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SPECIAL SECTION: SIMULATION AND EXPERIMENTAL STUDIES AND APPLICATIONS OF CARBON NANOTUBES AND GRAPHENES IN ENGINEERING AND MEDICINE

Preferred Position and Orientation of Anticancer Drug Cisplatin During Encapsulation Into Single-Walled Carbon Nanotubes

[+] Author and Article Information
R. Ansari1

Department of Mechanical Engineering,  University of Guilan,P.O. Box 3756, Rasht, Iranr_ansari@guilan.ac.ir

E. Kazemi, E. Mahmoudinezhad, F. Sadeghi

Department of Mechanical Engineering,  University of Guilan,P.O. Box 3756, Rasht, Iran

1

Corresponding author.

J. Nanotechnol. Eng. Med 3(1), 010903 (Aug 13, 2012) (7 pages) doi:10.1115/1.4006916 History: Received April 05, 2012; Revised May 20, 2012; Published August 13, 2012

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.

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Copyright © 2012 by American Society of Mechanical Engineers
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Figures

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Figure 1

Cisplatin entering a CNT

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Figure 2

Offset cisplatin entering a CNT

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Figure 3

Influence of orientation (a) on the distribution of energy, (b) on the preferred position of cisplatin, based on the discrete-continuum approach and the MD simulations for a (9,9) CNT

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Figure 4

Distribution of energy on the preferred position for a (9,9) CNT and different orientations of cisplatin

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Figure 5

Preferred orientation of cisplatin on the central xz plane for (8,8) and (9,9) CNTs

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Figure 6

Preferred position of cisplatin on the central xz plane for (8,8) and (9,9) CNTs

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Figure 7

Distribution of energy for (8,8) and (9,9) CNTs

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Figure 8

Importance of location of cisplatin on the distribution of energy

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Figure 9

Location of the drug on its equilibrium condition on a plane parallel to the central xz plane for a (9,9) CNT (a) preferred position in x direction, (b) preferred position in y direction, and (c) preferred orientation

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Figure 10

Influence of location of cisplatin on the distribution of interaction force for a (9,9) CNT

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