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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dc.authoridMollaamin, Fatemeh/0000-0002-6896-336X
dc.authoridAl-SAWAFF, ZAID/0000-0001-8789-4905;
dc.authorwosidMollaamin, Fatemeh/AAR-8538-2020
dc.authorwosidAl-SAWAFF, ZAID/G-7867-2019
dc.authorwosidMonajjemi, Majid/F-6526-2017
dc.contributor.authorAl-Sawaff, Zaid H. H.
dc.contributor.authorDalgic, Serap Senturk
dc.contributor.authorKandemirli, Fatma
dc.contributor.authorMonajjemi, Majid
dc.contributor.authorMollaamin, Fatemeh
dc.date.accessioned2024-06-12T10:58:44Z
dc.date.available2024-06-12T10:58:44Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThis 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.en_US
dc.identifier.doi10.1134/S003602442213026X
dc.identifier.endpage2966en_US
dc.identifier.issn0036-0244
dc.identifier.issn1531-863X
dc.identifier.issue13en_US
dc.identifier.scopus2-s2.0-85145352177en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage2953en_US
dc.identifier.urihttps://doi.org/10.1134/S003602442213026X
dc.identifier.urihttps://hdl.handle.net/20.500.14551/20177
dc.identifier.volume96en_US
dc.identifier.wosWOS:000906237000017en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherMaik Nauka/Interperiodica/Springeren_US
dc.relation.ispartofRussian Journal Of Physical Chemistry Aen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCOVID-19en_US
dc.subjectHydroxychloroquineen_US
dc.subjectDrug Adsorptionen_US
dc.subjectCarbon Nanotubesen_US
dc.subjectDFTen_US
dc.subjectThermodynamicsen_US
dc.subjectGrapheneen_US
dc.subjectGasen_US
dc.subjectFullerenesen_US
dc.subjectSensorsen_US
dc.titleDFT Study Adsorption of Hydroxychloroquine for Treatment COVID-19 by SiC Nanotube and Al, Si Doping on Carbon Nanotube Surface: A Drug Delivery Simulationen_US
dc.typeArticleen_US

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