Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds
The antimicrobial application of carbon nanomaterials, such as carbon nanotubes (CNTs), capped CNTs, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-03-01
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| Series: | Inorganics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2304-6740/12/3/77 |
| _version_ | 1797240602412187648 |
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| author | Mehran Alavi Morahem Ashengroph M. R. Mozafari |
| author_facet | Mehran Alavi Morahem Ashengroph M. R. Mozafari |
| author_sort | Mehran Alavi |
| collection | DOAJ |
| description | The antimicrobial application of carbon nanomaterials, such as carbon nanotubes (CNTs), capped CNTs, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> 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, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> 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 <i>Mycobacterium tuberculosis</i>, pseudomonas elastase and exotoxin A of <i>Pseudomonas aeruginosa</i>, alpha-hemolysin and penicillin-binding protein 2a of <i>Staphylococcus aureus</i>, and shiga toxin 2a and heat-labile enterotoxin of <i>Escherichia coli</i>, were evaluated with the molecular docking method of AutoDock Vina. This study disclosed that the binding affinity was highest for CNT<sub>2–5</sub> and [C<sub>60</sub>]<sub>3</sub> toward alpha-hemolysin, with binding energies of −32.7 and −26.6 kcal/mol, respectively. The stability of the CNT<sub>2–5</sub>–alpha-hemolysin complex at different times was obtained according to the normal mode analysis of <i>ElNémo</i> and iMOD servers. |
| first_indexed | 2024-04-24T18:10:02Z |
| format | Article |
| id | doaj.art-34a11c7a446a43859ff44c614a57498a |
| institution | Directory Open Access Journal |
| issn | 2304-6740 |
| language | English |
| last_indexed | 2024-04-24T18:10:02Z |
| publishDate | 2024-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Inorganics |
| spelling | doaj.art-34a11c7a446a43859ff44c614a57498a2024-03-27T13:47:06ZengMDPI AGInorganics2304-67402024-03-011237710.3390/inorganics12030077Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed ScaffoldsMehran Alavi0Morahem Ashengroph1M. R. Mozafari2Department of Biological Science, Faculty of Science, University of Kurdistan, Sanandaj 6617715175, IranDepartment of Biological Science, Faculty of Science, University of Kurdistan, Sanandaj 6617715175, IranAustralasian Nanoscience and Nanotechnology Initiative (ANNI), 8031 Monash University LPO, Clayton, VIC 3168, AustraliaThe antimicrobial application of carbon nanomaterials, such as carbon nanotubes (CNTs), capped CNTs, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> 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, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> 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 <i>Mycobacterium tuberculosis</i>, pseudomonas elastase and exotoxin A of <i>Pseudomonas aeruginosa</i>, alpha-hemolysin and penicillin-binding protein 2a of <i>Staphylococcus aureus</i>, and shiga toxin 2a and heat-labile enterotoxin of <i>Escherichia coli</i>, were evaluated with the molecular docking method of AutoDock Vina. This study disclosed that the binding affinity was highest for CNT<sub>2–5</sub> and [C<sub>60</sub>]<sub>3</sub> toward alpha-hemolysin, with binding energies of −32.7 and −26.6 kcal/mol, respectively. The stability of the CNT<sub>2–5</sub>–alpha-hemolysin complex at different times was obtained according to the normal mode analysis of <i>ElNémo</i> and iMOD servers.https://www.mdpi.com/2304-6740/12/3/773D-printed scaffoldscarbon nanotubecapped carbon nanotubeprotein kinase Apseudomonas elastaseexotoxin A |
| spellingShingle | Mehran Alavi Morahem Ashengroph M. R. Mozafari Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds Inorganics 3D-printed scaffolds carbon nanotube capped carbon nanotube protein kinase A pseudomonas elastase exotoxin A |
| title | Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds |
| title_full | Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds |
| title_fullStr | Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds |
| title_full_unstemmed | Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds |
| title_short | Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT<sub>2–5</sub>, C<sub>60</sub>, C<sub>70</sub>, HO-C<sub>60</sub>, [C<sub>60</sub>]<sub>2</sub>, and [C<sub>60</sub>]<sub>3</sub> Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds |
| title_sort | interaction of carbon nanotubes capped carbon nanotubes cnt sub 2 5 sub c sub 60 sub c sub 70 sub ho c sub 60 sub c sub 60 sub sub 2 sub and c sub 60 sub sub 3 sub fullerenes with virulence factors of gram negative and gram positive bacteria potential applications for 3d printed scaffolds |
| topic | 3D-printed scaffolds carbon nanotube capped carbon nanotube protein kinase A pseudomonas elastase exotoxin A |
| url | https://www.mdpi.com/2304-6740/12/3/77 |
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