DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation

Al-Sawaff, Zaid H.; Dalgic, Serap Senturk; KANDEMİRLİ, Fatma; MONAJJEMI, Majıd; MOLLAAMIN, Fatemeh

doi:10.1134/S003602442213026X

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 Kandemirli Kastamonu Üniversitesi, Türkiye

Prof. Dr. Majıd MONAJJEMI Kastamonu Üniversitesi, Türkiye

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Russian Journal of Physical Chemistry A
Dergi ISSN	0036-0244 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	12-2022
Cilt / Sayı / Sayfa	96 / 13 / 2953–2966	DOI	10.1134/S003602442213026X

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

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	6
Scopus	6

DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation

Dergi Adı	Russian Journal of Physical Chemistry A
Yayıncı	Pleiades Publishing
Açık Erişim	Hayır
ISSN	0036-0244
E-ISSN	1531-863X
CiteScore	1,2
SJR	0,204
SNIP	0,340

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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