Non-covalent interaction, adsorption characteristics and solvent effect of procainamide anti-arrhythmias drug on silver and gold loaded silica surfaces: SERS spectroscopy, density functional theory and molecular docking investigations† † Electronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3ra00514c

ABSTRACT: First-principle calculations were systematically carried out to explore the structural and electronic properties of the non-covalent interaction of procainamide (PA) anti-arrhythmias drug molecules on silver-loaded and gold-loaded silica nanostructures. Computed adsorption energies presented a higher affinity of PA towards the Ag–SiO2 as compared with Au–SiO2 surfaces. The non-covalent interaction analysis revealed a weak van der Waals type of forces and hydrogen bonding, associated with a noticeable repulsive steric interaction. It was conceived that silver and gold decorated silica can be used for drug administration in biological systems due to the fact that their frontier molecular orbital energy levels were considerably altered upon absorption, decreasing the pertinent energy gaps. Mo

SUBMITTER: Vetrivelan V 

PROVIDER: S-EPMC10035408 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature