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The COVID-19 has now been declared a global pandemic by the World Health Organization. There is an emergent need to search for possible medications. Utilization of the available sequence information, homology modeling, and in slico docking a number of available medications might prove to be effective in inhibiting the SARS-CoV-2 two main drug targets, the spike glycoprotein, and the 3CL protease. Several compounds were determined from the in silico docking models that might prove to be effective inhibitors for SARS-CoV-2. Several antiviral medications: Zanamivir, Indinavir, Saquinavir, and Remdesivir show potential as and 3CLPRO main proteinase inhibitors and as a treatment for COVID-19. Zanamivir, Indinavir, Saquinavir, and Remdesivir are among the exciting hits on the 3CLPRO main proteinase. It is also exciting to uncover that Flavin Adenine Dinucleotide (FAD) Adeflavin, B2 deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of SARS-CoV-2 infections. The use of these off-label medications may be beneficial in the treatment of the COVID-19. •Molecular docking has been used for the search of possible medications that fall under the approved bioactive that may inhibit the SARS-CoV-2 spike protein and the 3CLPRO protease.•Several exciting hits on the 3CLPRO main proteinase are Zanamivir, Indinavir, Remdesivir, and Saquinavir.•Flavin Adenine Dinucleotide (FAD) Adeflavin, a B2 Deficiency medicine, and Coenzyme A, a coenzyme, may also be potentially used for the treatment of COVID-19.

This research investigated a non-thermal, dielectric-barrier discharge (DBD) plasma-based approach to prepare poly(acrylic acid) (PAA) from acrylic acid in its liquid state at atmospheric temperature and pressure. Neither additives nor solvents were needed, and the polymerization was accomplished both as a film and inside a sheet of mesoporous paper. All prepared samples were characterized and the DBD plasma-initiated kinetics were analyzed for the polymerization of acrylic acid. Using FTIR semi-quantitative analysis, the degree of polymerization was monitored, and the reaction followed an overall second-order kinetic model with respect to the DBD-initiated polymerization. Additionally, the application of a PAA-modified paper as a water retention cloth or ‘wet wipe’ was investigated. The results showed that the PAA-modified paper substrates using DBD plasma increased water retention as a function of plasma treatment time.

Molecularly imprinted polymers (MIPs) are synthetic polymers that mimic the functions of antibodies. Though MIPs are promising tools in various areas, achieving high selectivity in MIPs can be difficult. To improve selectivity, various approaches have been implemented; however, the role of polymerization methods or synthetic techniques in enhancing the selectivity of MIPs has not been studied and remains a crucial area for further research. MIPs are typically prepared from free radical reactions. Recently, we found that Dielectric Barrier Discharge (DBD) plasma can be used to initiate the polymerization of vinyl monomers. The DBD plasma method allows the monomers to associate with the template molecules and initiate polymerization with minimal disruption to the positioning of the monomers. We hypothesize that this could be a preferred method to prepare MIPs over the traditional radical reaction that may cause a disturbance of the pre-associated monomers on the templates for the polymerization. Chicken egg white serum albumin (CESA) was used as the template protein for the MIPs. Our results show that in all test conditions, approximately twofold improvement in selectivity was achieved, which is the primary performance metric for MIPs. This enhancement was evident across all categories, including MIPs prepared from various monomer combinations.

Stretchable hydrogels have been used for a number of biomedical applications. This research focused on the study of a highly stretchable and tough hydrogel made of gelatin and polyacrylamide towards transdermal drug delivery applications. Four drug compounds, nicotine, lidocaine hydrochloride, diltiazem hydrochloride and diclofenac sodium, were used for the evaluation. The release rates of these compounds follow an order: lidocaine > diltiazem > nicotine > diclofenac, which showed a strong correlation between the release rate with their solubility in water at pH 5.5. The kinetics study showed a linear and sustainable release of all tested drugs in the first 8 hours. Experiments were conducted in vitro on replicated human skin. Cytotoxicity studies indicate hydrogel is nontoxic to human cells. The highly stretchable and tough characters of the hydrogel the strength of the hydrogel reduce the severity of wear and tear issues over time for transdermal drug release. This research focused on the study of a highly stretchable and tough hydrogel made of gelatin and polyacrylamide towards transdermal drug delivery applications. The release rates of these compounds follow an order: lidocaine>diltiazem>nicotine>diclofenac, which showed a strong correlation between the release rate with their solubility in water at pH 5.5 and their interactions with the gel network.

Perfluorooctanoic acid (PFOA) is an artificially synthesized per-fluorinated chemical widely used in industry. It is often released into the environment without treatment and causes pollution in groundwater. In this paper, we employed a strip fountain dielectric barrier discharge (SF-DBD) plasma source to degrade PFOA from the water. The effects of power supply mode, discharge gases, pH, the conductivity of the solution, concentration, etc., on the degradation efficiency were studied. For a 200 mL sample of 75 mg/L PFOA, a 99% degradation efficiency with a 204.5 μg/kJ energy production rate was achieved using an average power of 43 W negative pulse argon plasma for 50 min at atmospheric pressure. The total organic carbon concentration (TOC) decreased by 63% after a 60 min treatment. The SF-DBD proves to be a promising and energy-saving technique to efficiently remove PFOA from water.

Perfluorooctanoic acid (PFOA) is an artificially synthesized perfluorinated chemical widely used in industries. It is often released into the environment without treatment, which causes pollution in groundwater. Recently, we have reported a rapid and efficient removal of PFOA in aqueous solution by using a fountain-strip dielectric barrier discharge reactor (SF-DBD). This design allows for the gaseous–liquid interaction to happen in a large space at atmospheric pressure, so it is a promising method to efficiently remove PFOA from water. Recently, we reported the effects of the process parameters, including power mode, pulse time, sinusoidal wave discharge, the discharge gas, initial concentration, pH, conductivity, and positive and negative discharges, on the efficiency of this method for PFOA degradation. Understanding the reaction mechanism is key to further improve the efficiency of the system. In this work, we reported the decomposition mechanism of the SF-DBD for PFOA degradation. The mass spectrum (MS) showed that PFOA was degraded to perfluoroheptanoic acid, perfluorohexanoic acid, perfluoropentanoic acid, perfluorobutanoic acid, perfluoropropionic acid, and trifluoroacetic acid after the plasma treatment. The optical emission spectroscope (OES) and the radical scavenger experiments indicated that the excited argon atoms and hydroxyl radicals played a major role in PFOA degradation, while the contributions from the solvated electrons (e−aq), superoxide anion radical (·O2−), and singlet oxygen (1O2) were negligible in initiating the cleavage reaction.

Since the outbreak of the 2019 novel coronavirus disease (COVID-19), the medical research community is vigorously seeking a treatment to control the infection and save the lives of severely infected patients. The main potential candidates for the control of viruses are virally targeted agents. In this short letter, we report our calculations on the inhibitors for the SARS-CoV-2 3CL protease and the spike protein for the potential treatment of COVID-19. The results show that the most potent inhibitors of the SARS-CoV-2 3CL protease include saquinavir, tadalafil, rivaroxaban, sildenafil, dasatinib, etc. Ergotamine, amphotericin b, and vancomycin are most promising to block the interaction of the SARS-CoV-2 S-protein with human ACE-2.

Context: Chronic inflammation has been linked to cancer since the 19th century. Tumor growth is supported by the proangiogenic factors that chronic inflammation requires. Polarized leukocytes initiate these angiogenic and tumorigenic factors. TIPE2, a transport protein, manages the cytoskeletal rearrangement that gives a polarized leukocyte its motility. Inhibition of this protein could lead to a therapeutic option for solid tumor cancers; however, no such inhibitors have been developed so far due to the large cavity size of the TIPE2 protein. Here we have examined possible small molecule inhibitors by combining structure-based and fragment-based drug design approaches. The highest binding ligands were complexed with the protein, and fragment libraries were docked with the complex with the intention of linking the hit compounds and fragments to design a more potent ligand. Three hit compounds were identified by in silico structure-based screening and a linked compound, C2–F14, of excellent binding affinity, was identified by linking fragments to the hit compounds. C2–F14 demonstrates good binding stability in molecular dynamic simulations and great predicted ADME properties. Methods: High throughput molecular docking calculations of mass libraries were performed using AutoDock Vina 1.1.2. Molecular docking of individual ligands was performed using AutoDock Vina with PyRx. Ligand libraries were prepared using OpenBabel, linked ligands were prepared using Avogadro. The protein was prepared using AutoDockTools-1.5.6. Protein-ligand complexes were visualized with PyMOL. Two- and three-dimensional representations of protein–ligand interactions were plotted with BIOVIA Discovery Studio Visualizer. In silico absorption, distribution, metabolism, and excretion (ADME) properties were calculated using SwissADME. Molecular dynamics simulations were conducted with GROMACS.

Biofilm infections have no approved effective medical treatments and can only be disrupted via physical means. This means that any biofilm infection that is not addressable surgically can never be eliminated and can only be managed as a chronic disease. Therefore, there is an urgent need for the development of new classes of drugs that can target the metabolic mechanisms within biofilms which render them recalcitrant to traditional antibiotics. Persister cells within the biofilm structure may play a large role in the enhanced antibiotic recalcitrance of bacteria biofilms. Biofilm persister cells can be resistant to up to 1000 times the minimal inhibitory concentrations of many antibiotics, as compared to their planktonic envirovars; they are thought to be the prokaryotic equivalent of metazoan stem cells. Their metabolic resistance has been demonstrated to be an active process induced by the stringent response that is triggered by the ribosomally-associated enzyme RelA in response to amino acid starvation. This 84-kD pyrophosphokinase produces the “magic spot” alarmones, collectively called (p)ppGpp. These alarmones act by directly regulating transcription by binding to RNA polymerase. These transcriptional changes lead to a major shift in cellular function to both upregulate oxidative stress-combating enzymes and down regulate major cellular functions associated with growth and replication. These changes in gene expression produce the quiescent persister cells. In this work, we describe a hybrid in silico laboratory pipeline for identifying and validating small-molecule inhibitors of RelA for use in the combinatorial treatment of bacterial biofilms as re-potentiators of classical antibiotics.

Stretchable and tough hydrogels have drawn a lot of attention recently. Due to their unique properties, they have great potential in the application in areas such as mechanical sensing, wound healing, and drug delivery. In this review, we will summarize recent developments of stretchable and tough hydrogels in these areas.