| Yazarlar |
Zaid H. H. Al-Sawaff
|
|
Serap Senturk Dalgic
|
|
Fatma Kandemirli
|
|
Majid Monajjemi
|
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
| Özet |
| Abstract: This study aims to investigate the capability of aluminum-doped nanotubes, silicon-doped nanotubes, and silicon carbide nanotubes to adsorb Hydroxychloroquine (C18H26ClN3O) molecular using DFT theory at 6-31G** basis set and M062x level of theory. The calculated results indicate that the distance between nanotubes and the drug from the N site is lower than from all other locations sites for all investigated nanotubes, and adsorption is more favorable, especially for Al-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of Hydroxychloroquine with Al-CNT is stronger than Si-CNT and SiC-NT. The results clarify that Al-CNT is a promising adsorbent for this drug as Eads of Hydroxychloroquine/Al-CNT complexes are --45.07, --15.78, --45.15, --93.53 kcal/mol in the gas phase and --43.02, --14.43, --43.86, --88.97 kcal/mol for aqueous solution. The energy gap of the Hydroxychloroquine/Al-CNT system is in the range of 2.32 to 3.84 eV. |
| Anahtar Kelimeler |
| carbon nanotubes | COVID-19 | DFT | drug adsorption | Hydroxychloroquine | thermodynamics |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Russian Journal of Physical Chemistry A |
| Dergi ISSN | 0036-0244 |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2022 |
| Cilt No | 96 |
| Sayı | 13 |
| Sayfalar | 2953 / 2966 |
| Doi Numarası | 10.1134/S003602442213026X |
