Scopus: 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. | |
dc.contributor.author | Dalgic S.S. | |
dc.contributor.author | Kandemirli F. | |
dc.contributor.author | Monajjemi M. | |
dc.contributor.author | Mollaamin F. | |
dc.date.accessioned | 2023-04-11T22:15:58Z | |
dc.date.accessioned | 2023-04-12T00:30:00Z | |
dc.date.available | 2023-04-11T22:15:58Z | |
dc.date.available | 2023-04-12T00:30:00Z | |
dc.date.issued | 2022-12-01 | |
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.issn | 360244 | |
dc.identifier.scopus | 2-s2.0-85145352177 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12597/4014 | |
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.type | Article | |
dspace.entity.type | Scopus | |
oaire.citation.issue | 13 | |
oaire.citation.volume | 96 | |
person.affiliation.name | Kastamonu University | |
person.affiliation.name | Trakya Üniversitesi | |
person.affiliation.name | Kastamonu University | |
person.affiliation.name | Kastamonu University | |
person.affiliation.name | Kastamonu University | |
person.identifier.scopus-author-id | 57215409768 | |
person.identifier.scopus-author-id | 57670072100 | |
person.identifier.scopus-author-id | 6602393314 | |
person.identifier.scopus-author-id | 6701810683 | |
person.identifier.scopus-author-id | 35848813100 | |
relation.isPublicationOfScopus | ce1bc42f-c0cd-463e-a611-f30a101c614a | |
relation.isPublicationOfScopus.latestForDiscovery | ce1bc42f-c0cd-463e-a611-f30a101c614a |