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

AI Article Synopsis

  • * Recent advancements in nano cage-based drug delivery systems are being investigated to enhance the efficacy of TPOXX, utilizing techniques like Density Functional Theory (DFT) to evaluate how the drug interacts with silica nanocomposites.
  • * The study included assessments of the drug's properties following Lipinski's rule, comparisons of biological properties between organic molecules and nano clusters, and molecular docking to analyze protein-ligand interactions, which could inform future COVID-19 treatments.

Article 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⋯SiOloaded 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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10616345PMC
http://dx.doi.org/10.1016/j.heliyon.2023.e21122DOI Listing

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