Molecular dynamics properties of varying amounts of the anticancer drug gemcitabine inside an open-ended single-walled carbon nanotube

Rungnim, Chompoonut; Arsawang, Uthumporn; Rungrotmongkol, Thanyada; Hannongbua, Supot

doi:10.1016/j.cplett.2012.08.050

Cited by 22 publications

(22 citation statements)

References 32 publications

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“…The result is in line with the MD simulation of gemcitabine loading in the cavity of isolated SWCNT where details of drug alignment was fully disclosed (Rungnim, Arsawang, Rungrotmongkol, & Hannongbua, 2012). Owing to great hyperthermic property of SWNCT when activates with near-infrared (NIR)…”

Section: Predicted Binding Efficiencysupporting

confidence: 73%

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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Section: Predicted Binding Efficiencysupporting

confidence: 73%

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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“…Such calculations could inspire researchers in the manufacture of new drug delivery systems. 6,30 In spite of different theoretical studies on CNTs, hitherto, few studies have considered the mechanism of functionalization.…”

Section: 26mentioning

confidence: 99%

“…Carbon nanotubes (CNTs) show unique mechanical, photonic, electronic, and chemical properties, [3][4][5] resulting in their use in biological and pharmaceutical research. [6][7][8] In spite of issues such as low solubility and that they will not be easily discharged from the body, there has been increasing interest in CNTs as drug delivery systems in recent years. [9][10][11][12] In addition, the interaction of organic and inorganic molecules with carbon nanotubes has been extensively studied.…”

Section: Introductionmentioning

confidence: 99%

Mechanistic, energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine

Shaki

Morsali

Raissi

et al. 2018

JSCS

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Using the density functional theory, the possible non-covalent interactions and six mechanisms of covalent functionalization of the drug penicillamine with functionalized carbon nanotubes (CNT) were investigated. Quantum molecular descriptors of the non-covalent configurations were studied. It was determined that binding of the drug penicillamine with functionalized CNT is thermodynamically viable. COOH functionalized CNT (NTCOOH) has more binding energy than COCl functionalized CNT (NTCOCl) and could act as a favorable system for penicillamine drug delivery within biological and chemical systems (non-covalent). NTCOOH and NTCOCl can bond to the NH 2 , OH and SH groups of penicillamine through OH (COOH mechanism) and Cl (COCl mechanism) groups, respectively. The activation energies, activation enthalpies and activation Gibbs energies of six pathways were calculated and compared with each other. The activation parameters related to the COOH mechanism are higher than those related to the COCl mechanism and therefore, the COCl mechanism is suitable for covalent functionalization. These results could be generalized to other similar drugs.

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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%

“…[7][8][9] . Much attention has focused on the functionalization of CNTs with DNA, polymers, peptides, and drugs.…”

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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Molecular dynamics properties of varying amounts of the anticancer drug gemcitabine inside an open-ended single-walled carbon nanotube

Cited by 22 publications

References 32 publications

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

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

Mechanistic, energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine

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

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