A Multistage In Silico Study of Natural Potential Inhibitors Targeting SARS-CoV-2 Main Protease

Among a group of 310 natural antiviral natural metabolites, our team identified three compounds as the most potent natural inhibitors against the SARS-CoV-2 main protease (PDB ID: 5R84), M^pro. The identified compounds are sattazolin and caprolactin A and B. A validated multistage in silico study was conducted using several techniques. First, the molecular structures of the selected metabolites were compared with that of GWS, the co-crystallized ligand of M^pro, in a structural similarity study. The aim of this study was to determine the thirty most similar metabolites (10%) that may bind to the M^pro similar to GWS. Then, molecular docking against M^pro and pharmacophore studies led to the choice of five metabolites that exhibited good binding modes against the M^pro and good fit values against the generated pharmacophore model. Among them, three metabolites were chosen according to ADMET studies. The most promising M^pro inhibitor was determined by toxicity and DFT studies to be caprolactin A (292). Finally, molecular dynamics (MD) simulation studies were performed for caprolactin A to confirm the obtained results and understand the thermodynamic characteristics of the binding. It is hoped that the accomplished results could represent a positive step in the battle against COVID-19 through further in vitro and in vivo studies on the selected compounds.     

Precipitation Behavior of Modified as Cast High Nitrogen Super Hard High‐Speed Tool Steel

The properties of high‐speed tool steels can be improved by modifying their chemical composition or the technology of production. Nitrogen alloying is an attractive technology to enhance the mechanical and physical properties of tool steels. In this work, modified super hard high‐speed tool steel was produced through nitrogen alloying and decreasing the level of cobalt content in investigated steels. This work aims to study the effect of nitrogen as alloying element on carbides and carbo‐nitrides precipitates type, shape, and size for investigated steels. From the results obtained from Thermo‐Calc, it was concluded that nitrogen alloying produced large amount of stable austenite, also eutectic carbides precipitates (M₆C and M₇C₃) were stable at room temperature. Transmission electron microscope (TEM) images for traditional grade showed that the as cast structure contains beside the carbides network other single carbides precipitates. While on the other hand the selected area diffraction pattern (SADP) images of nitrogen alloyed grade shows fine carbides and carbo‐nitrides precipitates with more amount of retained austenite in the ferrite matrix, they showed also the presence of the eutectic precipitates as well as the dislocations.     

Compressibility factor model of sweet,sour, and condensate gases using genetic programming

Gas compressibility factor (z-factor) is necessary in most petroleum engineering calculations. The most common sources of z-factor values are experimental measurements, equations of state (EOS) and empirical correlations. There are more than twenty correlations available with two variables for calculating the z-factor from fitting Standing–Katz chart values in an EOS or just through fitting techniques. However, these correlations are too complex, which require initial value and longer computations, and have significant error. This work presents a new model for estimating z-factors of sweet gases, sour gases and gas condensates using genetic programming (GP). The z-factor model was developed using pseudo-reduced pressure, and pseudo-reduced temperature. Moreover, two new models of pseudo-critical pressure and temperature were built as a function of the gas composition (mol percent of C₁–C₇₊, H₂S, CO₂, and N₂) and the specific gravity of the C₇₊. The developed new GP-based model yields a more accurate prediction of gas z-factor compared to the commonly used correlations and EOS's.     

The influence of low- and high-linear energy transfers on some physical properties of poly(methyl-methacrylate) samples

Clear poly(methyl-methacrylate)—PMMA—dosimeter is widely used in food irradiations. Positron annihilation lifetime spectroscopy (PALS) is one of the unique tools used for studying free-volumes and open-volume type defects in solid media. The Vicker's microhardness measurements offer a simple and nondestructive tool for investigating the mechanical behavior of polymer materials. PALS as well as microhardness measurements were carried out for PMMA samples, irradiated with low- and high-linear energy transfers (LET). The low-LET irradiations were provided at lethal doses of gamma radiations for vegetative bacteria. Such irradiations showed a chain scission in the PMMA samples. High-LET irradiations showed behavior different from the low-LET ones. The observed behavior depends on the alpha particle fluence. The microhardness testing was carried out for virgin and irradiated PMMA samples at high-LET. A negative correlation was found between PALS measurements and microhardness results. The optical characteristics and structural studies for the virgin and irradiated PMMA samples were in agreement with the PALS and microhardness measurements. © 2012 Wiley Periodicals, Inc. J Appl Polym Sci, 2012     

Treatment and restoration of used Mineral-Oil-Based hydraulic fluids from different machines. Part 1: Dewatering,filtration and effect of viscosity modifier

In this work, characterization and treatment of used hydraulic oil samples were performed in three steps. In the first step, the physical and the chemical properties of fresh and used hydraulic mineral oil samples from various centrifugal casting and pipe drawing machines were investigated according to ASTM D 6158. Results show that water content, solid particles count and depletion of additives have considerably affected most of the oil properties. Used oil samples failed in the appearance, thermal stability, oxidation stability, foaming tendency, water content and particles count.

In the second step, a simple methodology for dewatering and filtration was adopted. This methodology involved settling, followed by dry-air bubbling for oil dehydration and finally vacuum filtration. Such process successfully removed considerable portion of solid particles and water in used oil samples. Appearance, pour point, water content, particles count, and acid number were restored to the allowable limits. While water separability, oxidation stability, thermal stability and foaming tendency still failed the limits after treatment. It is obvious that additives will be needed to restore the latter properties.

In the third step, viscosity modifier additive was added to the oil samples to enhance viscous properties. A linear increase in kinematic viscosity was witnessed at 100°C, while at 40°C, an initial linear increase at low viscosities was followed by lower slopes at higher viscosities.     

Quantitative T 2 * assessment of acute and chronic myocardial ischemia/reperfusion injury in mice

Object

Imaging of myocardial infarct composition is essential to assess efficacy of emerging therapeutics. T ₂ ^* mapping has the potential to image myocardial hemorrhage and fibrosis by virtue of its short T ₂ ^* . We aimed to quantify T ₂ ^* in acute and chronic myocardial ischemia/reperfusion (I/R) injury in mice.

Materials and methods

I/R-injury was induced in C57BL/6 mice (n?=?9). Sham-operated mice (n?=?8) served as controls. MRI was performed at baseline, and 1, 7 and 28?days after surgery. MRI at 9.4?T consisted of Cine, T ₂ ^* mapping and late-gadolinium-enhancement (LGE). Mice (n?=?6) were histologically assessed for hemorrhage and collagen in the fibrotic scar.

Results

Baseline T ₂ ^* values were 17.1?±?2.0?ms. At day 1, LGE displayed a homogeneous infarct enhancement. T ₂ ^* in infarct (12.0?±?1.1?ms) and remote myocardium (13.9?±?0.8?ms) was lower than at baseline. On days 7 and 28, LGE was heterogeneous. T ₂ ^* in the infarct decreased to 7.9?±?0.7 and 6.4?±?0.7?ms, whereas T ₂ ^* values in the remote myocardium were 14.2?±?1.1 and 15.6?±?1.0?ms. Histology revealed deposition of iron and collagen in parallel with decreased T ₂ ^* .

Conclusion

T ₂ ^* values are dynamic during infarct development and decrease significantly during scar maturation. In the acute phase, T ₂ ^* values in infarcted myocardium differ significantly from those in the chronic phase. T ₂ ^* mapping was able to confirm the presence of a chronic infarction in cases where LGE was inconclusive. Hence, T ₂ ^* may be used to discriminate between acute and chronic infarctions.     

Structure effect of some amine derivatives on corrosion inhibition efficiency for carbon steel in acidic media using electrochemical and Quantum Theory Methods

The structure effect on corrosion inhibition of two amines and their derivatives is the main object of this article. The first amine was 1,8-diaminooctane and its ethoxylated (50 e.o.) 1,8-diaminooctane and propoxylated (50 p.o.) 1,8-diaminooctane. The second amine is the tetraethylenepentamine and its ethoxylated (50 e.o.) and propoxylated (50 p.o.) derivatives. The investigations were carried out by open circuit potential, potentiodynamic polarization, electrochemical impedance, quantum calculations and SEM measurements. The data obtained for the first amine showed the minimum inhibition efficiency (65.5%), meanwhile the maximum inhibition efficiency was 78.9% for its propoxylated derivative. On the other hand the maximium inhibition efficiency was 91% for the second propoxylated amine. The electronic properties; HOMO and LUMO energy levels, energy gap, dipole moment, polarizability, log P, total energy, charge densities, area/molecule and hydration energy have been calculated. The inhibition efficiency was calculated theoretically using the electronic parameters. From the obtained results, there is a significant difference between the inhibition efficiency of the electronic and the inhibition efficiency experimentally. The results were discussed on the light of the chemical structure of the used inhibitors. In general, the inhibition efficiency is affected by the shape and structure of the molecule.     

Seismic qualification of motor operated valves—alternate approach

This paper presents a potential alternate method for determining operating capacity of motor-operated valves subjected to seismic and other applicable loadings. As a result of programs at nuclear facilities to ensure the operational capability of MOVs (under NRC GL89-10), extensive analytical focus to develop the structural capability of valves has ensued. In the past, seismic qualification of valves typically addressed the strength of the topwork structure to resist inertial loading from excitation of the large valve actuator mass. These evaluations paid little or no consideration to the loading resulting from valve closing forces. The focus of the recent efforts is to develop the maximum operational capability of the valve, in terms of thrust, with consideration of seismic and other services loading as applicable. The alternate method outlined in this paper presents a series of thrust capacity curves, with reduction factors for seismic loading which can be applied and developed to determine safe thrust loadings without performing extensive analytical effort. A similar approach was put forward by the SQUG GIP approach to MOVs to ensure the safe operation of valves based on past earthquake experience. However, the GIP approach cannot be used to determine safe operational loads and thus has limited use in the necessary analysis required for GL89-10 programs at nuclear facilities.