Modeling the structure‐property relationships of nanoneedles: A journey toward nanomedicine

Innovative biomedical techniques operational at the nanoscale level are being developed in therapeutics, including advanced drug delivery systems and targeted nanotherapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of a family of packed carbon nanoneedles (CNNs) formed by units of 4, 6, and 8 carbons, by using quantum chemistry computational modeling methods. At the limit of infinite‐length, these CNNs might act as semiconductors, especially when the number of terminal units is increased. CNNs are also potentially able to stabilize ions around their structure. Therefore, due to the apolar characteristics of CNNs and their ability to carry ionic species, they would be suitable to act as drug carriers through nonpolar biologic media. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

[1]  Charles M Lieber,et al.  Fundamental electronic properties and applications of single-walled carbon nanotubes. , 2002, Accounts of chemical research.

[2]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[3]  Alexander V Kabanov,et al.  Nanosized cationic hydrogels for drug delivery: preparation, properties and interactions with cells. , 2002, Advanced drug delivery reviews.

[4]  R. Aitken,et al.  Carbon nanotubes: a review of their properties in relation to pulmonary toxicology and workplace safety. , 2006, Toxicological sciences : an official journal of the Society of Toxicology.

[5]  Paul G. Mezey,et al.  The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles , 2006, J. Chem. Inf. Model..

[6]  R. Parr.  Density-functional theory of atoms and molecules , 1989 .

[7]  R. Parr,et al.  Electronegativity: The density functional viewpoint , 1978 .

[8]  M. Ozkan,et al.  Nano-oncology: drug delivery, imaging, and sensing , 2006, Analytical and bioanalytical chemistry.

[9]  J. Gilman,et al.  Nanotechnology , 2001 .

[10]  M. Prato,et al.  Cellular uptake of functionalized carbon nanotubes is independent of functional group and cell type. , 2007, Nature nanotechnology.

[11]  S. Shamim,et al.  Neurosurgery , 1943 .

[12]  David Bradley,et al.  Getting the nano-needle , 1997 .

[13]  M. Apuzzo,et al.  Toward the Emergence of Nanoneurosurgery: Part III—Nanomedicine: Targeted Nanotherapy, Nanosurgery, and Progress Toward the Realization of Nanoneurosurgery , 2006, Neurosurgery.

[14]  Marco Gallo,et al.  DFT studies of functionalized carbon nanotubes and fullerenes as nanovectors for drug delivery of antitubercular compounds , 2007 .

[15]  Paul G. Mezey,et al.  Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes , 2006, J. Chem. Inf. Model..

[16]  Miquel Solà,et al.  Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane , 2007 .

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

[18]  Elazer R. Edelman,et al.  Adv. Drug Delivery Rev. , 1997 .

[19]  P. Ajayan.  Nanotubes from Carbon. , 1999, Chemical reviews.

[20]  Chikashi Nakamura,et al.  Direct insertion of proteins into a living cell using an atomic force microscope with a nanoneedle , 2005 .

[21]  Ralph G. Pearson,et al.  Chemical Hardness: PEARSON:CHEM.HARDNESS O-BK , 1997 .

[22]  Christine Allen,et al.  Nano-engineering block copolymer aggregates for drug delivery , 1999 .

[23]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[24]  V. Torchilin,et al.  Drug targeting. , 2000, European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences.

[25]  Montserrat Corbella,et al.  Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen. , 2006, Inorganic chemistry.

[26]  Dennis E Discher,et al.  Polymeric worm micelles as nano-carriers for drug delivery , 2005, Nanotechnology.

[27]  C. Bergemann,et al.  Magnetic ion-exchange nano- and microparticles for medical, biochemical and molecular biological applications , 1999 .

[28]  Grietje Molema,et al.  Drug Targeting: Organ-Specific Strategies , 2001 .

[29]  M. D. de Villiers,et al.  Encapsulation of drug nanoparticles in self-assembled macromolecular nanoshells. , 2005, Langmuir : the ACS journal of surfaces and colloids.

[30]  T. Koopmans,et al.  Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms , 1934 .

[31]  M. Prato,et al.  Functionalized carbon nanotubes as emerging nanovectors for the delivery of therapeutics. , 2006, Biochimica et biophysica acta.

[32]  R. Parr,et al.  Absolute hardness: companion parameter to absolute electronegativity , 1983 .

[33]  Wilfried Langenaeker,et al.  Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density , 2002, J. Comput. Chem..

[34]  Ferenc Simon,et al.  Fullerene release from the inside of carbon nanotubes: A possible route toward drug delivery , 2007 .

[35]  A. Metters,et al.  Hydrogels in controlled release formulations: network design and mathematical modeling. , 2006, Advanced drug delivery reviews.

[36]  Miquel Solà,et al.  Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9). , 2006, The journal of physical chemistry. B.

[37]  Christoph Alexiou,et al.  Targeting cancer cells: magnetic nanoparticles as drug carriers , 2006, European Biophysics Journal.

[38]  Hideyuki Okano,et al.  An efficient gene delivery system into cells using a nano-size silicon needle , 2007, Neuroscience Research.

[39]  M. Prato,et al.  Carbon nanotubes as nanomedicines: from toxicology to pharmacology. , 2006, Advanced drug delivery reviews.