Replica exchange molecular dynamics simulation of chitosan for drug delivery system based on carbon nanotube

Rungnim, Chompoonut; Rungrotmongkol, Thanyada; Hannongbua, Supot; Okumura, Hisashi

doi:10.1016/j.jmgm.2012.11.004

Cited by 38 publications

(23 citation statements)

References 74 publications

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“…The AMBER12 simulation package was employed for the molecular dynamics simulations [50], which had been successfully carried out in the study of the carbon nanotubes [51][52][53][54][55]. All calculations were performed in the isothermal-isobaric ensemble at 1 atm and 300 K using the SANDER module in the AMBER 12 program.…”

Section: Molecular Dynamic Simulationsmentioning

confidence: 99%

Investigation of thermodynamic and structural properties of drug delivery system based on carbon nanotubes as a carboplatin drug carrier by molecular dynamics simulations

Khatti

Hashemianzadeh

2015

J Incl Phenom Macrocycl Chem

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Drug delivery is an important application of nanotechnology, in particular the targeted delivery of anticancer drugs using carbon nanotubes. To investigate the anticancer carboplatin's drug delivery system based on single-walled carbon nanotubes (SWCNTs), molecular dynamic (MD) simulations were applied to carboplatin filling inside pristine SWCNT and wrapping outside the pristine and functionalized SWCNT, and the drug in the free state. No significant difference was observed in the drug conformation in the free form in comparison to complex states with SWCNT. Situating carboplatin inside the pristine nanotube close to the end of the tube is an important option for releasing the drug. The typical motion of the drug outside the pristine SWCNT was along the end to one-third of the tube length, whereas carboxylic group on functionalized SWCNT kept the drug in the tube's centerline. In addition, our energy analysis determined that the lowest binding free energy belongs to filling carboplatin in the SWCNT, resulting from the van der Waals interactions. MD simulations in comparison to previous experimental evidence confirm that the suitable model for a platinum-based anticancer drug delivery system based on SWCNTs is the encapsulation of these drugs inside nanotubes.

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Section: Molecular Dynamic Simulationsmentioning

confidence: 99%

Investigation of thermodynamic and structural properties of drug delivery system based on carbon nanotubes as a carboplatin drug carrier by molecular dynamics simulations

Khatti

Hashemianzadeh

2015

J Incl Phenom Macrocycl Chem

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“…42,43 Such calculations could encourage researchers in manufacturing new drug delivery systems. 7,44 In spite of different theoretical studies on CNTs, so far few studies have been performed on the mechanism of functionalization.…”

Section: Introductionmentioning

confidence: 99%

DFT Study on the Mechanistic, Energetic and Structural Aspects of Adsorption of Tirapazamine Onto Pristine and Functionalized Carbon Nanotubes

et al. 2017

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Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug tirapazamine with NTCOOH has more binding energy than NTCOCl and NT, so NTCOOH can act as a favorable system for tirapazamine drug delivery within biological and chemical systems (noncovalent). NTCOOH and NTCOCl can bond to the amino group of tirapazamine through OH (COOH mechanism) and Cl (COCl mechanism) groups, respectively. The activation parameters of two pathways were calculated and compared with each other. The activation parameters related to COOH mechanism are higher than those related to COCl mechanism and therefore COCl mechanism is suitable for covalent functionalization. These results could be generalized to other similar drugs.

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“…Previous computational modeling predicted that when CS was helically wrapped on CNT and acted as a linker between the EGF and SWCNT to form a targeted DDS, the CS covering was long enough to cover the SWCNT surface with enough residual flexible chain to avoid steric hindrance between the binding region of the EGF and its receptor (Rungnim, Rungrotmongkol, Hannongbua, & Okumura, 2013). Both theoretical and experimental works (Burgess et al, 2003;Dawson et al, 2005;Ferguson et al, 2003) have shown a high binding affinity of EGF towards the EGFR, while a kinetic study of the EGF-EGFR interaction suggested that EGF can bind with either an inactive expanded EGFR dimer or a tethered EGFR monomer before inducing the EGFR dimerization process (Björkelund, Gedda, Malmqvist, & Andersson, 2013;Lemmon, 2009 in vitro and in vivo studies on the use of EGF as targeting agent in DDS applications (Bhirde, et al, 2009;Cheng et al, 2012;Shevtsov et al, 2014;Tseng et al, 2008;Yang et al, 2009).…”

Section: Introductionmentioning

confidence: 99%

Protein–protein interactions between SWCNT/chitosan/EGF and EGF receptor: a model of drug delivery system

Rungnim

Rungrotmongkol

Kungwan

et al. 2016

Journal of Biomolecular Structure and Dynamics

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Epidermal growth factor (EGF) was used as the targeting ligand to enhance the specificity of a cancer drug delivery system (DDS) via its specific interaction with the EGF receptor (EGFR) that is overexpressed on the surface of some cancer cells. To investigate the intermolecular interaction and binding affinity between the EGF-conjugated DDS and the EGFR, 50 ns molecular dynamics simulations were performed on the complex of tethered EGFR and EGF linked to single-wall carbon nanotube (SWCNT) through a biopolymer chitosan wrapping the tube outer surface (EGFR·EGF-CS-SWCNT-Drug complex), and compared to the EGFR·EGF complex and free EGFR. The binding pattern of the EGF-CS-SWCNT-Drug complex to the EGFR was broadly comparable to that for EGF, but the binding affinity of the EGF-CS-SWCNT-Drug complex was predicted to be somewhat better than that for EGF alone. Additionally, the chitosan chain could prevent undesired interactions of SWCNT at the binding pocket region. Therefore, EGF connected to SWCNT via a chitosan linker is a seemingly good formulation for developing a smart DDS served as part of an alternative cancer therapy.

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Replica exchange molecular dynamics simulation of chitosan for drug delivery system based on carbon nanotube

Cited by 38 publications

References 74 publications

Investigation of thermodynamic and structural properties of drug delivery system based on carbon nanotubes as a carboplatin drug carrier by molecular dynamics simulations

Investigation of thermodynamic and structural properties of drug delivery system based on carbon nanotubes as a carboplatin drug carrier by molecular dynamics simulations

DFT Study on the Mechanistic, Energetic and Structural Aspects of Adsorption of Tirapazamine Onto Pristine and Functionalized Carbon Nanotubes

Protein–protein interactions between SWCNT/chitosan/EGF and EGF receptor: a model of drug delivery system

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