Molecular dynamics simulation of anticancer drug delivery from carbon nanotube using metal nanowires

In this study, we have investigated delivery of cisplatin as the anticancer drug molecules in different carbon nanotubes (CNTs) in the gas phase using molecular dynamics simulation. We examined the shape and composition of the releasing agent by using the different nanowires and nanoclusters. We also investigated the doping effect on the drug delivery process using N‐, Si, B‐, and Fe‐doped CNTs. Different thermodynamics, structural, and dynamical properties have been studied by using the pure and different doped CNTs in this study. Our results show that the doping of the CNT has significant effect on the rate of the drug releasing process regardless of the composition of the releasing agent. © 2019 Wiley Periodicals, Inc.

[1]  Giorgia Pastorin,et al.  Crucial Functionalizations of Carbon Nanotubes for Improved Drug Delivery: A Valuable Option? , 2009, Pharmaceutical Research.

[2]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[3]  Q. Xue,et al.  Release of encapsulated molecules from carbon nanotubes using a displacing method: a MD simulation study , 2012 .

[4]  T. Hilder,et al.  Encapsulation of the anticancer drug cisplatin into nanotubes , 2008, 2008 International Conference on Nanoscience and Nanotechnology.

[5]  Seong Young Ko,et al.  A soft-magnet-based drug-delivery module for active locomotive intestinal capsule endoscopy using an electromagnetic actuation system , 2016 .

[6]  S. K. Vashist,et al.  Carbon nanotube bottles for incorporation, release and enhanced cytotoxic effect of cisplatin. , 2012, Carbon.

[7]  C. Fisher,et al.  Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides , 2000 .

[8]  N-doped graphene : polarization effects and structural properties , 2016 .

[9]  S. M. Hashemianzadeh,et al.  Molecular dynamics simulation study of boron-nitride nanotubes as a drug carrier: from encapsulation to releasing , 2016 .

[10]  J. Tersoff,et al.  Empirical interatomic potential for silicon with improved elastic properties. , 1988, Physical review. B, Condensed matter.

[11]  E. Zhang,et al.  Biocorrosion properties and blood and cell compatibility of pure iron as a biodegradable biomaterial , 2010, Journal of materials science. Materials in medicine.

[12]  T. Sogabe,et al.  Anode property of boron-doped graphite materials for rechargeable lithium-ion batteries , 2001 .

[13]  Giorgia Pastorin,et al.  Incorporation of Hexamethylmelamine inside Capped Carbon Nanotubes , 2008 .

[14]  Youhong Tang,et al.  DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene , 2014 .

[15]  J. Kysar,et al.  Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene , 2008, Science.

[16]  H. Akbarzadeh,et al.  Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study. , 2017, Molecular pharmaceutics.

[17]  Anna Jagusiak,et al.  Carbon nanotubes for delivery of small molecule drugs. , 2013, Advanced drug delivery reviews.

[18]  Nitrogen-doped graphene sheets grown by chemical vapor deposition: synthesis and influence of nitrogen impurities on carrier transport. , 2013, ACS nano.

[19]  W. Rocha,et al.  Monte Carlo simulation of cisplatin molecule in aqueous solution. , 2006, The journal of physical chemistry. B.

[20]  T. Hilder,et al.  Modelling the encapsulation of the anticancer drug cisplatin into carbon nanotubes , 2007 .

[21]  Martin T. Dove,et al.  DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism , 2006 .

[22]  Ponien Lai,et al.  Efficient hydrogen storage in boron doped graphene decorated by transition metals – A first-principles study , 2014 .

[23]  M. Prato,et al.  Functionalized carbon nanotubes in drug design and discovery. , 2008, Accounts of chemical research.

[24]  Anna Jagusiak,et al.  Molecular Dynamics Study of Cisplatin Release from Carbon Nanotubes Capped by Magnetic Nanoparticles , 2013 .

[25]  T. Panczyk,et al.  Coadsorption of Doxorubicin and Selected Dyes on Carbon Nanotubes. Theoretical Investigation of Potential Application as a pH-Controlled Drug Delivery System. , 2016, Langmuir : the ACS journal of surfaces and colloids.

[26]  J. Santamaría,et al.  Magnetic nanoparticles for drug delivery , 2007 .

[27]  S. K. Pradhan,et al.  Diverse Role of Silicon Carbide in the Domain of Nanomaterials , 2012 .

[28]  D. Lamprou,et al.  Cisplatin-tethered gold nanoparticles that exhibit enhanced reproducibility, drug loading, and stability: a step closer to pharmaceutical approval? , 2012, Inorganic chemistry.

[29]  S. Du,et al.  Negative differential resistance and rectifying performance induced by doped graphene nanoribbons p–n device , 2016 .

[30]  M. Finnis,et al.  A simple empirical N-body potential for transition metals , 1984 .

[31]  K. Nordlund,et al.  Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

[32]  Xueliang Sun,et al.  Nitrogen doping effects on the structure of graphene , 2011 .

[33]  Wei Gao,et al.  Topological Indices of Hyaluronic Acid-Paclitaxel Conjugates’ Molecular Structure in Cancer Treatment , 2019, Open Chemistry.

[34]  Tersoff.  Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems , 1990, Physical review. B, Condensed matter.

[35]  L. Kèlland,et al.  The resurgence of platinum-based cancer chemotherapy , 2007, Nature Reviews Cancer.

[36]  B. Way,et al.  Dependence of the electrochemical intercalation of lithium in carbons on the crystal structure of the carbon , 1993 .

[37]  P. Cullis,et al.  Drug Delivery Systems: Entering the Mainstream , 2004, Science.

[38]  Shonagh Walker,et al.  The status of platinum anticancer drugs in the clinic and in clinical trials. , 2010, Dalton transactions.

[39]  P. Couvreur,et al.  Nanotechnology: Intelligent Design to Treat Complex Disease , 2006, Pharmaceutical Research.