Theoretical modelling of encapsulation of the Altretamine drug into BN (9, 9-5) and AlN (9, 9-5) nano rings: A DFT study
Yazarlar (2)
Mehrnoosh Khaleghian
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Molecular Physics | ||
| Makale Dili | – | Basım Tarihi | 09-2019 |
| Cilt / Sayı / Sayfa | 117 / 18 / 2559–2569 | DOI | 10.1080/00268976.2019.1574987 |
| Makale Linki | https://www.tandfonline.com/doi/abs/10.1080/00268976.2019.1574987 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| The aim of this paper is a better comprehension of the encapsulation and interaction an anticancer drug Altretamine into BN nano ring [BNNR(9,9-5)] and AlN nano ring [AlNNR(9,9-5)]. The electronic and adsorption properties of the molecule Altretamine over the BNNR and AlNNR were theoretically studied in the solvent phase at the B3LYP/6-31G* level of theory for the first time. With the non-bonded interaction of Altretamine, the electronic properties of the BN and AlN nano-cages can be significantly changed. The electronic spectra of the Altretamine drug, complex BNNR/Altretamine and AlNNR/Altretamine in solvent water were calculated by Time Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect. According to the natural bond orbital (NBO) results, the molecule Altretamine, BNNR and AlNNR play as both electron donor and acceptor at the complexes BNNR/Altretamine and … |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
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| Google Scholar | 9 |