Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery

Abstract

Repurposing existing drugs and assessing commercially available inhibitors against druggable viral sites might be a potent approach for expediting the drug development in the swiftly evolving COVID-19 pandemic. The toxicity of antiviral drugs can be effectively reduced by using nanostructures in targeted drug delivery. Here, we go over the Hydroxychloroquine (HCQ) expected to interact and adsorb with noble metal-loaded silica nano composites (Ag, Au, and Pt). The spectra of absorption of HCQ and complexes were examined with different solvent solution of protic and aprotic solvents by the Time Dependent Density Functional Theory (TD-DFT) method. Frontier Molecular Orbitals (FMOs) determined the electron transfer inside the molecule. A visual depiction of the molecule's ESP map with colour code representation was used to analyse the distribution of charge inside the molecule. The druglikeness and lipophilicity properties were considered during the drug delivery process to assess whether the molecule was suitable for use as a drug molecule. Finally, the ligand and complexes were carried out for molecular docking investigation with the selected proteins.

Keywords

• DFT
• Noble metal-loaded silica nanocomposites
• NCI analysis
• Electronic absorption spectra
• Molecular Docking