Jusanin,a New Flavonoid from Artemisia commutata with an In Silico Inhibitory Potential against the SARS-CoV-2 Main Protease

A new flavonoid, Jusanin, (1) has been isolated from the aerial parts of Artemisia commutata. The chemical structure of Jusanin has been elucidated using 1D, 2D NMR, and HR-Ms spectroscopic methods to be 5,2′,4′-trihydroxy-6,7,5′-trimethoxyflavone. Being new in nature, the inhibition potential of 1 has been estimated against SARS-CoV-2 using different in silico techniques. Firstly, molecular similarity and fingerprint studies have been conducted for Jusanin against co-crystallized ligands of eight different SARS-CoV-2 essential proteins. The studies indicated the similarity between 1 and X77, the co-crystallized ligand SARS-CoV-2 main protease (PDB ID: 6W63). To confirm the obtained results, a DFT study was carried out and indicated the similarity of (total energy, HOMO, LUMO, gap energy, and dipole moment) between 1 and X77. Accordingly, molecular docking studies of 1 against the target enzyme have been achieved and showed that 1 bonded correctly in the protein’s active site with a binding energy of −19.54 Kcal/mol. Additionally, in silico ADMET in addition to the toxicity evaluation of Jusanin against seven models have been preceded and indicated the general safety and the likeness of Jusanin to be a drug. Finally, molecular dynamics simulation studies were applied to investigate the dynamic behavior of the M^pro-Jusanin complex and confirmed the correct binding at 100 ns. In addition to 1, three other metabolites have been isolated and identified to be сapillartemisin A (2), methyl-3-[S-hydroxyprenyl]-cumarate (3), and β-sitosterol (4).     

Isolation and In Silico Anti-SARS-CoV-2 Papain-Like Protease Potentialities of Two Rare 2-Phenoxychromone Derivatives from Artemisia spp.

Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (1) and tenuflorin C (2), were isolated from the areal parts of Artemisia commutata and A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of 1 and 2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for 1 and 2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of 1 and 2 with TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of 1 and 2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of −18.86 and −18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of 1 and 2 against seven models indicated the general safety and the likeness of 1 and 2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on 1 and PLP.     

Assessing the Influence of Electrode Polarity on the Treatment of Poultry Slaughterhouse Wastewater

Electrochemical methods have been increasingly gaining popularity in the field of wastewater treatment. However, the performance of these methods can be highly affected by the polarity direction as determined by the electrodes arrangement (anode to cathode or cathode to anode); as well as the characteristics of the wastewater to be treated as determined by the type of wastewater. The presented research work investigated the relationship between polarity direction and the removal of pollutants from poultry slaughterhouse wastewater using titanium and aluminium electrode materials. In the first case, the wastewater was exposed to the Ti (anode)-Al (cathode) combination, whereas in the second case the wastewater was subjected to the Al (anode)-Ti (cathode) arrangement. The two cases were designed to see if the polarity direction of the chosen electrode materials affected the removal of pollutants. The removal efficiencies were computed as a ratio of the remaining concentration in the treated effluent to the concentration before treatment. It was observed that the production processes generate highly fluctuating wastewater in terms of pollution loading; for instance, 422 to 5340 Pt-Co (minimum to maximum) were recorded from color, 126 to 2264 mg/L were recorded from total dissolved solids, and 358 to 5998 mg/L from chemical oxygen demand. Also, the research results after 40 min of retention time showed that both electrode arrangements achieved relatively high removal efficiencies; Whereby, the aluminium to titanium polarity achieved up to 100% removal efficiency from turbidity while the titanium to aluminium polarity achieved a maximum of 99.95% removal efficiency from turbidty. Also, a similar phenomenon was observed from total dissolved solids; whereby, on average 0 mg/L was achieved when the wastewater was purified using the aluminium to titanium arrangement, while on average 2 mg/L was achieved from the titanium to aluminium arrangement. A little higher removal efficiency discrepancy was observed from ammonia; whereby, the aluminium to titanium arrangement outperformed the titanium to aluminium arrangement with average removal efficiencies of 82.27% and 64.11%, respectively.     

Isolation and In Silico SARS-CoV-2 Main Protease Inhibition Potential of Jusan Coumarin,a New Dicoumarin from Artemisia glauca

A new dicoumarin, jusan coumarin, (1), has been isolated from Artemisia glauca aerial parts. The chemical structure of jusan coumarin was estimated, by 1D, 2D NMR as well as HR-Ms spectroscopic methods, to be 7-hydroxy-6-methoxy-3-[(2-oxo-2H-chromen-6-yl)oxy]-2H-chromen-2-one. As the first time to be introduced in nature, its potential against SARS-CoV-2 has been estimated using various in silico methods. Molecular similarity and fingerprints experiments have been utilized for 1 against nine co-crystallized ligands of COVID-19 vital proteins. The results declared a great similarity between Jusan Coumarin and X77, the ligand of COVID-19 main protease (PDB ID: 6W63), M^pro. To authenticate the obtained outputs, a DFT experiment was achieved to confirm the similarity of X77 and 1. Consequently, 1 was docked against M^pro. The results clarified that 1 bonded in a correct way inside M^pro active site, with a binding energy of −18.45 kcal/mol. Furthermore, the ADMET and toxicity profiles of 1 were evaluated and showed the safety of 1 and its likeness to be a drug. Finally, to confirm the binding and understand the thermodynamic characters between 1 and M^pro, several molecular dynamics (MD) simulations studies have been administered. Additionally, the known coumarin derivative, 7-isopentenyloxycoumarin (2), has been isolated as well as β-sitosterol (3).     

Nanostructured TiO2 as anode material for magnesium-ion batteries

Journal of Solid State Electrochemistry - The nanotubular structure of titanium dioxide (TiO2) is most suitable for creating high-performance energy storage and conversion devices. This paper...