Publication: DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation
dc.contributor.author | Al-Sawaff Z.H., Dalgic S.S., Kandemirli F., Monajjemi M., Mollaamin F. | |
dc.contributor.author | Al-Sawaff, ZH, Dalgic, SS, Kandemirli, F, Monajjemi, M, Mollaamin, F | |
dc.date.accessioned | 2023-05-09T11:41:42Z | |
dc.date.available | 2023-05-09T11:41:42Z | |
dc.date.issued | 2022-12-01 | |
dc.date.issued | 2022.01.01 | |
dc.description.abstract | 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. | |
dc.identifier.doi | 10.1134/S003602442213026X | |
dc.identifier.eissn | 1531-863X | |
dc.identifier.endpage | 2966 | |
dc.identifier.issn | 0036-0244 | |
dc.identifier.scopus | 2-s2.0-85145352177 | |
dc.identifier.startpage | 2953 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12597/12056 | |
dc.identifier.volume | 96 | |
dc.identifier.wos | WOS:000906237000017 | |
dc.relation.ispartof | Russian Journal of Physical Chemistry A | |
dc.relation.ispartof | RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | |
dc.rights | false | |
dc.subject | carbon nanotubes | COVID-19 | DFT | drug adsorption | Hydroxychloroquine | thermodynamics | |
dc.title | DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation | |
dc.title | DFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulation | |
dc.type | Article | |
dspace.entity.type | Publication | |
oaire.citation.issue | 13 | |
oaire.citation.volume | 96 | |
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