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, Majid; 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 University, Turkey
Serap Senturk Dalgic Trakya Üniversitesi, Turkey
Prof. Dr. Fatma KANDEMİRLİ Kurum Bilgileri Mühendislik ve Mimarlık Fakültesi Biyomedikal Mühendisliği Biyomalzeme Özgeçmiş Sayfası İletişim Bilgileri: (366)280-1000 Kastamonu Üniversitesi, Türkiye
Majid Monajjemi Kastamonu University, Turkey
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kurum Bilgileri Mühendislik ve Mimarlık Fakültesi Biyomedikal Mühendisliği - Özgeçmiş Sayfası İletişim Bilgileri: kuzey kent Av Kastamonu Üniversitesi, Türkiye

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

Makale Türü	Özgün Makale
Makale Alt Türü	ESCI dergilerinde yayımlanan 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	3
SCOPUS	3

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

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

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