DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation
Yazarlar (5)
Zaid H. Al-Sawaff
Kastamonu Üniversitesi, Türkiye
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Serap Senturk Dalgic Trakya Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Kastamonu Üniversitesi, Türkiye
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Dergi Bilgileri (2022) | ||
| 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 |
| Kabul Tarihi | 16-11-2021 | Yayınlanma Tarihi | 01-12-2022 |
| Cilt / Sayı / Sayfa | 96 / 13 / 2953–2966 | DOI | 10.1134/S003602442213026X |
| Makale Linki | https://link.springer.com/article/10.1134/S003602442213026X | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| 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 … |
| Anahtar Kelimeler |
| carbon nanotubes | COVID-19 | DFT | drug adsorption | Hydroxychloroquine | thermodynamics |