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
| Autor: | Samaneh Bagheri Novir, Mohammad Reza Aram |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
inorganic chemicals
Materials science Silicon Remdesivir chemistry.chemical_element 02 engineering and technology Carbon nanotube 010402 general chemistry 01 natural sciences DFT Article law.invention Adsorption law Quantum COVID-19 Time-dependent density functional theory 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Chemical engineering Targeted drug delivery chemistry Drug delivery Density functional theory 0210 nano-technology |
| Zdroj: | Physica E: Low-dimensional Systems and Nanostructures Physica. E, Low-Dimensional Systems & Nanostructures |
| ISSN: | 1386-9477 |
| DOI: | 10.1016/j.physe.2021.114668 |
| Popis: | 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. Graphical abstract Image 1 |
| Databáze: | OpenAIRE |
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