Simple preparation of novel photochromic polyvinyl alcohol/carboxymethyl cellulose security barcode incorporated with lanthanide-doped aluminate for anticounterfeiting applications.

Forgery and low-quality products pose a danger to society. Therefore, there are increasing demands for the production of easy-to-recognize and difficult-to-copy anticounterfeiting materials. Products with smart photochromic and fluorescence properties can change colour and emission spectra responding to a light source. In this context, we devised a straightforward preparation of a luminescent polyvinyl alcohol/carboxymethyl cellulose (PVA/CMC) nanocomposite to function as a transparent labelling film. The lanthanide-doped aluminate (LdA) was prepared in the nanoparticle form to indicate diameters of 35-115 nm. Different ratios of the LdA were physically dispersed in the PVA/CMC nanocomposite label film to provide photochromic, ultraviolet protection, antimicrobial activity, and hydrophobic properties. Fluorescence peaks were detected at 365 and 519 nm to indicate a colour change to green. As a result of increasing the phosphor ratio, improved superhydrophobic activity was achieved as the contact angle was increased from 126.1° to 146.0° without affecting the film's original physical and mechanical properties. Both ultraviolet (UV) light protection and antibacterial activity were also investigated. The films showed a quick and reversible photochromic response without fatigue. The current strategy reported the development of a photochromic smart label that is transparent, cost effective, and flexible. As a result, numerous anticounterfeiting products can benefit from the current label for a better market. LdA-loaded PVA/CMC films demonstrated antibacterial activity between poor, good, very good, and outstanding as the percentage of LdA in the film matrix increased. The current film can be applied as a transparent photochromic security barcode for anticounterfeiting applications and smart packaging.

Conducting the RBD of SARS-CoV-2 Omicron Variant with Phytoconstituents from Euphorbia dendroides to Repudiate the Binding of Spike Glycoprotein Using Computational Molecular Search and Simulation Approach.

(1) Background: Natural constituents are still a preferred route for counteracting the outbreak of COVID-19. Essentially, flavonoids have been found to be among the most promising molecules identified as coronavirus inhibitors. Recently, a new SARS-CoV-2 B.1.1.529 variant has spread in many countries, which has raised awareness of the role of natural constituents in attempts to contribute to therapeutic protocols. (2) Methods: Using various chromatographic techniques, triterpenes (1-7), phenolics (8-11), and flavonoids (12-17) were isolated from Euphorbia dendroides and computationally screened against the receptor-binding domain (RBD) of the SARS-CoV-2 Omicron variant. As a first step, molecular docking calculations were performed for all investigated compounds. Promising compounds were subjected to molecular dynamics simulations (MD) for 200 ns, in addition to molecular mechanics Poisson-Boltzmann surface area calculations (MM/PBSA) to determine binding energy. (3) Results: MM/PBSA binding energy calculations showed that compound 14 (quercetin-3-O-ß-D-glucuronopyranoside) and compound 15 (quercetin-3-O-glucuronide 6″-O-methyl ester) exhibited strong inhibition of Omicron, with ΔGbinding of -41.0 and -32.4 kcal/mol, respectively. Finally, drug likeness evaluations based on Lipinski's rule of five also showed that the discovered compounds exhibited good oral bioavailability. (4) Conclusions: It is foreseeable that these results provide a novel intellectual contribution in light of the decreasing prevalence of SARS-CoV-2 B.1.1.529 and could be a good addition to the therapeutic protocol.

Computational screening of natural products to identify potential inhibitors for human neuropilin-1 (NRP1) receptor to abrogate the binding of SARS-CoV-2 and host cell.

Recently, a new variant B.1.1.529 or Omicron variant and its sub-variants (BA2.75, BA.5) of SARS-CoV-2 (Severe acute respiratory virus 2) have been reported with a larger number of mutations in the spike protein and particularly in the RBD (receptor-binding domain). The omicron (B.1.1.529) variant has aggravated the pandemic situation further and needs more analysis for therapeutic development. Keeping in view the urgency of the required data, the current study used molecular modeling and simulation-based methods to target the NRP1 (Neuropilin 1) protein to halt the entry into the host cell. Employing a molecular screening approach to screen the North-East African natural compounds database (NEANCDB) revealed Subereamine B with a docking score of -8.44 kcal/mol, Zinolol with the docking score of -8.05 while Subereamine A with a docking score of -7.88 kcal/mol as the best hits against NRP1. Molecular simulation-based further validation revealed stable dynamics, good structural packing, and dynamic residues flexibility index. Moreover, hydrogen bonding fraction analysis demonstrated the interactions remained sustained during the simulation. Furthermore, the total binding free energy for Subereamine B was -44.24 ±0.91 kcal/mol, for Zinolol -34.32 ±0.40 kcal/mol while for Subereamine A the TBE was calculated to be -41.78 ± 0.36 kcal/mol respectively. This shows that the two arginine-based alkaloids, i.e. Subereamine B and Subereamine A could inhibit the NRP1 more strongly than Zinolol. In conclusion, this study provides a basis for the development of novel drugs against SARS-CoV-2.Communicated by Ramaswamy H. Sarma.

Preparation of carboxymethyl cellulose/polyvinyl alcohol wound dressing composite immobilized with anthocyanin extract for colorimetric monitoring of wound healing and prevention of wound infection.

Novel aerogel-like wound dressing able to sense the healing progress was developed. Anthocyanins (Ac) have been reported as a significant pH-sensory extract with various biological activities. Herein, anthocyanins were extracted from red-cabbage (Brassica oleracea L. Var. capitata). The anthocyanin probe was integrated as a water-soluble direct dye at various concentrations into carboxymethyl cellulose/polyvinyl alcohol composite in the presence of potassium aluminum sulfate mordant. The generated composites were then freeze-dried to provide the corresponding aerogel-like smart wound dressing to function as an antibacterial and biochromic bulk presenting a comfort dressing biosensor to monitor the progress of a wound healing. Reducing the pH value of a wound mimicking fluid resulted in a hypsochromic shift from 592 to 446 nm. The halochromic activity of anthocyanin showed colorimetric changes from purple to pink. The colorimetric measurements of the prepared anthocyanin-containing aerogel-like diagnostic assay were explored by CIE Lab coordinates and UV-Vis absorption spectra. The effects of the anthocyanin content on the morphology, stiffness, air-permeability, and mechanical behavior of the aerogel-like wound dress were explored by various analytical methods. Both cytotoxicity and antibacterial activity of were investigated.

Multifunctional Lipophobic Polymer Dots from Cyclodextrin: Antimicrobial/Anticancer Laborers and Silver Ions Chemo-Sensor.

ß-Cyclodextrin (CD) is currently exploited for the implantation of lipophobic polymer dots (PDs) for antimicrobial and anticancer laborers. Moreover, the PDs were investigated to act as a chemo-sensor for metal detection. The data revealed that under basic conditions, photoluminescent PDs (5.1 nm) were successively clustered with a controllable size at 190 °C, whereas under acidic conditions, smaller-sized non-photoluminescent carbon nanoparticles (2.9 nm) were obtained. The fluorescence intensity of synthesized PDs under basic conditions was affected by pH, and such an intensity was significantly higher compared to that prepared under acidic conditions. The PDs were exploited as florescent detectors in estimation of Ag+ ions in aquatic streams. Treatment of Ag+ ion colloids with PDs resulted in fluorescence quenching attributing to the production of AgNPs that approved by spectral studies. The cell viability percent was estimated for Escherichia coli, Staphylococcus aureus, and Candida albicans after incubation with PDs implanted under basic conditions for 24 h. The cell mortality percent was estimated for breast cancer (MCF-7) after incubation with different concentrations of PDs that were implanted under acidic versus basic conditions to show that treatment of the tested cells with 1000 µg/mL PDs prepared under basic (IC50 232.5 µg/mL) and acidic (IC50 88.6 µg/mL) conditions resulted in cell mortality percentages of 70 and 90%, respectively.

Immunoinformatics and Biophysics Approaches to Design a Novel Multi-Epitopes Vaccine Design against Staphylococcus auricularis.

Due to the misuse of antibiotics in our daily lives, antimicrobial resistance (AMR) has become a major health problem. Penicillin, the first antibiotic, was used in the 1930s and led to the emergence of AMR. Due to alterations in the microbe's genome and the evolution of new resistance mechanisms, antibiotics are losing efficacy against microbes. There are high rates of mortality and morbidity due to antibiotic resistance, so addressing this major health issue requires new approaches. Staphylococcus auricularis is a Gram-positive cocci and is capable of causing opportunistic infections and sepsis. S. auricularis is resistant to several antibiotics and does not currently have a licensed vaccine. In this study, we used bacterial pan-genome analysis (BPGA) to study S. auricularis pan-genome and applied a reverse immunology approach to prioritize vaccine targets against S. auricularis. A total of 15,444 core proteins were identified by BPGA analysis, which were then used to identify good vaccine candidates considering potential vaccine filters. Two vaccine candidates were evaluated for epitope prediction including the superoxide dismutase and gamma-glutamyl transferase protein. The epitope prediction phase involved the prediction of a variety of B-Cell and T-cell epitopes, and the epitopes that met certain criteria, such as antigenicity, immunogenicity, non-allergenicity, and non-toxicity were chosen. A multi-epitopes vaccine construct was then constructed from all the predicted epitopes, and a cholera toxin B-subunit adjuvant was also added to increase vaccine antigenicity. Three-dimensional models of the vaccine were used for downward analyses. Using the best-modeled structure, binding potency was tested with MHC-I, MHC-II and TLR-4 immune cells receptors, proving that the vaccine binds strongly with the receptors. Further, molecular dynamics simulations interpreted strong intermolecular binding between the vaccine and receptors and confirmed the vaccine epitopes exposed to the host immune system. The results support that the vaccine candidate may be capable of eliciting a protective immune response against S. auricularis and may be a promising candidate for experimental in vitro and in vivo studies.

Solution blowing spinning of polylactate/polyvinyl alcohol/ZnO nanocomposite toward green and sustainable preparation of wound dressing nanofibrous films.

The outstanding biodegradability, biocompatibility, affordability, and renewability of polylactic acid have made it a prominent biomaterial. Herein, an innovative, easy, and eco-friendly technique is used to prepare sodium polylactate (SP)-based nanofibers. Solution blowing spinning (SBS) was used to create fibrous mats of SP and polyvinyl alcohol (PVA). SBS's SP nanfibers were crosslinked using an aqueous solution of calcium chloride to produce moisture-resistant calcium polylactate nanofibrous spun mats. Both of UV-visible absorption spectra and transmission electron microscopy were utilized to study the produced zinc oxide (ZnO) nanoparticles (NPs) to indicate a diameter of around 15-23 nm with a high intensity absorption intensity at 370 nm. New polylactate copolymer was synthesized and characterized by infrared and NMR spectroscopic techniques. In order to prepare SP/PVA/ZnO nanocomposite nanofibers, various ZnO ratios were used. The morphologies of the composite nanofibers were investigated by infrared spectroscopy (FTIR), energy-dispersive X-ray analyzer, and scanning electron microscopy. The cytotoxicity tests of the prepared mat were studied by conducting experiments with L-929 cells at various time intervals. The prepared composite SP/PVA/ZnO nanofibers were subjected to cytotoxicity tests to determine their cytocompatibility. Results showed that those with ZnO concentrations between 0.5% and 2% were found to be less harmful than those with higher concentrations. A variety of bacterial species, including Bacillus pumilus and Staphylococcus aureus, as well as Klebseilla pneumoniae and Escherichia coli, were used to test the antibacterial properties of SP/PVA/ZnO spun mats. The ZnO NPs integrated in the SP/PVA fibrous mats were responsible for their antibacterial properties. After finding the appropriate concentration of ZnO that is least harmful while yet giving a satisfactory antibacterial activity, this biomaterial might be perfect for wound dressing applications. HIGHLIGHTS: New eco-friendly biodegradable sodium polylactate (SP) copolymer was synthesized. Zinc oxide nanoparticles (ZnO NPs) with a diameter of 15-23 nm were prepared. High antibacterial SP/PVA/ZnO fibers were prepared by solution blowing spinning. SP/PVA/ZnO nanofibers (180-220 nm) with various ratios of ZnO were presented. Cytotoxicity results showed that the cell viability decreases with increasing ZnO.

In silico screening of some compounds derived from the desert medicinal plant Rhazya stricta for the potential treatment of COVID-19.

The latest coronavirus pandemic (SARS-CoV-2) poses an exceptional threat to human health and society worldwide. The coronavirus (SARS-CoV-2) spike (S) protein, which is required for viral-host cell penetration, might be considered a promising and suitable target for treatment. In this study, we utilized the nonalkaloid fraction of the medicinal plant Rhazya stricta to computationally investigate its antiviral activity against SARS-CoV-2. Molecular docking and molecular dynamics simulations were the main tools used to examine the binding interactions of the compounds isolated by HPLC analysis. Ceftazidime was utilized as a reference control, which showed high potency against the SARS-CoV-2 receptor binding domain (RBD) in an in vitro study. The five compounds (CID:1, CID:2, CID:3, CID:4, and CID:5) exhibited remarkable binding affinities (CID:1, - 8.9; CID:2, - 8.7; and CID:3, 4, and 5, - 8.5 kcal/mol) compared to the control compound (- 6.2 kcal/mol). MD simulations over a period of 200 ns further corroborated that certain interactions occurred with the five compounds and the nonalkaloidal compounds retained their positions within the RBD active site. CID:2, CID:4, and CID:5 demonstrated high stability and less variance, while CID:1 and CID:3 were less stable than ceftazidime. The average number of hydrogen bonds formed per timeframe by CID:1, CID:2, CID:3, and CID:5 (0.914, 0.451, 1.566, and 1.755, respectively) were greater than that formed by ceftazidime (0.317). The total binding free energy calculations revealed that the five compounds interacted more strongly within RBD residues (CID:1 = - 68.8, CID:2 = - 71.6, CID:3 = - 74.9, CID:4 = - 75.4, CID:5 = - 60.9 kJ/mol) than ceftazidime (- 34.5 kJ/mol). The drug-like properties of the selected compounds were relatively similar to those of ceftazidime, and the toxicity predictions categorized these compounds into less toxic classes. Structural similarity and functional group analyses suggested that the presence of more H-acceptor atoms, electronegative atoms, acidic oxygen groups, and nitrogen atoms in amide or aromatic groups were common among the compounds with the lowest binding affinities. In conclusion, this in silico work predicts for the first time the potential of using five R. stricta nonalkaloid compounds as a treatment strategy to control SARS-CoV-2 viral entry.

Middle East Respiratory Syndrome Coronavirus (MERS-CoV) in Dromedary Camels in Africa and Middle East.

: Dromedary camels are the natural reservoirs of the Middle East respiratory syndrome coronavirus (MERS-CoV). Camels are mostly bred in East African countries then exported into Africa and Middle East for consumption. To understand the distribution of MERS-CoV among camels in North Africa and the Middle East, we conducted surveillance in Egypt, Senegal, Tunisia, Uganda, Jordan, Saudi Arabia, and Iraq. We also performed longitudinal studies of three camel herds in Egypt and Jordan to elucidate MERS-CoV infection and transmission. Between 2016 and 2018, a total of 4027 nasal swabs and 3267 serum samples were collected from all countries. Real- time PCR revealed that MERS-CoV RNA was detected in nasal swab samples from Egypt, Senegal, Tunisia, and Saudi Arabia. Microneutralization assay showed that antibodies were detected in all countries. Positive PCR samples were partially sequenced, and a phylogenetic tree was built. The tree suggested that all sequences are of clade C and sequences from camels in Egypt formed a separate group from previously published sequences. Longitudinal studies showed high seroprevalence in adult camels. These results indicate the widespread distribution of the virus in camels. A systematic active surveillance and longitudinal studies for MERS-CoV are needed to understand the epidemiology of the disease and dynamics of viral infection.