A dispersion-corrected DFT calculation on encapsulation of favipiravir drug used as antiviral against COVID-19 into carbon-, boron-, and aluminum-nitride nanotubes for optimal drug delivery systems combined with molecular docking simulations.
Roqaya AlbarakatiOhoud Al-QurashiZaki SafiNuha WazzanPublished in: Structural chemistry (2023)
The online version contains supplementary material available at 10.1007/s11224-023-02182-4.
Keyphrases
- molecular docking
- monte carlo
- coronavirus disease
- sars cov
- molecular dynamics simulations
- quantum dots
- social media
- psychometric properties
- health information
- molecular dynamics
- adverse drug
- reduced graphene oxide
- respiratory syndrome coronavirus
- healthcare
- emergency department
- density functional theory
- oxide nanoparticles
- gold nanoparticles