Geometry, tautomerism and non-covalent interactions of the drug halofuginone with carbon-nanotubes and γ-Fe2O3 nanoparticles: A DFT study

被引：0

作者：

Kazeri-Shandiz, Shima ^{[1
]}

Beyramabadi, S. Ali ^{[1
]}

Morsali, Ali ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Mashhad Branch, Mashhad, Iran

来源：

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY | 2018年 / 83卷 / 03期

关键词：

halofuginone; DFT; PCM; tautomerism; gamma-Fe2O3; nanoparticles; carbon nanotubes; DENSITY-FUNCTIONAL THEORY; TRANSFER-RNA SYNTHETASE; THEORETICAL CHARACTERIZATION; ADSORPTION; MECHANISM; SURFACE; DERIVATIVES; COMPLEX; IONS; IR;

D O I：

10.2298/JSC170608100K

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Halofuginone is a potential anti-malarial drug, which could exist as three possible tautomers. Herein, using density functional theory (DFT), and handling the solvent effects with the PCM model, the tautomerism of halofuginone was investigated. Intramolecular H-bonds play an important role in the stability of the tautomers. The conformer H1a is the most stable. Non-covalent interactions of the H1a conformer with the armchair (5,5) single-wall carbon nanotubes and gamma-Fe2O3 nanoparticles were explored in several manners. The most stable form of them was determined. The intermolecular H-bonds play a substantial role in the energy behavior of the interaction between gamma-Fe2O3 nanoparticles and halofuginone.

引用

页码：305 / 315

页数：11

共 41 条

[1] A cobalt (II) complex with 6-methylpicolinate: Synthesis, characterization, second- and third-order nonlinear optical properties, and DFT calculations [J].

Alturk, Sumeyye ;

Avci, Davut ;

Tamer, Omer ;

Atalay, Yusuf ;

Sahin, Onur .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2016, 98 :71-80

[2] A CONNECTION BETWEEN A DIETARY COCCIDIOSTAT AND SKIN TEARS OF FEMALE BROILER-CHICKENS [J].

ANGEL, S ;

WEINBERG, ZG ;

POLISHUK, O ;

HEIT, M ;

PLAVNIK, I ;

BARTOV, I .

POULTRY SCIENCE, 1985, 64 (02) :294-296

[3]

[Anonymous], 2015, J COMPUT THEOR NANOS, DOI [10.1166/jctn.2015.4462, DOI 10.1166/JCTN.2015.4462]

[4]

Baker B. R., 1956, METHOD PREPARING QUI

[5] Mechanism and kinetics of the wacker process: A quantum mechanical approach [J].

Beyramabadi, S. Ali ;

Eshtiagh-Hosseini, Hossein ;

Housaindokht, Mohammad R. ;

Morsali, Ali .

ORGANOMETALLICS, 2008, 27 (01) :72-79

[6] A DFT study on the geometry, tautomerism and noncovalent interactions of the Mepivacaine drug with the pristine SWCNT and -COOH functionalized SWCNT [J].

Beyramabadi, S. Ali ;

Khadivjam, Tina ;

Gonabadi, Atoosa ;

Morsali, Ali ;

Gharib, Azar ;

Khashi, Maryam ;

Khorsandi-Chenarboo, Mahdi .

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2017, 16 (01)

[7] N,N′-dipyridoxyl Schiff bases: Synthesis, experimental and theoretical characterization [J].

Beyramabadi, S. Ali ;

Morsali, Ali ;

Khoshkholgh, Malihe Javan ;

Esmaeili, Abbas Ali .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2011, 83 (01) :467-471

[8] REMARKS ON THE USE OF THE APPARENT SURFACE-CHARGES (ASC) METHODS IN SOLVATION PROBLEMS - ITERATIVE VERSUS MATRIX-INVERSION PROCEDURES AND THE RENORMALIZATION OF THE APPARENT CHARGES [J].

CAMMI, R ;

TOMASI, J .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (12) :1449-1458

[9] Inclusion complex between cisplatin and single-walled carbon nanotube: An integrated experimental and theoretical approach [J].

De Souza, Leonardo A. ;

Nogueira, Camila A. S. ;

Ortega, Paulo F. R. ;

Lopes, Juliana F. ;

Calado, Hallen D. R. ;

Lavall, Rodrigo L. ;

Silva, Glaura G. ;

Dos Santos, Helio F. ;

De Almeida, Wagner B. .

INORGANICA CHIMICA ACTA, 2016, 447 :38-44

[10] On UV-Vis spectra and structure of the anticancer drug camptothecin in solutions [J].

Dvoranova, Dana ;

Bobenicova, Miroslava ;

Soralova, Stanislava ;

Breza, Martin .

CHEMICAL PHYSICS LETTERS, 2013, 580 :141-144

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