Investigation of nuclear magnetic resonance (NMR) shielding tensors of B5N0C8H18 cluster as a novel material for nano drug delivery
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
H. Aghaie
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
P. Ardalan
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Physical Sciences (Q4) | ||
| Dergi ISSN | 1992-1950 | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2011 |
| Cilt / Sayı / Sayfa | 6 / 33 / 7490–7504 | DOI | 10.5897/IJPS11.760 |
| Makale Linki | https://academicjournals.org/journal/IJPS/article-abstract/F6F272E19212 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
|
||
| Özet |
| The interaction of the penicillin molecule inside of the B5N5C8H18 have been investigated with density functional theory using HF and B3LYP method and 6-31G, 6-31G** and 6-311G** basis sets. We also analyze the electronic structure and charge Mulliken population for the energetically most favorable complexes. Our results indicate penicillin can form stable bindings with B5N5C8H18 via the nitrogen active site. Also the NMR shielding tensors have been investigated. The same study performed for cefalexin and we found that cefalexin can form stable bindings with B5N5C8H18 via the nitrogen active site. Thus, we arrive at the prediction that the B5N5C8H18 can be implemented as a novel material for drug delivery applications. |
| Anahtar Kelimeler |
| B5N5C8H18 | Cefalexin | DFT | Drug delivery | NMR |
| Atıf Sayıları | |
| Scopus | 1 |
| Google Scholar | 1 |