Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling

Abstract

As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug, and it was the first drug approved for the treatment of anti-pox virus in the US. However, the effectiveness of this drug against COVID-19 has not yet been explored. Since TPOXX is an anti-viral drug, an attempt has been made to determine its ability to act as a COVID inhibitor. Recent medical advances have resulted in the development of nano cage-based drug delivery. Drug delivery clusters based on nano cages have recently been used in the medical industry. As such, we used DFT coupled to the B3LYP/LANL2DZ basis set to study the adsorption behavior of the anti-viral drug TPOXX on Au/Ag/Pt⋯SiO2loaded silica nanocomposites. In order to identify the active site of the molecule, we have used the frontier molecular orbital (FMO) theory of molecular electrostatic potential (MEP). The compound and its complexes obey Lipinski's rule of five and have good drug-likeness properties based on the bioactivity evaluation. The biological properties of organic molecules and nano metal clusters were compared. The TPOXX with its nanocomposites was also studied in terms of Electron Localization Function (ELF) and Localized Orbital Locator (LOL). Molecular docking was performed for both pure molecule and its silica nanocomposites-doped derivatives with the chosen proteins to discuss the protein-ligand binding properties. These results could be more helpful in designing the drug and exploring its application for the inhibition of SARS-CoV-2.

Keywords

• TPOXX
• COVID-19
• DFT
• SERS
• Molecular simulation
• Silica nanocomposites