Theoretical Studies of Solvent Effects on Binding of Sn (CH<sub>3</sub>)<sub>2</sub>(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

MONAJJEMI, Majıd; Sobhanmanesh, A.; MOLLAAMIN, Fatemeh

doi:10.1080/1536383X.2011.574325

Theoretical Studies of Solvent Effects on Binding of Sn (CH₃)₂(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

Yazarlar (3)

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

A. Sobhanmanesh
Islamic Azad University, Science And Research Branch, İran

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom 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	01-2013
Cilt / Sayı / Sayfa	21 / 1 / 47–63	DOI	10.1080/1536383X.2011.574325
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84982326058&partnerID=MN8TOARS

Özet

The potential of nanotechnology to revolutionise medicine in particular seems endless, and one significant application of this technology is the use of carbon nanotubes for the targeted delivery of drug molecules. Sn(CH 3)2(N-acetyl-L-cysteinate) is a drug that has been proposed as a therapeutic against the human hepatocarcinoma HCC Hep G2 cells. In our model, (N-acetyl-Lcysteinato-O,S) dimethyl tin(IV) (Sn(CH3) 2(N-acetyl-L-cysteinate)) was binded to carbon nanotube. Quantum chemical ab initio calculations at HF/(LanL2DZ+STO-3G), and HF/(LanL2DZ+6-31G) levels in gas phase and solution have been carried out to calculate the optimized geometry, energies, dipole moments and thermochemical analysis of Sn(CH3)2(N-acetyl-L-cysteinate)-CNT complex. Results from frequency calculation (large negative values of the G and high positive values of S) confirmed the structural stability of the Sn(CH3) 2(NAC) - CNT in both gas phase and in solution. NMR parameters such as isotropic magnetic shielding constants (iso), anisotropic magnetic shielding tensors (σaniso), Chemical shifts (δ) and total atomic charges were also calculated using the GIAO and CSGT approaches in both gas phase and in solution to determine the structural characterization of the complex. The results in solution show that the δ, σiso, and σaniso are sensitive to hydrogen-bonding interactions. A different influence of various hydrogen bond types, N5-H.....O, C-O1.....H, and C=O24.....H was observed on the calculated NMR parameters. Finally the NMR parameters obtained from GIAO method are in good agreement with the CSGT results. Copyright © Taylor and Francis Group, LLC.

Anahtar Kelimeler

drug | Single-walled carbon nanotube (SWNT) | Sn(CH 3) 2(N-acetyl-L-cysteinate) | solvent effect

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	24
Scopus	90

Theoretical Studies of Solvent Effects on Binding of Sn (CH₃)₂(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

Dergi Adı	FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
Yayıncı	Taylor and Francis Ltd.
Açık Erişim	Hayır
ISSN	1536-383X
E-ISSN	1536-4046
CiteScore	4,0
SJR	0,362
SNIP	0,619

Theoretical Studies of Solvent Effects on Binding of Sn (CH3)2(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube

Paylaş

Theoretical Studies of Solvent Effects on Binding of Sn (CH₃)₂(N-acetyl-L-cysteinate) with Single-walled Carbon Nanotube