Adsorption behavior, different green solvent effect and surface enhanced Raman spectra (SERS) investigation on inhibition of SARS-CoV-2 by antineoplastic drug Carmofur with silver/gold/platinum loaded silica nanocomposites: A combined computational analysis and molecular modelling approach

Abstract

In recent times, extensive research has been carried out to uncover effective drug treatments for coronavirus disease (COVID-19). The Carmofur (HCFU) molecule is primarily known for its antineoplastic properties and its use in cancer treatment. Nowadays, the antineoplastic drug Carmofur has shown its effectiveness in inhibiting the SARS-CoV-2 virus. The primary objective of this article is to utilize theoretical knowledge to explore the absorption mechanism and interaction between the HCFU molecule and the noble metal (Ag/Au/Pt)-loaded silica nanocomposites (HCFU + Ag/Au/Pt…SiO2). The optimized geometry, frequency, and intensity of the vibrational bands of the HCFU molecule and its complexes were obtained from the DFT method with the LANL2DZ basis set. The SERS technique was carried out to explore the adsorption of HCFU molecule with metal (Ag/Au/Pt)-loaded silica nanocomposites. The chemical reactivity and the charge distribution within the molecule were analysed with the help of HOMO-LUMO, Molecular Electrostatic Potential (MEP), Electron Localized Function (ELF), and Localized Orbital Locator (LOL) studies. The polar protic (ethanol, methanol, and water) and polar aprotic (DMSO) solvents were used to analyse the UV–Visible spectra of the molecules using the TD-DFT method. The drug-likeness properties of the molecules were calculated utilizing Lipinski’s rule, and finally, the molecular docking prediction was carried out for the Carmofur (HCFU) and its complexes with the selected proteins.