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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

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
Serap Senturk Dalgic
Trakya Üniversitesi, Türkiye
Prof. Dr. Fatma KANDEMİRLİ Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye
Majid Monajjemi
Kastamonu Üniversitesi, Türkiye
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Devamını Göster
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 yayınlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry A
Dergi ISSN 0036-0244 Wos Dergi Scopus Dergi
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
Atıf Sayıları
WoS 5
SCOPUS 4
DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation

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