Al-Sawaff, Zaid H. H.Dalgic, Serap SenturkKandemirli, FatmaMonajjemi, MajidMollaamin, Fatemeh2024-06-122024-06-1220220036-02441531-863Xhttps://doi.org/10.1134/S003602442213026Xhttps://hdl.handle.net/20.500.14551/20177This 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.en10.1134/S003602442213026Xinfo:eu-repo/semantics/openAccessCOVID-19HydroxychloroquineDrug AdsorptionCarbon NanotubesDFTThermodynamicsGrapheneGasFullerenesSensorsArticle961329532966Q4WOS:0009062370000172-s2.0-85145352177Q4