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

[41] Carbon nanotube as a carrier in drug delivery system for carnosine dipeptide: A computer simulation study [J].

Ketabi, Sepideh ;

Rahmani, Leila .

MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS, 2017, 73 :173-181

[42] Research on the tip- carbon nanotube interaction model using molecular dynamics simulation [J].

Yuan, Shuai ;

Yao, Xiao ;

Liu, Zhihua ;

Shi, Jingang ;

Xing, Jingyi .

2017 9TH INTERNATIONAL CONFERENCE ON MODELLING, IDENTIFICATION AND CONTROL (ICMIC 2017), 2017, :1044-1049

[43] Tailoring single walled carbon nanotube for improved CO2 gas applications: Insights from ab initio simulations [J].

Korir, K. K. ;

Philemon, Kibet Too .

MATERIALIA, 2020, 11

[44] Investigation and comparison of graphene nanoribbon and carbon nanotube based SARS-CoV-2 detection sensors: An ab initio study [J].

Yamacli, Serhan ;

Avci, Mutlu .

PHYSICA B-CONDENSED MATTER, 2023, 648

[45] Nullifying Tumor Efflux by Prolonged Endolysosome Vesicles: Development of Low Dose Anticancer-Carbon Nanotube Drug [J].

Lee, Yeon Kyung ;

Choi, Jungil ;

Wang, Wenping ;

Lee, Soyoung ;

Nam, Tae-Hyun ;

Choi, Wan Sung ;

Kim, Chang-Joon ;

Lee, Jong Kwon ;

Kim, Sang-Hyun ;

Kang, Sang Soo ;

Khang, Dongwoo .

ACS NANO, 2013, 7 (10) :8484-8497

[46] Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production [J].

Romero, Maria ;

Kushnir, Jamie S. ;

Mochi, Bruno ;

Velez, Caroline ;

Acevedo, Orlando .

JOURNAL OF CHEMICAL PHYSICS, 2024, 161 (08)

[47] Thermal behavior of disordered phase of caffeine molecular crystal: Insights from Monte Carlo simulation studies [J].

Murugan, N. Arul ;

Sayeed, Ahmed .

JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (20)

[48] First principles studies on the interaction of a hydrogen atom with a single-walled carbon nanotube [J].

Miura, Y ;

Kasai, H ;

Diño, WA ;

Nakanishi, H ;

Sugimoto, T .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2003, 42 (7B) :4626-4629

[49] Investigation of a QM/MM study on interaction of a carbon nanotube with cytarabine drug in various solvents and temperatures [J].

Najafi F. .

Journal of Nanostructure in Chemistry, 2013, 3 (1)

[50] Studying the Urtica dioica leaves extract inhibition effect on the mild steel corrosion in 1 M HCl solution: Complementary experimental, ab initio quantum mechanics, Monte Carlo and molecular dynamics studies [J].

Ramezanzadeh, Mohammad ;

Bahlakeh, Ghasem ;

Sanaei, Zahra ;

Ramezanzadeh, Bahram .

JOURNAL OF MOLECULAR LIQUIDS, 2018, 272 :120-136

← 1 2 3 4 5 →