Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 129; p. 114668
• Main Authors: Bagheri Novir, Samaneh, Aram, Mohammad Reza
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01-05-2021
• Subjects: Carbon nanotube; COVID-19; DFT; Drug delivery; Remdesivir; COVID-19; Carbon nanotube; Remdesivir; Drug delivery; DFT
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2021.114668

Remdesivir has been recognized as an important medicine in the control of COVID-19 illness. Since carbon nanotubes were considered in the design of novel drug delivery vehicles, the interaction between simple CNT, functionalized CNT by carboxylic group and S-, Al-, and Si-doped CNT and Remdesivir drug were studied using density functional theory (DFT) and time dependent DFT (TDDFT) calculations. The results of this work show that the Si-doped CNT is the best drug delivery system for Remdesivir due to its better electronic, energetic, adsorption and thermodynamic properties.
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•DFT calculations were performed to study the interactions between CNT with Remdesivir.•Adsorption of Remdesivir on the Si-doped CNT is more favorable.•Si-doped CNT/Remdesivir complex shows better electronic and adsorption properties.