Influence of Bending Angle on Mechanical Performance of SWCNTs and DWCNTs Based on Molecular Mechanics: FE Approach

Ardeshana, Bhavik; Jani, Umang; Patel, Ajay M.

doi:10.1007/s42417-022-00575-z

Cited by 4 publications

(2 citation statements)

References 40 publications

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“…SWCNTs can be found in chiral, armchair, and zigzag forms. The main configurations of CNTs, involving zigzag (θ = 0 • ) and armchair (θ = 30 • ) forms, are made according to the geometry of the carbon bonds around the circumference of the tube [20]. Moreover, the ends of CNTs can be enclosed in fullerene-like cages as capped CNTs [21].…”

Section: Introductionmentioning

confidence: 99%

Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds

Alavi,

Ashengroph,

Mozafari

2024

Inorganics

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The antimicrobial application of carbon nanomaterials, such as carbon nanotubes (CNTs), capped CNTs, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 fullerenes, is increasing, owing to their low cytotoxicity properties compared to other nanomaterials such as metallic nanoparticles. Enhanced mechanical properties and antibacterial activity can be caused by the incorporation of CNTs in 3-dimensional (3D) printed nanocomposites (NCs). The interruption of the bacterial membrane resulting from the cylindrical shape and high aspect ratio properties has been found to be the most prominent antibacterial mechanism of CNTs. However, the unraveling interaction of CNTs, capped CNTs, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 fullerenes with virulence factors of the main bacterial pathogenesis has not yet been understood. Therefore, in the present study, interactions of these carbon-based nanomaterials with the eight virulence factors, including protein kinase A and (ESX)-secreted protein B of Mycobacterium tuberculosis, pseudomonas elastase and exotoxin A of Pseudomonas aeruginosa, alpha-hemolysin and penicillin-binding protein 2a of Staphylococcus aureus, and shiga toxin 2a and heat-labile enterotoxin of Escherichia coli, were evaluated with the molecular docking method of AutoDock Vina. This study disclosed that the binding affinity was highest for CNT2–5 and [C60]3 toward alpha-hemolysin, with binding energies of −32.7 and −26.6 kcal/mol, respectively. The stability of the CNT2–5–alpha-hemolysin complex at different times was obtained according to the normal mode analysis of ElNémo and iMOD servers.

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Section: Introductionmentioning

confidence: 99%

Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds

Alavi,

Ashengroph,

Mozafari

2024

Inorganics

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“…SWCNT can be found as chiral, armchair, and zigzag forms. The main configurations of CNTs involving zigzag (θ = 0 o ) and armchair (θ = 30 o ) forms are made according to the geometry of the carbon bonds around the circumference of the tube [12]. Moreover, the end of CNTs can be enclosed by fullerene-like cages as capped CNTs [13].…”

Section: Introductionmentioning

confidence: 99%

Interaction of carbon nanotube, capped carbon nanotube, C60 fullerene, and C70 fullerene with virulence factors of Gram-negative and Gram-positive bacteria: The potential application for 3D-printed scaffolds

Alavi¹,

Ashengroph²,

Mozafari³

2023

Preprint

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Antimicrobial application of carbon nanomaterials such as carbon nanotubes (CNTs), capped CNT, C60 fullerene, and C70 fullerene are increasing owing to their low cytotoxicity properties compared to other nanomaterials such as metallic nanoparticles. Enhanced mechanical property and antibacterial activity can be caused by incorporation of CNTs in 3-dimentional (3D) printed nanocomposites (NCs). Interruption of bacterial membrane resulting from cylindrical shape and high aspect ratio properties has been found as the prominent antibacterial mechanism of CNTs. However, unraveling interaction of CNT, capped CNT, C60 fullerene, and C70 fullerene with virulence factors of the main bacterial pathogenesis has not yet been known. Therefore, in the present study, interactions of CNT, capped CNT, C60, and C70 with the eight virulence factors including protein kinase A and ESX-secreted protein B of Mycobacterium tuberculosis, pseudomonas elastase and exotoxin A of Pseudomonas aeruginosa, alpha-hemolysin and penicillin binding protein 2a of Staphylococcus aureus and shiga toxin 2a and heat-labile enterotoxin of Escherichia coli have been evaluated by molecular docking method of AutoDock Vina. This study disclosed the binding strength followed the sequence CNT &gt; capped CNT &gt; C70 &gt; C60 towards alpha-hemolysin of S. aureus compared to other virulence factors with values of -19.6, -18.8, -13.6, and -12.8 kcal/mol, respectively. The lowest and highest binding affinity were found for CNT against 1TII and 1MWT by binding energy values of 97.4 and -20.1 kcal/mol. The stability of CNT-1MWT complex at the different times has resulted according to the normal mode analysis of elNémo and iMOD servers. Future studies should be focused on improving cellular uptake of CNTs, capped CNTs, C70, and C60 by surface functionalization for active targeting of bacteria.

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Vibrational analysis of double-walled silicon carbide nano-cones: a finite element investigation

Nickabadi,

Ansari,

Golmohammadi

et al. 2024

Sci Rep

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A three-dimensional finite element model is used to investigate the vibrational properties of double-walled silicon carbide nano-cones with various dimensions. The dependence of the vibrational properties of double-walled silicon carbide nano-cones on their length, apex angles and boundary conditions are evaluated. Current model consists a combination of beam and spring elements that simulates the interatomic interactions of bonding and nonbonding. The Lennard–Jones potential is employed to model the interactions between two non-bonding atoms. The fundamental frequency and mode shape of the double-walled silicon carbide nano-cones are calculated.

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Influence of Bending Angle on Mechanical Performance of SWCNTs and DWCNTs Based on Molecular Mechanics: FE Approach

Cited by 4 publications

References 40 publications

Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds

Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds

Interaction of carbon nanotube, capped carbon nanotube, C60 fullerene, and C70 fullerene with virulence factors of Gram-negative and Gram-positive bacteria: The potential application for 3D-printed scaffolds

Vibrational analysis of double-walled silicon carbide nano-cones: a finite element investigation

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