Berries anthocyanins as potential SARS-CoV–2 inhibitors targeting the viral attachment and replication; molecular docking simulation

The viral respiratory disease, severe acute respiratory syndrome (SARS), has turned into a global health concern. Till now, there is no drug or vaccine has yet been specifically approved for SARS-CoV-2. One of the urgent solutions against the recent COVID-19 disease is the use of dietary molecules, which can be found abundantly in functional food. In the current study, we have conducted a molecular docking approach for eighteen dietary molecules belong to the subclass of anthocyanins, as potential inhibitors of the main protease and spike glycoprotein of SARS-CoV-2. Both selected targets, playing a vital role in attachment and replication of the virus. The results indicated that cyanidin-3-arabinoside exhibited the lowest binding energy and located onto the pocket through a sufficient number of hydrogen bonds with the main protease virus. However, pelargonidin-3-glucoside and pelargonidin 3-rhamnoside display significant binding energy with the spike glycoprotein of SARS-CoV-2. All compounds mentioned above shown high drug-likeness and fulfils the Lipinski’s rule of five, as well as confer favorable toxicity parameters, in addition to ADME values. Considering the obtained results, regular consumption of berry fruits, which are rich in anthocyanin compounds, should be supportive to inhibit viral infectious by reducing of propagation and pathogenicity of SARS-CoV–2.     

Effect of vegetal tannin on anodic copper dissolution in chloride solutions

The corrosion inhibition of copper in a 0.1 M NaCl solution in the presence of vegetal tannin using potentiodynamic techniques was studied. The tannin was extracted from Takaout galls (Tamarix articulata). The gallic acid has been used as a representative of the tannin species. The tannin are anodic inhibitors. The inhibition efficiency of the tannin evaluated from anodic polarization curves and impedance measurements is about 93.2% for a tannin concentration of 2 g/l. We noted that the presence of tannin changes the mechanism of copper dissolution in a 0.1 M NaCl solution. Microscopic scanning studies of the surface state revealed the formation of corrosion layer products. The impedance investigation allows the explanation of the inhibition process.     

Activation analysis and first occupational dose rates estimates for the Laser Megajoule facility

A three-dimensional neutronic modelling of the LMJ facility has been performed. The Monte Carlo transport code TRIPOLI is used to obtain the neutron spectra required for the inventory code FISPACT. Nodal activation responses and time-dependent decay gamma spectra are produced and used as source terms for further treatment by TRIPOLI for a range of engineering and safety assessments. It is shown that three-dimensional neutronic and nodal activation can be performed in a convenient way and the results obtained by this procedure will serve as a data-base for design and S&E analysis.     

Peptide selection by an MHC H-2Kb class I molecule devoid of the central anchor ("C") pocket

The peptide-binding site of the murine MHC class I molecule H-2Kb contains a deep C pocket, that is critical for peptide binding, as it accepts the anchor phenylalanine or tyrosine residue located in the middle (position 5, P5F/Y) of H-2Kb binding peptides. H-2Kb predominantly binds octameric peptides. By both criteria, H-2Kb is unique among the known murine and human class I molecules, none of which have a deep C pocket or preferentially select octamers. We investigated the relative importance of the C pocket in peptide selection and binding by the MHC. An MHC class I H-2Kb variant, Kbw9, predicted to contain no C pocket, was engineered by replacing valine at MHC9 with tryptophan. This mutation drastically altered the selection of peptides bound to Kbw9. The Kbw9 molecule predominantly, if not exclusively, bound nonamers. New peptide anchor residues substituted for the loss of the P5F/Y:C pocket interaction. P3P/Y, which plays an auxiliary role in binding to Kb, assumed the role of a primary anchor, and P5R was selected as a new primary anchor, most likely contacting the E pocket. These experiments demonstrate that the presence of a deep C pocket is responsible for the selection of octameric peptides as the preferred ligands for Kb and provide insight into the adaptation of peptides to a rearranged MHC groove.     

A study on electrodeposited Co–Mo alloys thin films

Cobalt–Molybdenum (Co–Mo) induced electrodeposition has been studied from a sulphate bath on Ru electrodes at pH 4. The conditions of electrodeposition of Co–Mo alloys were determined using the cyclic voltametry at different ions concentration ratios. The theoretical model of Scharifker-Hills was used to analyse the current transients for studying the first stage of nucleation of Co–Mo alloys. The electrodeposited coatings were analysed by scanning electron microscopy, X-rays diffraction and alternating gradient force magnetometer techniques. The cyclic voltametry shows that the codeposition of Co–Mo alloys was accompanied by concurrent reactions such as the formation of the molybdenum oxides and the hydrogen evolution reaction. For the electrodeposited Co–Mo, the nucleation is in good agreement with the instantaneous nucleation and three-dimensional (3D) diffusion-limited growth. Co–Mo thin films of an hcp structure have been obtained, and the electrodeposition parameters such as the applied potential have a great influence on the structure, morphology and magnetic properties.     

Synthesis of 3,4‐Disubstituted Quinolin‐2‐(1H)‐ones via Palladium‐Catalyzed Decarboxylative Arylation Reactions

The Pd‐catalyzed decarboxylative cross‐coupling reaction of 4‐substituted quinolin‐2(1H)‐one‐3‐carboxylic acids with (hetero)aryl halides is described. With palladium(II) bromide and triphenylarsine ligand as the catalyst system, a variety of 4‐substituted 3‐(hetero)aryl quinolin‐2(1 H)‐ones and related heterocycles, such as 4‐substituted 3‐arylcoumarins can be prepared in good to excellent yields.     

Discovery and biological activity of 6BrCaQ as an inhibitor of the Hsp90 protein folding machinery

Heat shock protein 90 (Hsp90) is a significant target in the development of rational cancer therapy, due to its role at the crossroads of multiple signaling pathways associated with cell proliferation and viability. Here, a novel series of Hsp90 inhibitors containing a quinolein‐2‐one scaffold was synthesized and evaluated in cell proliferation assays. Results from these structure–activity relationships studies enabled identification of the simplified 3‐aminoquinolein‐2‐one analogue 2 b (6BrCaQ), which manifests micromolar activity against a panel of cancer cell lines. The molecular signature of Hsp90 inhibition was assessed by depletion of standard known Hsp90 client proteins. Finally, processing and activation of caspases 7, 8, and 9, and the subsequent cleavage of PARP by 6BrCaQ, suggest stimulation of apoptosis through both extrinsic and intrinsic pathways.     

Purification and characterization of a new bacteriocin active against Campylobacter produced by Lactobacillus salivarius SMXD51

Strain SMXD51, isolated from chicken ceca and identified as Lactobacillus salivarius, produced a component that inhibits the growth of Gram-positive and Gram-negative bacteria and especially Campylobacter jejuni. The active peptide from the cell-free supernatant of Lb. salivarius SMXD51 was purified in three steps: (i) precipitation with 80% saturated ammonium sulfate, (ii) elution on a reversed phase SPE UPTI-CLEAN cartridge using different concentrations of acetonitrile, (iii) final purification by reversed phase HPLC on a C₁₈ column. The mode of action of this peptide of 5383.2 Da was identified as bactericidal, and its amino acid composition was established. This new bacteriocin SMXD51 appears potentially very useful to reduce Campylobacter in poultry prior to processing.     

Electron tomography study of isolated human centrioles

Centrioles are components of the centrosome, which is present in most eukaryotic cells (from protozoa to mammals). They organize the microtubule skeleton during interphase and the mitotic spindle during cell division. In ciliate cells, centrioles form basal bodies that are involved in cellular motility. Despite their important roles in biology, the detailed structure of centrioles remains obscure. This work contributes to a more complete model of centriole structure. The authors used electron tomography of isolated centrosomes from the human lymphoblast KE37 to explore the details of subdistal appendages and centriole lumen organization in mother centrioles. Their results reveal that each of the nine subdistal appendages is composed of two halves (20 nm diameter each) fused in a 40 nm tip that extends 100 nm from where it anchors to microtubules. The centriole lumen is filled at the distal domain by a 45 nm periodic stack of rings. Each ring has a 30 nm diameter, is 15 nm thick, and appears to be tilted at 53 degrees perpendicular to the centriole axis. The rings are anchored to microtubules by arms. Based on their results, the authors propose a model of the mother centriole distal structure.     

Pelvic pseudotumoral calcium pyrophosphate dihydrate deposition: an ultrastructural study

We analyzed large periarticular calcifications of the hips and pubis in a woman with diffuse primary chondrocalcinosis, symptomatic in the knees. Serial articular and periarticular biopsies were obtained during surgery for osteoporotic hip fracture. Histologic examination showed diffuse nonbirefringent clumps in red alizarin stained cartilage, capsula and tendon. Scanning electron microscopy with microanalysis indicated a calcium/phosphorus atomic ratio of about 1. Transmission electron microscopy, electron diffraction and Raman spectroscopy assessed calcium pyrophosphate dihydrate (CPPD) in cartilage, synovia, capsula, tendon and muscle. The cause of these hard to observe, bulky CPPD periarticular deposits, which resembled basic calcium phosphate on radiography, is still unclear.