Molecular structural investigations of quinoxaline derivatives through 3D-QSAR,molecular docking,ADME prediction and pharmacophore modeling studies for the search of novel antimalarial agent

In the present article, a dataset of 63 quinoxaline derivatives were taken for antimalarial activity and pharmacophore were developed. Atom based method was used to develop a three dimensional quantitative structure activity relationship (3D-QSAR) model. On comparison of all statistical parameters, model AHRRR23 was found to be the most effective and predictive QSAR model as it satisfied all statistical parameters of a good model. The model AHRRR23 showed an adequate R² value for the training set 0.9446, good predictive power with Q² of 0.6409, good F- value, low SD 0.1218 value and outstanding Pearson-R values and low RMSE 0.2779 values of the model. The docking studies also gives very good results with good RMSD values. 3D QSAR, docking and ADME studies exhibits that the developed model could be employed as a potential lead for further study as antimalarial drug.     

Thermal radiation impact on magneto-hydrodynamic heat transfer micropolar fluid flow over a vertical moving porous plate: A finite difference approach

For this research, an examination on the magnetohydrodynamic flow of a micropolar fluid across a moving vertical porous plate for the presence of thermal radiation is achieved. It is necessary to translate the partial differential equations regulating the flow, heat, & mass transfer into dimensionless form employing proper non-dimensional variables, which are then cracked numerically by utilizing the Finite difference approach. Graphs are used to represent numerical values of various flow profiles; however, tables are used to represent the simulated values of rate coefficients. The velocity rises when the value of Grashof number, dimensionless viscosity ratio is raised, and the opposite effect is seen when the value of magnetic parameter, micro-gyration factor is raised. The result in skin friction coefficient improves when the values of magnetic parameter, micro-gyration factor, Prandtl number, and radiation are raised higher.     

Assessing the feasibility study of highly efficient and selective co-sequestration process for cesium and strontium utilizing calix-crown and crown-ether based combined solvent systems

Journal of Radioanalytical and Nuclear Chemistry - Efficient and selective extraction of 137Cs and 90Sr from high level liquid waste (HLLW) is of utmost importance in the back end nuclear fuel...     

Ionic conductivity enhancement of PVA: carboxymethyl cellulose poly-blend electrolyte films through the doping of NaI salt

Cellulose - In this paper, we report the effect of doping sodium iodide (NaI) salt into a polymer blend matrix of sodium carboxymethyl cellulose (NaCMC) and poly(vinyl alcohol) (PVA). Solution...     

Supercritical CO2-assisted atomization for deposition of cellulose nanocrystals: an experimental and computational study

Nanoparticle spray deposition finds numerous applications in pharmaceutical, electronics, manufacturing, and energy industries and has shown great promises in engineering the functional properties of the coated parts. However, current spray deposition systems either lack the required precision in controlling the morphology of the deposited nanostructures or do not have the capacity for large-scale deposition applications. In this study, we introduce a novel spray system that uses supercritical CO₂ to assist the atomization process and create uniform micron-size water droplets that are used as cellulose nanocrystal (CNC) carriers. CNCs are selected in this study as they are abundant, possess superior mechanical properties, and contain hydroxyl groups that facilitate interaction with neighboring materials. We fundamentally investigate the effect of different process parameters, such as injection pressure, gas-to-liquid ratio, the axial distance between the nozzle and substrate, and CNC concentration on the final patterns left on the substrate upon evaporation of water droplets. To this end, we show how tuning process parameters control the size of carrier droplets, dynamics of evaporation, and self-assembly of CNCs, which in turn dictate the final architecture of the deposited nanostructures. We will particularly investigate the morphology of the nanostructures deposited after evaporation of micron-size droplets that has not been fully disclosed to date. Different characterization techniques such as laser diffraction, polarized microscopy, and high-resolution profilometry are employed to visualize and quantify the effect of each process parameter. Numerical simulations are employed to inform the design of experiments. Finally, it is shown that the fabricated nanostructures can be engineered based on the size of the carrier droplets controlled by adjusting spray parameters and the concentration of nanoparticles in the injected mixture. Process parameters can be selected such that nanoparticles form a ring, disk, or dome-shaped structure. Moderate operational conditions, simplicity, and time efficiency of the process, and use of abundant and biodegradable materials, i.e., water, CNCs, and CO₂ promote the scalability and sustainability of this method.

     

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...     

Changes in the physical properties of low bandgap polymer after interaction with ionic liquids

Over the past few years, polymers shown comprehensive utilization in optical devices, solar cells, sensors, and other such devices. However, the efficiency of these devices remains a problem. We have synthesized new thiophene based, lowband gap polymer, poly(2-heptadecyl-4-vinylthieno[3,4-d] [1,3] selenazole) (PHVTS) and investigated the interactions between the PHVTS and ionic liquids (ILs), in this study. We have used imidazolium- and ammonium-family ILs, and studied the interactions using various spectroscopic techniques such UV–visible, FTIR, and confocal Raman spectroscopies. Additionally, we studied surface morphology of the polymer-IL film. Spectroscopic studies show that both families of ILs can interact with the newly synthesized polymer poly(2-heptadecyl-4-vinylthieno[3,4-d] [1,3] selenazole). However, the imidazolium-family Ionic Liquid-polymer (IL-polymer) mixture films show higher conductivities than ammonium-family IL–polymer mixture films.     

Inhibition of Thiol-Mediated Uptake with Irreversible Covalent Inhibitors

Thiol-mediated uptake is emerging as method of choice to penetrate cells. This study focuses on irreversible covalent inhibitors of thiol-mediated uptake. High-content high-throughput screening of the so far largest collection of hypervalent iodine reagents affords inhibitors that are more than 250 times more active than Ellman’s reagent and rival the best dynamic covalent inhibitors. Comparison with other irreversible reagents reveals that inhibition within one series follows reactivity, whereas inhibition across series deviates from reactivity. These trends support that molecular recognition, besides dynamic covalent exchange, contributes significantly to thiol-mediated uptake. The most powerful inhibitors besides the best hypervalent iodine reagents were Fukuyama’s nosyl protecting group and super-cinnamaldehydes that have been introduced as irreversible activators of the pain receptor TRPA1. Considering that several viruses use different forms of thiol-mediated uptake to enter cells, the identification of new irreversible inhibitors of thiol-mediated uptake is of general interest for the discovery of new antivirals.