Cisplatin is one of the most widely prescribed chemotherapy drugs to treat different types of cancers. However, this anticancer drug has a number of side effects such as kidney and nerve damages, anaphylactic reactions, hearing loss, nausea, and vomiting that strongly restrict its function. In the present study, single-walled carbon nanotubes (SWCNTs) are used as protective drug carriers which can decrease these severe side effects to some extent. Using the hybrid discrete-continuum model in conjunction with Lennard-Jones potential, new semi-analytical expressions in terms of single integrals are given to evaluate van der Waals (vdW) potential energy and interaction force between an offset cisplatin and a SWCNT. In addition, molecular dynamics (MD) simulations are conducted to validate the results of such a hybrid approach. The preferred location and orientation of cisplatin while entering SWCNTs are determined. It is shown that the equilibrium condition of the drug may be affected by the radius of nanotube, the orientation of cisplatin, and the distance between the central molecule of the drug (Pt) and the left end of nanotube. Furthermore, the influence of equilibrium condition on the distributions of vdW interactions is investigated.

References

References
1.
Iijima
,
S.
, 1991, “
Helical Microtubules of Graphite Carbon
,”
Nature
,
354
, pp.
56
58
.
2.
Mitchell
,
D. T.
,
Lee
,
S. B.
,
Trofin
,
L.
,
Li
,
N. C.
,
Nevanen
,
T. K.
,
Soderlund
,
H.
, and
Martin
,
C. R.
, 2002, “
Smart Nanotubes for Bioseparations and Biocatalysis
,”
J. Am. Chem. Soc.
,
124
, pp.
11864
11865
.
3.
Kohli
,
P.
,
Wirtz
,
M.
, and
Martin
,
C. R.
, 2004, “
Nanotube Membrane Based Biosensors
,”
Electroanalysis
,
16
, pp.
9
18
.
4.
Lee
,
S. M.
,
An
,
K. H.
,
Lee
,
Y. H.
, and
Seifert
,
G.
, 2001, “
A Hydrogen Storage Mechanism in SWCNTs
,”
J. Am. Chem. Soc.
,
123
, pp.
5059
5063
.
5.
Muthukumar
,
M.
, 1991, “
Polymer Translocation Through a Hole
,”
Chem. Phys.
,
111
, pp.
10371
10374
.
6.
Bianco
,
A.
,
Kostarelos
,
K.
, and
Prato
,
M.
, 2005, “
Applications of CNTs in Drug Delivery
,”
Curr. Opin. Chem. Biol.
,
9
, pp.
674
679
.
7.
Zhang
,
W.
,
Zhang
,
Z.
, and
Zhang
,
Y.
, 2011, “
The Application of CNTs in Target Drug Delivery Systems for Cancer Therapies
,”
Nanoscale Res. Lett.
,
6
, pp.
555
577
.
8.
Takenobu
,
T.
,
Takano
,
T.
,
Shiraishi
,
M.
,
Murakami
,
Y.
,
Ata
,
M.
,
Katataura
,
H.
,
Achiba
,
Y.
, and
Iwasa
,
Y.
, 2003, “
Stable and Controlled Amphoteric Doping by Encapsulation of Organic Molecules Inside CNTs
,”
Nature Mater.
,
2
, pp.
683
688
.
9.
Meunier
,
V.
, and
Sumpter
,
B. G.
, 2005, “
Amphoteric Doping of CNTs by Encapsulation of Organic Molecules: Electronic Properties and Quantum Conductance
,”
J. Chem. Phys.
,
123
, p.
024705
.
10.
Hilder
,
T. A.
, and
Hill
,
J. M.
, 2009, “
Modeling the Loading and Unloading of Drugs Into Nanotubes
,”
Small
,
5
, pp.
300
308
.
11.
Vashist
,
S. K.
,
Zheng
,
D.
,
Pastorin
,
G.
,
Al-Rubeaan
,
K.
,
Luong
,
J. H. T.
, and
Sheu
,
F. S.
, 2011, “
Delivery of Drugs and Biomolecules Using CNTs
,”
Carbon
,
49
, pp.
4077
4097
.
12.
Rosenberg
,
B.
,
Van Camp
,
L.
, and
Krigas
,
T.
, 1965, “
Inhibition of Cell Division in Escherichia Coli by Electrolysis Products From a Platinum Electrode
,”
Nature
,
205
, pp.
698
699
.
13.
Pratt
,
W. B.
,
Ruddon
,
R. W.
,
Ensminger
,
W. D.
, and
Maybaum
,
J.
, 1994,
The Anticancer Drugs
,
2nd ed.
,
Oxford University Press
,
Oxford
.
14.
Marcelis
,
A. T. M.
,
Erkelens
,
C.
, and
Reedijk
,
J.
, 1984, “
The Interaction of Aquated Platinum (II) Compounds With Purine Mononucleotides
,”
Inorg. Chim. Acta
,
91
, pp.
129
135
.
15.
Ashraf
,
M.
,
Scotchel
,
P. L.
,
Krall
,
J. M.
, and
Fink
,
E. B.
, 1983, “
Cis-Platinum-Induced Hypo-Magnesemia and Peripheral Neuropathy
,”
Gynecol. Oncol.
,
16
, pp.
309
318
.
16.
Thompson
,
S. W.
,
Davis
,
L. E.
,
Kornfeld
,
M.
,
Hilgers
,
R. D.
, and
Standefer
,
J. C.
, 1984, “
Cisplatin Neuropathy: Clinical, Electrophysiologic, Morphologic, and Toxicologic Studies
,”
Cancer
,
54
, pp.
1269
1275
.
17.
Roelofs
,
R. I.
,
Hrushesky
,
W.
,
Rogin
,
J.
, and
Rosenberg
,
L.
, 1984, “
Peripheral Sensory Neuropathy and Cisplatin Chemotherapy
,”
Neurology
,
34
, pp.
934
938
.
18.
Mollman
,
J. E.
,
Hogan
,
W. M.
,
Glover
,
D. J.
, and
McCluskey
,
L. F.
, 1988, “
Unusual Presentation of Cis-Platinum Neuropathy
,”
Neurology
,
38
, pp.
488
490
.
19.
Portney
,
N. G.
, and
Ozkan
,
M.
, 2006, “
Nano-Oncology: Drug Delivery, Imaging, and Sensing
,”
Anal. Bioanal. Chem.
,
384
, pp.
620
630
.
20.
Ji
,
S.
,
Liu
,
C.
,
Zhang
,
B.
,
Yang
,
F.
,
Xu
,
J.
,
Long
,
J.
,
Jin
,
C.
,
Fu
,
D.
,
Ni
,
Q.
, and
Yu
,
X.
, 2010, “
CNTs in Cancer Diagnosis and Therapy
,”
Biochim. Biophys. Acta
,
1806
, pp.
29
35
.
21.
Guven
,
A.
,
Rusakova
,
I. A.
,
Lewis
,
M. T.
, and
Wilson
,
L. J.
, 2012, “
Cisplatin@US-Tube Carbon Nanocapsules for Enhanced Chemotherapeutic Delivery
,”
Biomaterials
,
33
, pp.
1455
1461
.
22.
Meng
,
L.
,
Zhang
,
X.
,
Lu
,
Q.
,
Fei
,
Z.
, and
Dyson
,
P. J.
, 2012, “
Single Walled Carbon Nanotubes as Drug Delivery Vehicles: Targeting Doxorubicin to Tumors
,”
Biomaterials
,
33
, pp.
1689
1698
.
23.
Martin
,
C. R.
, and
Kohli
,
P.
, 2003, “
Emerging Field of Nanotube Biotechnology
,”
Nat. Rev. Drug Discovery
,
2
, pp.
29
37
.
24.
LaVan
,
D. A.
,
McGuire
,
T.
, and
Langer
,
R.
, 2003, “
Small-Scale Systems for In Vivo Drug Delivery
,”
Nat. Biotechnol.
,
21
, pp.
1184
1191
.
25.
Hilder
,
T. A.
, and
Hill
,
J. M.
, 2007, “
Modelling the Encapsulation of the Anticancer Drug Cisplatin Into CNTs
,”
Nanotechnology
,
18
, p.
275704
.
26.
Hilder
,
T. A.
, and
Hill
,
J. M.
, 2008, “
Carbon Nanotubes as Drug Delivery Nanocapsules
,”
Curr. Appl. Phys
,
8
, pp.
258
261
.
27.
Arsawang
,
U.
,
Saengsawang
,
O.
,
Rungrotmongkol
,
T.
,
Sornmee
,
P.
,
Wittayanarakul
,
K.
,
Remsungnen
,
T.
, and
Hannongbua
,
S.
, 2011, “
How do Carbon Nanotubes Serve as Carriers for Gemcitabine Transport in a Drug Delivery System?
,”
J. Mol. Graphics Modell.
,
29
, pp.
591
596
.
28.
Qian
,
D.
,
Liu
,
W. K.
, and
Ruoff
,
R. S.
, 2001, “
Mechanics of C60 in Nanotubes
,”
J. Phys. Chem. B
,
105
, pp.
10753
10758
.
29.
Wang
,
Y.
,
Tomanek
,
D.
, and
Bertsch
,
G. F.
, 1991, “
Stiffness of Solid Composed of C60 Clusters
,”
Phys. Rev. B
,
44
, pp.
6562
6565
.
30.
Hilder
,
T. A.
, and
Hill
,
J. M.
, 2007, “
Continuous Versus Discrete for Interacting Carbon Nanostructures
,”
J. Phys. A: Math. Theor.
,
40
, pp.
3851
3868
.
31.
Milburn
,
G. H. W.
, and
Truter
,
M. R.
, 1966, “
The Crystal Structure of Cis- and Trans-Dichlorodiammineplatinum (II)
,”
J. Chem. Soc. A: Inorg. Phys. Theor.
,
11
, pp.
1609
1616
.
32.
Lee
,
G. Y.
, and
Jun
,
M. S.
, 2001, “
DFT Studies on Binding of Pt (NH3)2Cl+ to Guanine
,”
Bull. Korean Chem. Soc.
,
22
, pp.
11
12
.
33.
Tersoff
,
J.
, 1988, “
New Empirical Approach for the Structure and Energy of Covalent Systems
,”
Phys. Rev. B
,
37
, pp.
6991
7000
.
34.
Brenner
,
D. W.
, 1990, “
Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond
,”
Phys. Rev. B
,
42
, pp.
9458
9471
.
35.
Allen
,
M. P.
, and
Tildesley
,
D. J.
, 1986,
Computer Simulation of Liquids
,
Clarendon Press
,
Oxford
.
36.
Hoover
,
W. G.
, 1985, “
Canonical Dynamics: Equilibrium Phase-Space Distributions
,”
Phys. Rev. A
,
31
, pp.
1695
1697
.
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