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.     

Impact of hydroquinone on thermal and electrical properties of plasticized [poly(vinyl alcohol)]0.7(LiBr)0.3(H2SO4) solid acid membrane

A novel multi‐component system containing poly(vinyl alcohol), lithium bromide, sulfuric acid, ethylene carbonate and hydroquinone was prepared using a solution‐casting technique. The presence of hydroquinone as a reducing agent in the inorganic–organic membrane structure thus produced was thought to lead to enhanced thermal stability of the membrane. The activation energy for the thermal decomposition of the product samples increased with increasing hydroquinone doping. The ionic conductivities of the films were determined from AC impedance measurements in the temperature range 300–373 K. The maximum conductivity was found to be 1.75 × 10^?3 S cm^?1 for a film doped with 4 wt% hydroquinone. The results give some insight into the potential utility of the membrane as a proton‐conducting solid polymer electrolyte. Copyright © 2011 Society of Chemical Industry     

Simultaneous Spectrophotometric Determination of 2-Thiouracil and 2-Mercaptobenzimidazole in Animal Tissue Using Multivariate Calibration Methods: Concerns and Rapid Methods for Detection

ABSTRACT: Two multivariate calibration methods, partial least squares (PLS) and principal component regression (PCR), were applied to the spectrophotometric simultaneous determination of 2-mercaptobenzimidazole (MB) and 2-thiouracil (TU). A genetic algorithm (GA) using partial least squares was successfully utilized as a variable selection method. The concentration model was based on the absorption spectra in the range of 200 to 350 nm for 25 different mixtures of MB and TU. The calibration curve was linear across the concentration range of 1 to 10 μg mL⁻¹ and 1.5 to 15 μg mL⁻¹ for MB and TU, respectively. The values of the root mean squares error of prediction (RMSEP) were 0.3984, 0.1066, and 0.0713 for MB and 0.2010, 0.1667, and 0.1115 for TU, which were obtained using PCR, PLS, and GA-PLS, respectively. Finally, the practical applicability of the GA-PLS method was effectively evaluated by the concurrent detection of both analytes in animal tissues. It should also be mentioned that the proposed method is a simple and rapid way that requires no preliminary separation steps and can be used easily for the analysis of these compounds, especially in quality control laboratories.     

Investigations on the electrical and structural properties of PVA doped with (NH4)2SO4

Solid polymer electrolytes based on poly(vinyl alcohol) (PVA) complexed with ammonium sulfate (NH₄)₂SO₄ at different weight percent ratios were prepared using solution cast technique. The structural properties of these electrolyte films were examined by X‐ray diffraction (XRD) studies. The XRD data revealed that the amorphous domains of PVA polymer matrix increased with the increase of ammonium sulfate added up to 5 wt %, after which the degree of crystallinity increases. The complexation of the salt with the polymer was confirmed by Fourier transform infrared (FTIR) spectroscopy. Electrical conductivity was measured in the temperature range of 303–373 K. The conductivity was found to obey Arrhenius formula. The dielectric permittivity ε′ was studied as function of temperature and frequency, respectively.The data showed increasing in ε′ values with the increase in temperature while decreased with increase in frequency for polymer electrolyte system up to 10% of ammonium sulfate added. For values of addition greater than 10%, ε′ is independent of both temperature and frequency. The ac conductivity is found to obey the power relation. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2010     

Prediction of COVID-19 Confirmed Cases Using Gradient Boosting Regression Method

The fast spread of coronavirus disease (COVID-19) caused by SARSCoV-2 has become a pandemic and a serious threat to the world. As of May 30, 2020, this disease had infected more than 6 million people globally, with hundreds of thousands of deaths. Therefore, there is an urgent need to predict confirmed cases so as to analyze the impact of COVID-19 and practice readiness in healthcare systems. This study uses gradient boosting regression (GBR) to build a trained model to predict the daily total confirmed cases of COVID-19. The GBR method can minimize the loss function of the training process and create a single strong learner from weak learners. Experiments are conducted on a dataset of daily confirmed COVID-19 cases from January 22, 2020, to May 30, 2020. The results are evaluated on a set of evaluation performance measures using 10-fold cross-validation to demonstrate the effectiveness of the GBR method. The results reveal that the GBR model achieves 0.00686 root mean square error, the lowest among several comparative models.     

Electrochemical oxidation by square-wave potential pulses in the imitation of oxidative drug metabolism

Electrochemistry combined with mass spectrometry (EC-MS) is an emerging analytical technique in the imitation of oxidative drug metabolism at the early stages of new drug development. Here, we present the benefits of electrochemical oxidation by square-wave potential pulses for the oxidation of lidocaine, a test drug compound, on a platinum electrode. Lidocaine was oxidized at constant potential and by square-wave potential pulses with different cycle times, and the reaction products were analyzed by liquid chromatography-mass spectrometry [LC-MS(/MS)]. Application of constant potentials of up to +5.0 V resulted in relatively low yields of N-dealkylation and 4-hydroxylation products, while oxidation by square-wave potential pulses generated up to 50 times more of the 4-hydroxylation product at cycle times between 0.2 and 12 s (estimated yield of 10%). The highest yield of the N-dealkylation product was obtained at cycle times shorter than 0.2 s. Tuning of the cycle time is thus an important parameter to modulate the selectivity of electrochemical oxidation reactions. The N-oxidation product was only obtained by electrochemical oxidation under air atmosphere due to reaction with electrogenerated hydrogen peroxide. Square-wave potential pulses may also be applicable to modulate the selectivity of electrochemical reactions with other drug compounds in order to generate oxidation products with greater selectivity and higher yield based on the optimization of cycle times and potentials. This considerably widens the scope of direct electrochemistry-based oxidation reactions for the imitation of in vivo oxidative drug metabolism.     

The role of some compounds on extraction of chromium(VI) by amine extractants

The extraction of hexavalent chromium, Cr(VI), from hydrochloric acid aqueous solution using Aliquat 336 and Alamine 336 extractants was performed under different experimental conditions. The data clarify that one molecule of amine extractants shares with approximately one molecule of HCl to extract two molecules of Cr(VI) from 1M HCl aqueous solutions. The extraction is an exothermic process and possesses enthalpy change values of -41.02 and -28.08 kJ mol(-1) for the extraction by Aliquat 336 and Alamine 336, respectively. The presence of potassium chloride greatly increases the extraction of Cr(VI) by amine extractants while the addition of some phenolic compounds such as phenol, dichlorophenol, o-nitrophenol and beta-naphthol decreases this extraction under the same experimental conditions.     

Segmented OTA Platform Over ICN Vehicular Networks

Mobile Networks and Applications - The Internet Protocol (IP) architecture could not fully satisfy the Vehicular Ad-hoc Networks (VANETs) needed efficiency, due to their dynamic topology and high...     

Dielectric properties of irradiated polymer/multiwalled carbon nanotube and its amino functionalized form

The polymer/multiwalled carbon nanotube [poly(vinyl alcohol) (PVA)/carboxyethyl acrylate (CEA)]‐multiwalled carbon nanotube (MWCNT) and its amino functionalized (PVA/CEA)‐MWCNT‐NH₂ nanocomposite samples were successfully synthesized by the chemical method in the form of films. The samples were irradiated with gamma‐ray doses of 50 and 100 kGy and with ion beam fluence of 2.5 × 10¹⁸ and 3.75 × 10¹⁸ ions cm^?2. The prepared nanocomposite samples were characterized using X‐ray diffraction and thermogravimetric analysis. The X‐ray diffraction and thermogravimetric analysis confirm the existence of the chemical crosslinking occurred in the polymer compositions. The AC electrical conductivity, electrical modulus, dielectric constant, and dielectric loss in the frequency range 10²–10⁶ Hz are measured at room temperature. The electrical conductivity is increased with MWCNT doping, gamma‐irradiation, and by ion beam irradiation. A comprehensive analysis of the results revealed that dielectric properties are improved due to the induced physicochemical changes and conductive networks induced by ion beam irradiation. The behavioral effect of these embedded nanoparticles in a PVA matrix on the microstructural, dielectric, and electric properties is analyzed for possible device applications. © 2018 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2018 , 135, 46647.     

Synthesis of Polystyrene/Hydrophobic SiO2 Composite Particles via Oil‐in‐Water Pickering Emulsion Polymerization

The aim of this work is to present a facile Pickering emulsion polymerization method for the synthesis of submicron polystyrene/SiO₂ core/shell composite particles. The commercial hydrophobic SiO₂ nanoparticles were used as stabilizing agent for creating a stable oil‐in‐water emulsion. Although the adsorption of hydrophobic SiO₂ nanoparticles in the emulsion system was unfavorable in terms of thermodynamics, by ultrasound treatment, self‐assembly of hydrophobic SiO₂ nanoparticles effectively stabilized oil‐in‐water Pickering emulsions during polymerization. Using 3 wt.% SiO₂ nanoparticles (based on styrene monomer) and 1:10 volume ratio of styrene monomer:water, the composite particles having average size of 790 nm and relatively narrow particles distribution were produced. With decreasing the volume ratio, smaller composite particles were created. Results from scanning electron microscope revealed that SiO₂ nanoparticles were located exclusively at the surface of the polystyrene latex particles. The SiO₂ content, determined by thermogravimetric analysis, was 12.6 wt.% in the composite particles. The route reported here may be used for the preparation of other composite nanostructures. POLYM. ENG. SCI., 59:E195–E199, 2019. © 2018 Society of Plastics Engineers