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

• Published in: Russian Journal of Physical Chemistry A Vol. 96; no. 13; pp. 2953 - 2966
• Main Authors: Al-Sawaff, Zaid H., Dalgic, Serap Senturk, Kandemirli, Fatma, Monajjemi, Majid, Mollaamin, Fatemeh
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-12-2022; Springer Nature B.V
• Subjects: Adsorption; Aluminum; Aqueous solutions; Carbon nanotubes; Chemistry; Chemistry and Materials Science; Energy gap; Physical Chemistry; Physical Chemistry of Nanoclusters and Nanomaterials; Silicon carbide; Softness; Vapor phases; COVID-19; thermodynamics; Hydroxychloroquine; DFT; carbon nanotubes; drug adsorption
• ISSN: 0036-0244; 1531-863X
• DOI: 10.1134/S003602442213026X

This study aims to investigate the capability of aluminum-doped nanotubes, silicon-doped nanotubes, and silicon carbide nanotubes to adsorb Hydroxychloroquine (C
18
H
26
C
l
N
3
O) 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.