Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties
Increasing cancer mortality statistics demand more accurate and efficient treatments. Nanostructures have proved to be promising choices in this regard. Nanotubes with large surface areas can play multiple roles from drug carriers in targeted drug delivery to beam absorbers in the photothermal metho...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2024-11-01
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| Series: | Frontiers in Nanotechnology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fnano.2024.1483044/full |
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| author | Sara Mashhoun Ali Tavahodi |
| author_facet | Sara Mashhoun Ali Tavahodi |
| author_sort | Sara Mashhoun |
| collection | DOAJ |
| description | Increasing cancer mortality statistics demand more accurate and efficient treatments. Nanostructures have proved to be promising choices in this regard. Nanotubes with large surface areas can play multiple roles from drug carriers in targeted drug delivery to beam absorbers in the photothermal method. While carbon nanotubes (CNTs) show cytotoxicity, Boron Nitride Nanotubes (BNNTs) offer wide bandgap and biocompatibility. In this study, we investigate the electronic and solvation properties of (5,5), (6,6), and (7,7) BNNTs computationally by the density functional theory. For multimodal therapy, we considered Iron (Fe) doping in the BNNT, which can be helpful in hyperthermia due to the magnetic moment of Fe. Our results show that doping has improved the band positions. Furthermore, we implemented an organic anticancer molecule, genistein, a metastasis inhibitor. All potent configurations connecting genistein with BNNT covalently demonstrated enhanced water solubility as compared to pristine and Fe-doped BNNTs. The results suggest that the (7,7) C3 complex is the most stable structure and the best drug carrier. |
| format | Article |
| id | doaj-art-6d5e1a2b030040a59e60074e4d31a9eb |
| institution | Kabale University |
| issn | 2673-3013 |
| language | English |
| publishDate | 2024-11-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Nanotechnology |
| spelling | doaj-art-6d5e1a2b030040a59e60074e4d31a9eb2024-11-15T04:46:25ZengFrontiers Media S.A.Frontiers in Nanotechnology2673-30132024-11-01610.3389/fnano.2024.14830441483044Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility propertiesSara MashhounAli TavahodiIncreasing cancer mortality statistics demand more accurate and efficient treatments. Nanostructures have proved to be promising choices in this regard. Nanotubes with large surface areas can play multiple roles from drug carriers in targeted drug delivery to beam absorbers in the photothermal method. While carbon nanotubes (CNTs) show cytotoxicity, Boron Nitride Nanotubes (BNNTs) offer wide bandgap and biocompatibility. In this study, we investigate the electronic and solvation properties of (5,5), (6,6), and (7,7) BNNTs computationally by the density functional theory. For multimodal therapy, we considered Iron (Fe) doping in the BNNT, which can be helpful in hyperthermia due to the magnetic moment of Fe. Our results show that doping has improved the band positions. Furthermore, we implemented an organic anticancer molecule, genistein, a metastasis inhibitor. All potent configurations connecting genistein with BNNT covalently demonstrated enhanced water solubility as compared to pristine and Fe-doped BNNTs. The results suggest that the (7,7) C3 complex is the most stable structure and the best drug carrier.https://www.frontiersin.org/articles/10.3389/fnano.2024.1483044/fullboron nitride nanotubes (BNNTs)nanocarrier-based cancer therapydensity functional theory (DFT)genisteindopingelectronic properties |
| spellingShingle | Sara Mashhoun Ali Tavahodi Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties Frontiers in Nanotechnology boron nitride nanotubes (BNNTs) nanocarrier-based cancer therapy density functional theory (DFT) genistein doping electronic properties |
| title | Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties |
| title_full | Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties |
| title_fullStr | Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties |
| title_full_unstemmed | Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties |
| title_short | Boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment: A DFT study of electronic and solubility properties |
| title_sort | boron nitride nanotubes as carriers of genistein for multitherapeutic cancer treatment a dft study of electronic and solubility properties |
| topic | boron nitride nanotubes (BNNTs) nanocarrier-based cancer therapy density functional theory (DFT) genistein doping electronic properties |
| url | https://www.frontiersin.org/articles/10.3389/fnano.2024.1483044/full |
| work_keys_str_mv | AT saramashhoun boronnitridenanotubesascarriersofgenisteinformultitherapeuticcancertreatmentadftstudyofelectronicandsolubilityproperties AT alitavahodi boronnitridenanotubesascarriersofgenisteinformultitherapeuticcancertreatmentadftstudyofelectronicandsolubilityproperties |