Drug: A QM/MM Study
Yazarlar (5)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
F. Najafi
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
M. Khaleghian
Islamic Azad University, Islamshahr Branch, İran
Islamic Azad University, Islamshahr Branch, İran
B. Khalili Hadad
Islamic Azad University, İran
Islamic Azad University, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures | ||
| Dergi ISSN | 1536-383X Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2011 |
| Cilt / Sayı / Sayfa | 19 / 7 / 653–667 | DOI | 10.1080/1536383X.2010.504956 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-79960492157&partnerID=MN8TOARS | ||
| Özet |
| 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. Copyright © Taylor & Francis Group, LLC. |
| Anahtar Kelimeler |
| force field | molecular dynamics | quantum mechanics | Solvent effect | SWCNT | temozolomide |
Science Direct
Theoretical Study of Different Solvents and Temperatures Effects on Single-Walled Carbon Nanotube and Temozolomide Drug: A QM/MM Study
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 38 |
| Scopus | 92 |