Zinc thiotropolone combinations as inhibitors of the SARS-CoV-2 main protease.

Numerous organic molecules are known to inhibit the main protease of SARS-CoV-2, (SC2M), a key component in viral replication of the 2019 novel coronavirus. We explore the hypothesis that zinc ions, , bind to the SC2M enzyme in combination with lipophilic tropolone and thiotropolone ligands, , block substrate docking, and inhibit function. This study combines synthetic inorganic chemistry, protease activity assays, and computational modeling.

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function.

Adsorption of Li and Na on pristine and defective graphene and graphene oxide (GO) is studied using density functional theory (DFT) structural and electronic calculations, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF) analyses. DFT calculations show that Li and Na adsorptions on pristine graphene are not stable at all metal coverages examined here. However, the presence of defects on graphene support stabilizes both Li and Na adsorptions.

Electron density topological and adsorbate orbital analyses of water and carbon monoxide co-adsorption on platinum.

The electron density topology of carbon monoxide (CO) on dry and hydrated platinum is evaluated under the quantum theory of atoms in molecules (QTAIM) and by adsorbate orbital approaches. The impact of water co-adsorbate on the electronic, structural, and vibrational properties of CO on Pt are modelled by periodic density functional theory (DFT). At low CO coverage, increased hydration weakens C-O bonds and strengthens C-Pt bonds, as verified by changes in bond lengths and stretching frequencies.