Is PF-00835231 a Pan-SARS-CoV-2 Mpro Inhibitor? A Comparative Study

The COVID-19 outbreak continues to spread worldwide at a rapid rate. Currently, the absence of any effective antiviral treatment is the major concern for the global population. The reports of the occurrence of various point mutations within the important therapeutic target protein of SARS-CoV-2 has elevated the problem. The SARS-CoV-2 main protease (Mpro) is a major therapeutic target for new antiviral designs. In this study, the efficacy of PF-00835231 was investigated (a Mpro inhibitor under clinical trials) against the Mpro and their reported mutants. Various in silico approaches were used to investigate and compare the efficacy of PF-00835231 and five drugs previously documented to inhibit the Mpro. Our study shows that PF-00835231 is not only effective against the wild type but demonstrates a high affinity against the studied mutants as well.     

Physiological and Immunological Changes Associated with Oral Microbiota When Using a Thermoplastic Retainer

Background: The study examined the oral microbiota, physiological and immunological changes in patients using thermoplastic retainers during three months of use. Methods: The study included several steps. Firstly, 10 swabs were collected from the buccal and palatal surfaces of the teeth of the patients, approximately 2 mL of saliva was collected from the same patients and 2 mL of saliva was collected from 10 healthy people to measure the pH and secretory IgA level. This was followed by the isolation and identfication of the bacterial isolates in the patient samples. Then, isolate susceptibility toward chlorhexidine (CHX) and their adhesion ability to thermoplastic retainer surfaces was measured. In addition to that the study estimated the numbers of Lactobacillus and Streptooccus mutans colonies during three months and finally, a comparsion of pH acidity and IgA level between the patients and healthy people was performed. The results showed the predominant bacteria during the three months were Lactobacillus spp. and Streptococcus spp. followed by different rates of other bacteria. Raoultella ornithinolytica showed more resistance to CHX while Lactobacillus spp. showed more sensitivity. Streptococcus mutans colony levels were higher than Lactobacillus spp. colonies during the three months, also S. mutans had the highest value in adherence to retainer thermoplastic. Finally, pH acidity showed a highly significant difference (p ≤ 0.05) in the third month, like IgA levels (p ≤ 0.05). Conclusions: According to the results obtained from the current study, the researchers noted that the thermoplastic retainers helped change the oral cavity environment.     

Biosynthesis of Zinc Oxide Nanoparticles from Acacia nilotica (L.) Extract to Overcome Carbapenem-Resistant Klebsiella Pneumoniae

Recently, concerns have been raised globally about antimicrobial resistance, the prevalence of which has increased significantly. Carbapenem-resistant Klebsiella pneumoniae (KPC) is considered one of the most common resistant bacteria, which has spread to ICUs in Saudi Arabia. This study was established to investigate the antibacterial activity of biosynthesized zinc oxide nanoparticles (ZnO-NPs) against KPC in vitro and in vivo. In this study, we used the aqueous extract of Acacia nilotica (L.) fruits to mediate the synthesis of ZnO-NPs. The nanoparticles produced were characterized by UV-vis spectroscopy, zetasizer and zeta potential analyses, X-ray diffraction (XRD) spectroscopy, Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and transmission electron microscopy (TEM). The antimicrobial activity of ZnO-NPs against KPC was determined via the well diffusion method, and determining minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC), the results showed low MIC and MBC when compared with the MIC and MBC of Imipenem and Meropenem antibiotics. The results of in vitro analysis were supported by the results upon applying ZnO-NP ointment to promote wound closure of rats, which showed better wound healing than the results with imipenem ointment. The biosynthesized ZnO-NPs showed good potential for use against bacteria due to their small size, applicability, and low toxicity to human cells.     

Kinetic,isotherm, and mechanism investigations of the removal of nitrate and nitrite from water by the synthesized hydrotalcite Mg–Al

Research on Chemical Intermediates - The objective of this work is to test the effectiveness of hydrotalcite as an adsorbent for the retention of nitrate and nitrite ions and to study the influence...     

Numerical study of dielectrophoresis-modified inertial migration for overlapping sized cell separation

Circulating tumor cells (CTCs) have been proven to have significant prognostic, diagnostic, and clinical values in early-stage cancer detection and treatment. The efficient separation of CTCs from peripheral blood can ensure intact and viable CTCs and can, thus, give proper genetic characterization and drug innovation. In this study, continuous and high-throughput separation of MDA-231 CTCs from overlapping sized white blood cells (WBCs) is achieved by modifying inertial cell focusing with dielectrophoresis (DEP) in a single-stage microfluidic platform by numeric simulation. The DEP is enabled by embedding interdigitated electrodes with alternating field control on a serpentine microchannel to avoid creating two-stage separation. Rather than using the electrokinetic migration of cells which slows down the throughput, the system leverages the inertial microfluidic flow to achieve high-speed continuous separation. The cell migration and cell positioning characteristics are quantified through coupled physics analyses to evaluate the effects of the applied voltages and Reynolds numbers (Re) on the separation performance. The results indicate that the introduction of DEP successfully migrates WBCs away from CTCs and that separation of MDA-231 CTCs from similar sized WBCs at a high Re of 100 can be achieved with a low voltage of magnitude 4 ×10⁶ V/m. Additionally, the viability of MDA-231 CTCs is expected to be sustained after separation due to the short-term DEP exposure. The developed technique could be exploited to design active microchips for high-throughput separation of mixed cell beads despite their significant size overlap, using DEP-modified inertial focusing controlled simply by adjusting the applied external field.     

Magnetite nanoparticle mediated catalytic aquathermolysis of Omani heavy crude oil

The worldwide demand for energy continues to grow and the production of heavy crude is escalating due to shortage of conventional light crude. The transportation of heavy crude oil from the head-well to the refinery is a challenging task due to its high viscosity and low API gravity. Catalytic aquathermolysis is one of the most significant and cost-effective viscosity reduction techniques employed in the up gradation of the crude oil at elevated temperatures and hence to enhance oil extraction process. In this study, catalytic aquathermolysis of Omani heavy crude oil was performed using magnetite nanoparticles (NPs). The NPs were synthesised by reverse co-precipitation method using iron salts in alkaline medium. The synthesised NPs were characterized using Scanning Electron Microscopy (SEM), X-Ray Powder Diffraction (XRD), Energy Dispersive X- Ray analysis (EDX) and Fourier Transform Infrared Spectroscopy (FTIR). The XRD results exhibited a characteristic peak confirming the high purity of iron oxide nanoparticles. The FTIR spectral analysis designated two well-defined peaks corresponding to wave numbers of 500 ?cm^?1 and 630 ?cm^?1, endorses the presence of Fe–O. The catalytic aquathermolysis experiments were carried out in a Parr high temperature-high pressure batch reactor at different experimental conditions. The processing parameters in temperature range of 250 ?°C - 300 ?°C, 0.1% to 0.3% catalyst loading, water to oil ratio of 1:7 to 3:7 with 24–72 ?h of reaction time. The initial pressure in the reactor was maintained at 32 ?bars and the optimization was performed using the Taguchi method to maximize the level of heavy oil. An orthogonal array was employed to analyse the effects of mean response and mean signal-to-noise ratio (S/N) to upgrade the heavy oil. The regression analysis was used to establish a relationship between the viscosity and experimental parameters. The experimental outcomes indicates that the maximum reduction in viscosity occurred at a processing temperature of 300 ?°C, 1:7 ?W/O ratio, 0.1 ?wt% of catalyst concentration and 48 ?h of reaction time. Similarly, the optimum conditions for the reduction in API gravity were obtained at 280 ?°C temperature, 3:7 ?W/O ratio, 0.2 ?wt% of catalyst concentration and a reaction time of 24 ?h.     

Synthesis,characterization and antioxidant,antibacterial activity Zn2+, Cu2+, Ni2+ and Co2+, complexes of ligand [2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzo[d]imidazole]

New metal complexes of (Zn(II), Co(II), Ni(II) and Cu(II)) based on the ligand 2-(thiophen-2-yl)-1-(thiophen-2-ylmethyl)-1H-benzo[d]imidazole] were synthesized, whose structures were determined with the different spectroscopic techniques ¹H NMR,¹³C NMR, FT-IR, UV–Visible and by mass spectrometry. The thermal analysis was performed by TG-DTA. The antioxidant activity of the ligand and its complexes was evaluated by DPPH (2,2-diphenyl-1-picrylhydrazyl) method, in comparison with the synthetic antioxidant, ascorbic acid. The results obtained showed that the antioxidant activity of the ligand and its complexes is moderate and that the copper complex has a high activity that exceeds that of ascorbic acid. Antimicrobial activity of the ligand and its metal complexes was studied against two Gram-positive bacteria: Bacillus subtilis ILP1428B, Staphylococcus aureus CIP543154 and two Gram-negative bacteria: Pseudomonas aeruginosa ATCC27653, Escherichia coli CIP5412 (American Type Culture Collection)the activity data show that the metal complexes are more potent than the free ligand.     

Synthesis of attapulgite-MnO2 nanocomposite from manganese complex by ultrasound for hydrogen storage

The research included the synthesis of a new complex of manganese with 3,4,5-tri-methoxybenzoic acid in the presence of triethylamine as a base to which gives the complex with formula [Mn (TMB)₂].2H₂O. This complex was characterized by FTIR, CHN, magnetic susceptibility and thermal analysis. Furthermore, this complex was used as a novel precursor of manganese in preparing the attapulgite-MnO₂ nanocomposite by one-pot addition method using ultrasound. The resulting nanocomposite was characterized by X-ray diffraction and TEM and the results prove that this composite was found as nanochannel of the diameter 45 nm decorated with 26–41 nm of MnO₂ nanoparticles. The attapulgite-MnO₂ nanocomposite was used in the application of hydrogen storage, and the results proved that attapulgite-MnO₂ nanocomposite has the ability to store 3.55 wt% of hydrogen under a pressure of 90 bar and a temperature of 77 K. Furthermore, the measurement demonstrated that increasing the pressure increased the stored hydrogen, implying that the stored gas will be liberated by altering the pressure, implying that the storage will be of the physical kind.     

Improved general correlation for critical heat flux during upflow in uniformly heated vertical tubes

An improved version of the author's earlier correlation for CHF in vertical tubes is presented. It is compared with data that include 23 fluids (water, refrigerants, cryogens, chemicals, and liquid metals), tube diameters 0.315 to 37.5 mm, tube length 1.3 to 940 times diameter, mass flux 4 to 29051 kg/m²s, reduced pressures 0.0014 to 0.96, inlet quality −4 to +0.85, and critical quality −2.6 to +1. These data, from 62 independent sources, are also compared with Katto's general correlation and those of Bowring for water and Subbotin for helium. The present correlation shows much better agreement with data.     

A survey of experimental heat transfer data for nucleate pool boiling of liquid metals and a new correlation

The experimental data for heat transfer during nucleate pool boiling of saturated liquid metals on plain surfaces are surveyed and a new correlation is presented. The correlation is h = Cq^0.7p_r^m, where C and m are, respectively, 13.7 and 0.22 p_r < 0.001 and 6.9 and 0.12 for p_r > 0.001 (h is in W/m² K and q in W/m²). This correlation has been verified with data for K, Na, Cs, Li, and Hg from 17 sources over the reduced pressure (p_r) range of 4.3 × 10⁻⁶ to 1.8 × 10⁻². The correlation of Subbotin et al. was found unsatisfactory, but a modified correlation was developed that also gives good agreement with most of the data.