Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study
Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carriers of antichagasic benznidazole to improve their water solubility and bioavailability. Structurally, no significant changes were observed in both nanotubes throughout the encapsulation process. For the...
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| Format: | Article |
| Language: | English |
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Universidade Estadual Paulista
2022-04-01
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| Series: | Eclética Química |
| Online Access: | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1350 |
| _version_ | 1818489160982331392 |
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| author | Jeziel Rodrigues Santos Osmair Vital de Oliveira Rafael Giordano Viegas José Divino dos Santos Elson Longo |
| author_facet | Jeziel Rodrigues Santos Osmair Vital de Oliveira Rafael Giordano Viegas José Divino dos Santos Elson Longo |
| author_sort | Jeziel Rodrigues Santos |
| collection | DOAJ |
| description | Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carriers of antichagasic benznidazole to improve their water solubility and bioavailability. Structurally, no significant changes were observed in both nanotubes throughout the encapsulation process. For the BNZ@BNNT complex, it was possible to notice short interactions, at 0.215 nm, between the hydrogen atoms of the BNZ and the nitrogen atoms of the BNNT. The binding energy reveals that both nanotubes are capable of encapsulating BNZ in an aqueous medium, with values of –71.79 and –62.68 kcal/mol for the BNZ@BNNT and BNZ@CNT complexes. The enthalpy of solvation indicates that the complexes are soluble in water with values of –32.35 and –28.76 kcal mol–1 for the BNZ@BNNT and BNZ@CNT complexes. Regarding chemical stability, Eg and η show that BNZ@BNNT has greater stability (Eg/η of 3.35/1.68 eV) than BNZ@CNT (0.16/0.08 eV). Overall, our results demonstrate that BNNT is a better candidate to be used as a carrier of BNZ than CNT due to its greater structural and chemical stability. |
| first_indexed | 2024-12-10T17:00:06Z |
| format | Article |
| id | doaj.art-a8ecd25ce4b9446987e5620280abea9c |
| institution | Directory Open Access Journal |
| issn | 0100-4670 1678-4618 |
| language | English |
| last_indexed | 2024-12-10T17:00:06Z |
| publishDate | 2022-04-01 |
| publisher | Universidade Estadual Paulista |
| record_format | Article |
| series | Eclética Química |
| spelling | doaj.art-a8ecd25ce4b9446987e5620280abea9c2022-12-22T01:40:36ZengUniversidade Estadual PaulistaEclética Química0100-46701678-46182022-04-01471SI576210.26850/1678-4618eqj.v47.1SI.2022.p57-621185Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry studyJeziel Rodrigues Santos0https://orcid.org/0000-0002-3147-4757Osmair Vital de Oliveira1https://orcid.org/0000-0001-9463-2567Rafael Giordano Viegas2https://orcid.org/0000-0002-6102-3375José Divino dos Santos3https://orcid.org/0000-0002-9272-414XElson Longo4https://orcid.org/0000-0001-8062-7791Federal University of São Carlos, Center for the Development of Functional Materials, São Carlos, Brazil.Federal Institute of Education Science and Technology of São Paulo, Catanduva, Brazil.Federal Institute of Education Science and Technology of São Paulo, Catanduva, Brazil.Goiás State University, Department of Chemistry, Anápolis, Brazil.Federal University of Sao Carlos, Center for the Development of Functional Materials, São Carlos, Brazil.Quantum chemistry methods were used to study boron nitride and carbon nanotubes as possible carriers of antichagasic benznidazole to improve their water solubility and bioavailability. Structurally, no significant changes were observed in both nanotubes throughout the encapsulation process. For the BNZ@BNNT complex, it was possible to notice short interactions, at 0.215 nm, between the hydrogen atoms of the BNZ and the nitrogen atoms of the BNNT. The binding energy reveals that both nanotubes are capable of encapsulating BNZ in an aqueous medium, with values of –71.79 and –62.68 kcal/mol for the BNZ@BNNT and BNZ@CNT complexes. The enthalpy of solvation indicates that the complexes are soluble in water with values of –32.35 and –28.76 kcal mol–1 for the BNZ@BNNT and BNZ@CNT complexes. Regarding chemical stability, Eg and η show that BNZ@BNNT has greater stability (Eg/η of 3.35/1.68 eV) than BNZ@CNT (0.16/0.08 eV). Overall, our results demonstrate that BNNT is a better candidate to be used as a carrier of BNZ than CNT due to its greater structural and chemical stability.https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1350 |
| spellingShingle | Jeziel Rodrigues Santos Osmair Vital de Oliveira Rafael Giordano Viegas José Divino dos Santos Elson Longo Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study Eclética Química |
| title | Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study |
| title_full | Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study |
| title_fullStr | Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study |
| title_full_unstemmed | Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study |
| title_short | Comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes: A quantum chemistry study |
| title_sort | comparative study of benznidazole encapsulation in boron nitride and carbon nanotubes a quantum chemistry study |
| url | https://revista.iq.unesp.br/ojs/index.php/ecletica/article/view/1350 |
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