Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier
In this study, the noncovalent interactions and four mechanisms of covalent functionalization of hydroxyurea have been examined using the density functional theory. Quantum molecular descriptors were also studied in noncovalent interactions. Hydroxyurea is an anticancer drug that, when loaded onto t...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Mato Grosso do Sul
2019-07-01
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| Series: | Orbital: The Electronic Journal of Chemistry |
| Subjects: | |
| Online Access: | https://periodicos.ufms.br/index.php/orbital/article/view/15934 |
| _version_ | 1797946821494964224 |
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| author | Sadaf Avarand Ali Morsali Mohammad Moemen Heravi Safar Ali Beyramabadi |
| author_facet | Sadaf Avarand Ali Morsali Mohammad Moemen Heravi Safar Ali Beyramabadi |
| author_sort | Sadaf Avarand |
| collection | DOAJ |
| description | In this study, the noncovalent interactions and four mechanisms of covalent functionalization of hydroxyurea have been examined using the density functional theory. Quantum molecular descriptors were also studied in noncovalent interactions. Hydroxyurea is an anticancer drug that, when loaded onto the γ-Fe2O3 nanoparticles, will have additional properties and efficacy in the medical applications. The Lumo-Homo energy gap of hydroxyurea is greater than that of noncovalent configurations, indicating the high reactivity of hydroxyurea. Hydroxyurea can bond to the γ-Fe2O3 nanoparticles through various functional groups such as the CO (k1 mechanism), the NH2 (k2 mechanism), the OH (k3 mechanism) and the NH (k4 mechanism). These reactions were considered to calculate the activation energies, the activation enthalpies and the activation Gibbs free energies. Using these calculations, the product of k4 mechanism was found to be a thermodynamic and kinetic product. These results can be applied to other similar medications.
DOI: http://dx.doi.org/10.17807/orbital.v11i3.1367
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| first_indexed | 2024-04-10T21:17:06Z |
| format | Article |
| id | doaj.art-12aa1de2cdba422397cda09423fae00b |
| institution | Directory Open Access Journal |
| issn | 1984-6428 |
| language | English |
| last_indexed | 2024-04-10T21:17:06Z |
| publishDate | 2019-07-01 |
| publisher | Universidade Federal de Mato Grosso do Sul |
| record_format | Article |
| series | Orbital: The Electronic Journal of Chemistry |
| spelling | doaj.art-12aa1de2cdba422397cda09423fae00b2023-01-20T10:52:37ZengUniversidade Federal de Mato Grosso do SulOrbital: The Electronic Journal of Chemistry1984-64282019-07-01113Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug NanocarrierSadaf Avarand0Ali Morsali1Mohammad Moemen Heravi2Safar Ali Beyramabadi3Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, MashhadDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, MashhadDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, MashhadDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran & Research Center for Animal Development Applied Biology, Mashhad Branch, Islamic Azad University, MashhadIn this study, the noncovalent interactions and four mechanisms of covalent functionalization of hydroxyurea have been examined using the density functional theory. Quantum molecular descriptors were also studied in noncovalent interactions. Hydroxyurea is an anticancer drug that, when loaded onto the γ-Fe2O3 nanoparticles, will have additional properties and efficacy in the medical applications. The Lumo-Homo energy gap of hydroxyurea is greater than that of noncovalent configurations, indicating the high reactivity of hydroxyurea. Hydroxyurea can bond to the γ-Fe2O3 nanoparticles through various functional groups such as the CO (k1 mechanism), the NH2 (k2 mechanism), the OH (k3 mechanism) and the NH (k4 mechanism). These reactions were considered to calculate the activation energies, the activation enthalpies and the activation Gibbs free energies. Using these calculations, the product of k4 mechanism was found to be a thermodynamic and kinetic product. These results can be applied to other similar medications. DOI: http://dx.doi.org/10.17807/orbital.v11i3.1367 https://periodicos.ufms.br/index.php/orbital/article/view/15934γ-Fe2O3 nanoparticleshydroxyureadensity functional theorynoncovalent and covalent functionalizationmechanism |
| spellingShingle | Sadaf Avarand Ali Morsali Mohammad Moemen Heravi Safar Ali Beyramabadi Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier Orbital: The Electronic Journal of Chemistry γ-Fe2O3 nanoparticles hydroxyurea density functional theory noncovalent and covalent functionalization mechanism |
| title | Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier |
| title_full | Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier |
| title_fullStr | Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier |
| title_full_unstemmed | Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier |
| title_short | Structural and Mechanistic Studies of γ-Fe2O3 Nanoparticle as Hydroxyurea Drug Nanocarrier |
| title_sort | structural and mechanistic studies of γ fe2o3 nanoparticle as hydroxyurea drug nanocarrier |
| topic | γ-Fe2O3 nanoparticles hydroxyurea density functional theory noncovalent and covalent functionalization mechanism |
| url | https://periodicos.ufms.br/index.php/orbital/article/view/15934 |
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