Synthesis, Characterization, Spectroscopy and Study of Antimicrobial Properties of Two New Substituted Trichloroaluminate（Ⅲ） Complexes [AlCl3X]- （X = SCN-, CN-）

The synthesis and characterization of two new aluminate(Ⅲ) complexes with general formula K[AlCl3X] are reported. These compounds derived from aluminate trichloride and related salts. Potassium trichlorothiocyanoaluminate, PCTA, and potassium trichlorocyanatoalu-minate, PCCA, are two new ionic aluminate complexes. They can be easily synthesized in a nearly quantitative yield by using the direct reaction of AlCl3 and KX. The complexes were characterized by physico-chemical and spectroscopic methods. Theoretical calculations have been used for the extraction of structural and spectroscopic data of these new synthesized complexes. The antibacterial activities of such compounds were studied against the Staphylococcus aureus, Escherichia coli, Staphylococcus Epidermidis, Estreptococo B and Shigella.     

Determination of the Heat Transfer Coefficient of Metal Oxide Based Water Nanofluids in a Laminar Flow Regime Using an Adaptive Neuro-Fuzzy Inference System

In order to enhance the thermal properties of turbine oil (TO), three different nanoparticles (CuO, Al₂O₃, and TiO₂) are loaded into the TO. To measure the thermal performance of nanoparticle-based TO nanofluids at laminar flow and under constant heat flux boundary conditions, an experimental setup was applied. The obtained data clearly demonstrate the positive effect of all nanoparticles on the heat transfer rate of TO. As the most important factor, the heat transfer coefficient of the abovementioned two-phase systems is increased upon increasing both the volume concentration and the flow rate. An adaptive neuro-fuzzy inference system (ANFIS) is applied for modeling the effect of critical parameters on the heat transfer coefficient of nanoparticle-TO based nanofluids numerically. The results are compared with experimental ones for training and test data. The results suggest that the developed model is valid enough and promising for predicting the extant of the heat transfer coefficient. R² and MSE values for all data were 0.990208751 and 108.1150734, respectively. Based on the results, it is obvious that our proposed modeling by ANFIS is efficient and valid, which can be expanded for more general states.     

Study of triplet kinetic of thermal decomposition reaction and sensitivity to impact and electrostatic discharge of HMX polymorphs

Journal of Thermal Analysis and Calorimetry - The polymorphs of HMX explosive show the different sensitivities to heat, friction, impact, shock, electrostatic charge, etc. Knowledge and...     

99mTc-radiolabeled imidazo[2,1-b]benzothiazole derivatives as potential radiotracers for glioblastoma

This study presents [^99mTc]BPTG-1 and [^99mTc]BPTG-2 for glioblastoma imaging. In vitro cellular uptakes of these radiotracers were examined in SKOV-3, MCF-7, U87-MG, HT-29, and A549 cell lines. U87-MG cell line displayed the highest radiotracers uptakes. Biodistribution study in U87-MG tumor bearing mice revealed higher uptake of radiotracers in tumor than muscle and brain. Liver, intestine, and kidneys displayed the highest radioactivity uptakes. The main route of radiotracers elimination was hepatobiliary. Due to the brain uptake of these radiotracers, they are promising radiotracers for future studies in the diagnosis of glioblastoma.

     

Virtual Screening of Artemisia annua Phytochemicals as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a human coronaviruses that emerged in China at Wuhan city, Hubei province during December 2019. Subsequently, SARS-CoV-2 has spread worldwide and caused millions of deaths around the globe. Several compounds and vaccines have been proposed to tackle this crisis. Novel recommended in silico approaches have been commonly used to screen for specific SARS-CoV-2 inhibitors of different types. Herein, the phytochemicals of Pakistani medicinal plants (especially Artemisia annua) were virtually screened to identify potential inhibitors of the SARS-CoV-2 main protease enzyme. The X-ray crystal structure of the main protease of SARS-CoV-2 with an N3 inhibitor was obtained from the protein data bank while A. annua phytochemicals were retrieved from different drug databases. The docking technique was carried out to assess the binding efficacy of the retrieved phytochemicals; the docking results revealed that several phytochemicals have potential to inhibit the SARS-CoV-2 main protease enzyme. Among the total docked compounds, the top-10 docked complexes were considered for further study and evaluated for their physiochemical and pharmacokinetic properties. The top-3 docked complexes with the best binding energies were as follows: the top-1 docked complex with a −7 kcal/mol binding energy score, the top-2 docked complex with a −6.9 kcal/mol binding energy score, and the top-3 docked complex with a −6.8 kcal/mol binding energy score. These complexes were subjected to a molecular dynamic simulation analysis for further validation to check the dynamic behavior of the selected top-complexes. During the whole simulation time, no major changes were observed in the docked complexes, which indicated complex stability. Additionally, the free binding energies for the selected docked complexes were also estimated via the MM-GB/PBSA approach, and the results revealed that the total delta energies of MMGBSA were −24.23 kcal/mol, −26.38 kcal/mol, and −25 kcal/mol for top-1, top-2, and top-3, respectively. MMPBSA calculated the delta total energy as −17.23 kcal/mol (top-1 complex), −24.75 kcal/mol (top-2 complex), and −24.86 kcal/mol (top-3 complex). This study explored in silico screened phytochemicals against the main protease of the SARS-CoV-2 virus; however, the findings require an experimentally based study to further validate the obtained results.     

Molecular Genomic Study of Inhibin Molecule Production through Granulosa Cell Gene Expression in Inhibin-Deficient Mice

Inhibin is a molecule that belongs to peptide hormones and is excreted through pituitary gonadotropins stimulation action on the granulosa cells of the ovaries. However, the differential regulation of inhibin and follicle-stimulating hormone (FSH) on granulosa cell tumor growth in mice inhibin-deficient females is not yet well understood. The objective of this study was to evaluate the role of inhibin and FSH on the granulosa cells of ovarian follicles at the premature antral stage. This study stimulated immature wild-type (WT) and Inhibin-α knockout (Inha−/−) female mice with human chorionic gonadotropin (hCG) and examined hCG-induced gene expression changes in granulosa cells. Also, screening of differentially expressed genes (DEGs) was performed in the two groups under study. In addition, related modules to external traits and key gene drivers were determined through Weighted Gene Co-Expression Network Analysis (WGCNA) algorithm. The results identified a number of 1074 and 931 DEGs and 343 overlapping DEGs (ODEGs) were shared in the two groups. Some 341 ODEGs had high relevance and consistent expression direction, with a significant correlation coefficient (r² = 0.9145). Additionally, the gene co-expression network of selected 153 genes showed 122 nodes enriched to 21 GO biological processes (BP) and reproduction and 3 genes related to genomic pathways. By using principal component analysis (PCA), the 14 genes in the regulatory network were fixed and the cumulative proportion of fitted top three principal components was 94.64%. In conclusion, this study revealed the novelty of using ODEGs for investigating the inhibin and FSH hormone pathways that might open the way toward gene therapy for granulosa cell tumors. Also, these genes could be used as biomarkers for tracking the changes in inhibin and FSH hormone from the changes in the nutrition pattern.     

The stability of limit cycles in nonlinear systems

In this paper, a necessary condition is first presented for the existence of limit cycles in nonlinear systems, then four theorems are presented for the stability, instability, and semistabilities of limit cycles in second order nonlinear systems. Necessary and sufficient conditions are given in terms of the signs of first and second derivatives of a continuously differentiable positive function at the vicinity of the limit cycle. Two examples considering nonlinear systems with familiar limit cycles are presented to illustrate the theorems.     

Long-Life Lead-Carbon Batteries for Stationary Energy Storage Applications

Owing to the mature technology, natural abundance of raw materials, high recycling efficiency, cost-effectiveness, and high safety of lead-acid batteries (LABs) have received much more attention from large to medium energy storage systems for many years. Lead carbon batteries (LCBs) offer exceptional performance at the high-rate partial state of charge (HRPSoC) and higher charge acceptance than LAB, making them promising for hybrid electric vehicles and stationary energy storage applications. Despite that, adding carbon to the negative active electrode considerably enhances the electrochemical performance. However, carbon brings some adverse effects, such as the severe hydrogen evolution reaction (HER) in the NAM due to the low overpotential of carbon material, promoting severe water loss in LCBs. From a practical application point of view, the irreversible sulfation of the negative active material (NAM) and extreme shedding and softening of the positive active material (PAM) are the main obstacles for next-generation LCBs. Recently, a lead-carbon composite additive delayed the parasitic hydrogen evolution and eliminated the sulfation problem, ensuring a long life of LCBs for practical aspects. This comprehensive review outlines a brief developmental historical background of LAB, its shifting towards LCB, the failure mode of LAB, and possible potential solutions to tackle the failure problems. The detailed LCB′s development towards long life was discussed in light of the reported literature to guide the researcher to date progress. More emphasis was directed toward the new applications of LCBs for stationary energy storage applications. Finally, state-of-the-art progress and further research gaps were pointed out for future work in this exciting era.