Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking,molecular dynamics simulation and binding free energy calculation

Molecular Diversity - The pandemic outbreak of the Corona viral infection has become a critical global health issue. Biophysical and structural evidence shows that spike protein possesses a high...     

Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow

Molecular Diversity - The latest global outbreak of 2019 respiratory coronavirus disease (COVID-19) is triggered by the inception of novel coronavirus SARS-CoV2. If recent events are of any...     

Alkaline oxygen evolution: exploring synergy between fcc and hcp cobalt nanoparticles entrapped in N-doped graphene

Herein, we report a Mott-Schottky catalyst by entrapping cobalt nanoparticles inside the N-doped graphene shell (Co@NC). The Co@NC delivered excellent oxygen evolution activity with an overpotential of merely 248 mV at a current density of 10 mA cm^–2 with promising long-term stability. The importance of Co encapsulated in NC has further been demonstrated by synthesizing Co nanoparticles without NC shell. The synergy between the hexagonal close-packed (hcp) and face-centered cubic (fcc) Co plays a major role to improve the OER activity, whereas the NC shell optimizes the electronic structure, improves the electron conductivity, and offers a large number of active sites in Co@NC. The density functional theory calculations have revealed that the hcp Co has a dominant role in the surface reaction of electrocatalytic oxygen evolution, whereas the fcc phase induces the built-in electric field at the interfaces with N-doped graphene to accelerate the H⁺ ion transport.     

Ensuring robustness in the quality of antibiotic susceptibility test discs for four novel antibiotics

Antibiotic susceptibility test (AST) discs are used as an in-vitro diagnostic tool to select the appropriate antibiotic to treat an infection. Generally, the concentration of the drug loaded on to the AST discs is measured by studying its activity against quality control organisms. This methodology has several limitations—it is time consuming, requires trained manpower, has a wider acceptance criteria of zone of inhibitions—causing ambiguity in judging smaller variations in drug concentration. To overcome these issues, we have developed and validated high-performance liquid chromatographic (HPLC) methods for the determination of strength of AST discs for in-house researched antibiotics, namely Levonadifloxacin/WCK 771, Nafithromycin/WCK 4873, Cefepime-Tazobactam/WCK 4282, and Cefepime-Zidebactam/WCK 5222. The drugs were extracted from the AST discs using an appropriate solvent. The developed methods are simple, accurate, precise, reproducible, rugged, and robust. They are efficient in terms of time, and can be easily conducted in a quality control laboratory during release as well as stability evaluation of AST disc. Application of HPLC methods for the determination of strength of AST discs ensures flawless quality and, consequently, a better selection of drugs to treat bacterial infections in clinics.     

A review on electrospun nanofibers for multiple biomedical applications

Electrospinning is a well-known technique since 1544 to fabricate nanofibers using different materials like polymers, metals oxides, proteins, and many more. In recent years, electrospinning has become the most popular technique for manufacturing nanofibers due to its ease of use and economic viability. Nanofibers have remarkable properties like high surface-to-volume ratio, variable pore size distribution (10–100 nm), high porosity, low density, and are suitable for surface functionalization. Therefore, electrospun nanofibers have been utilized for numerous applications in the pharmaceutical and biomedical field like tissue engineering, scaffolds, grafts, drug delivery, and so on. In this review article, we will be focusing on the versatility, current scenario, and future endeavors of electrospun nanofibers for various biomedical applications. This review discusses the properties of nanofibers, the background of the electrospinning technique, and its emergence in chronological order. It also covers the various types of electrospinning methods and their mechanism, further elaborating the factors affecting the properties of nanofibers, and applications in tissue engineering, drug delivery, nanofibers as biosensor, skin cancer treatment, and magnetic nanofibers.     

Antibacterial behaviour of quaternized poly(vinyl chloride)-g-poly(4-vinyl pyridine) graft copolymers

Amphiphilic graft copolymers consisting of poly(vinyl chloride)(PVC) main chains and poly(4-vinyl pyridine)(P4VP) side chains were synthesized via atom transfer radical polymerization(ATRP) using direct initiation of chlorine atoms. The successful synthesis of PVC-g-P4 VP graft copolymers was confirmed by Fourier transform infrared spectroscopy(FTIR) and proton nuclear magnetic resonance(1H-NMR). Transmission electron microscope(TEM) and small angle X-ray scattering(SAXS) analysis showed that PVC-g-P4 VP exhibited microphase-separated, ordered structure with 37.6 nm of domain spacing, which was not observed in neat PVC. For antibacterial applications, the tertiary nitrogen atoms of PVC-gP4 VP was quaternized using 1-bromohexane, as confirmed by FTIR measurements. Bacteria including Escherichia coli(E. coli), Staphylococcus aureus(S. aureus), Bacillus cereus(B. cereus), and Pseudomonas aeruginosa(P. aeruginosa) were completely killed in 24 h on the quaternized PVC-g-P4VP(46% grafting) surface, indicating its excellent antibacterial behavior while it showed to be cytotoxic to mammalian cell.     

Synthesis and thermal evaluation of novel mono- and bis-adamantylated resorcinol-based phthalonitrile resins with enhanced solubility

Journal of Thermal Analysis and Calorimetry - Phthalonitrile (PN) resins are high-temperature-resistant thermosetting polymers which find applications in military as well as aerospace owing to...     

Characterization of a highly stable zwitterionic hydrophilic interaction chromatography stationary phase based on hybrid organic–inorganic particles

We have characterized a sulfobetaine stationary phase based on 1.7 μm ethylene-bridged hybrid organic–inorganic particles, which is intended for use in hydrophilic interaction chromatography. The efficiency of a column packed with this material was determined as a function of flow rate, demonstrating a minimum reduced plate height of 2.4. The batch-to-batch reproducibility was assessed using the separation of a mixture of acids, bases, and neutrals. We compared the retention and selectivity of the hybrid sulfobetaine stationary phase to that of several benchmark materials. The hybrid sulfobetaine material gave strong retention for polar neutrals and high selectivity for methyl groups, hydroxy groups, and configurational isomers. Large differences in cation and anion retention were observed among the columns. We characterized the acid and base stability of the hybrid sulfobetaine stationary phase, using accelerated tests at pH 1.3 and 11.0, both at 70°C. The results support a recommended pH range of 2–10. We also investigated the performance of columns packed with this material for metal-sensitive analytes, comparing conventional stainless steel column hardware to hardware that incorporates hybrid surface technology to mitigate interactions with metal surfaces. Compared to the conventional columns, the hybrid surface technology columns showed a greatly improved peak shape.