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

被引：27

作者：

Zare K. ^{[1
]}

Najafi F. ^{[2
]}

Sadegh H. ^{[3
]}

ghoshekandi R.S. ^{[3
]}

机构：

[1] Department of Chemistry, Shahid Beheshti University, Evin, Tehran

[2] Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen

[3] Department of Chemistry, Shahr-e- Qods Branch, Islamic Azad University, Tehran

来源：

Journal of Nanostructure in Chemistry | 2013年 / 3卷 / 1期

关键词：

Carbon nanotube; Fluorouracil; Force field; Hartree-Fock (HF) theory;

D O I：

10.1186/2193-8865-3-71

中图分类号：

学科分类号：

摘要：

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. © 2013, Zare et al.; licensee Springer.

引用

共 50 条

[21] Ab initio calculations of dimensional and adsorbate effects on the workfunction of single-walled carbon nanotube [J].

Chen, CW ;

Lee, MH .

[22] Magnetic properties of single-walled carbon nanotube with mixed spins: Monte Carlo study [J].

Angelsky, Oleg ;

Ivashko, Viktor ;

Maksimyak, Petro .

LOW-DIMENSIONAL MATERIALS AND DEVICES 2020, 2020, 11465

[23] Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation [J].

Nojini, Zabiollah Bolboli ;

Rafati, Amir Abbas ;

Hashemianzadeh, Seyed Majid ;

Samiee, Sepideh .

JOURNAL OF MOLECULAR MODELING, 2011, 17 (04) :785-794

[24] Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation [J].

Zabiollah Bolboli Nojini ;

Amir Abbas Rafati ;

Seyed Majid Hashemianzadeh ;

Sepideh Samiee .

Journal of Molecular Modeling, 2011, 17 :785-794

[25] Grand canonical Monte Carlo simulation of hydrogen adsorption in different carbon nanostructures [J].

Luo, Tengfei ;

Lloyd, John R. .

International Journal of Energy for a Clean Environment, 2009, 10 (1-4) :37-56

[26] Ab Initio Study of Carbon Nanotube Transistor-Based Gas Sensor for NO2 Detection [J].

Sivasathya, S. ;

Thiruvadigal, D. John .

ASIAN JOURNAL OF CHEMISTRY, 2013, 25 :S411-S413

[27] Quantum chemical studies of chitosan nanoparticles as effective drug delivery systems for 5-fluorouracil anticancer drug [J].

Rahbar, Mahnaz ;

Morsali, Ali ;

Bozorgmehr, Mohammad Reza ;

Beyramabadi, S. Ali .

JOURNAL OF MOLECULAR LIQUIDS, 2020, 302

[28] Corrosion inhibition properties of small peptides: DFT and Monte Carlo simulation studies [J].

Kasprzhitskii, Anton ;

Lazorenko, Georgy .

JOURNAL OF MOLECULAR LIQUIDS, 2021, 331 (331)

[29] Saccharide Insertion in Carbon Nanotube: Molecular Dynamics Simulation Studies [J].

Lee, Jeongmin ;

Chang, Rakwoo .

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2020, 41 (04) :439-443

[30] DFT and Molecular Simulation Study of Gold Clusters as Effective Drug Delivery Systems for 5-Fluorouracil Anticancer Drug [J].

Ghazali, Faezeh ;

Hosseini, Sharieh ;

Ketabi, Sepideh .

JOURNAL OF CLUSTER SCIENCE, 2023, 34 (03) :1499-1509

← 1 2 3 4 5 →