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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Al-Sawaff Z. H., Dalgic S. S., Kandemirli F., Monajjemi M., Mollaamin F.

Russian Journal of Physical Chemistry A, cilt.96, sa.13, ss.2953-2966, 2022 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 96 Sayı: 13
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1134/s003602442213026x
  • Dergi Adı: Russian Journal of Physical Chemistry A
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aquatic Science & Fisheries Abstracts (ASFA), Compendex
  • Sayfa Sayıları: ss.2953-2966
  • Anahtar Kelimeler: carbon nanotubes, COVID-19, DFT, drug adsorption, Hydroxychloroquine, thermodynamics
  • Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
  • Trakya Üniversitesi Adresli: Evet

Özet

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.