Efficient Synthesis of New Fused Thiadiazines and Their Spectroscopic,In Silico Drug Likeness,and ADME Properties

Russian Journal of Organic Chemistry - A series of novel fused thiadiazine derivatives have been simply synthesized through the reaction of hydrazinecarbodithioic acid with various cyclic...     

Preparation and Characterization of Modified Cellulose Adsorbents with High Surface Area and High Adsorption Affinity for Hg(II)

Cellulose was modified via chlorination using phosphorous oxychloride followed by functionalization with amine and thiol moieties. The obtained modified cellulose samples were investigated by means of FTIR, TGA, TEM, and nitrogen-adsorption surface area (BET). The BET measurements showed a remarkable increase in the surface area of Cell-N-S (477.7 m²/g) and Cell-N (706 m²/g). The resins gave an uptake capacities of 38 and 7.2mmol/g for Cell-N-S and Cell-N, respectively toward Hg(II) from its solutions. These values are considered much better compared with other reported resins. Regeneration of the resins was achieved effectively using acidified thiourea.     

Synthesis and antimicrobial activity of substituted [(pyrazol‐4‐yl)methylene]hydrazono‐2,3‐dihydrothiazoles and their sugar derivatives

A number of new [(pyrazol‐4‐yl)methylene]hydrazono‐2,3‐dihydrothiazole derivatives, their sugar hydrazones and N‐glycosides were synthesized. Furthermore, N‐substituted oxygenated alkyl and hydroxyl derivatives and 1,3,4,‐oxadiazoline acyclic nucleoside analogs were prepared. The newly synthesized compounds were tested for their antimicrobial activities and showed moderate to high inhibition activities. J. Heterocyclic Chem., (2012).     

Development of a liquid phase radioimmunoassay for the measurement of serum ferritin levels for the detection of Covid-19 in patients

Journal of Radioanalytical and Nuclear Chemistry - The aim of this study was the development and analytically validation of a radioimmunoassay system for the measurement of the serum ferritin...     

Python implementation of the restrained electrostatic potential charge model

The restrained electrostatic potential (RESP) charge model is widely used in molecular dynamics simulations, especially for the AMBER and GAFF force fields. We have implemented the RESP scheme using the accessible and widely used Python language and the NumPy numerical library. This article provides a programming-oriented introduction to the RESP scheme and highlights some of the features of NumPy that are useful in scientific computing.     

Adsorption of Mercury(II) on Amidoxime Chelating Resins with Magnetic Properties

Two amidoxime chelating resins were prepared. The preparation process was carried out through copolymerization of acrylonitrile with N,N′-methylene-bis-acrylamide (MBA) as a crosslinker in the presence and absence of magnetite (Fe₃O₄) particles. The resins obtained were subsequently treated with hydroxylamine to give the corresponding amidoxime chelating resins. The uptake behavior of the resins toward Hg(II) in aqueous solutions using batch and column techniques was studied. The oxide containing resin gave higher uptake capacities relative to oxide free resin confirming the advantage of embedded particles on the uptake capacity. Thermodynamic and kinetic parameters of the uptake process were calculated. Regeneration of the resins was carried out using 0.5 M KI and the desorption ratio was found to be more than 97%.     

Hydrophilic Films Based on Blends of Poly(acrylic acid) and Poly(2‐hydroxyethyl vinyl ether): Thermal,Mechanical, and Morphological Characterization

Hydrophilic films based on blends of poly(acrylic acid) and poly(2‐hydroxyethyl vinyl ether) were prepared by casting. The characterization of the films was performed by differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), and scanning electron microscopy (SEM). It was shown that an increase of poly(2‐hydroxyethyl vinyl ether) content in the blends considerably decreases the glass transition temperature of the samples. The films containing 10 and 20 mol‐% of poly(2‐hydroxyethyl vinyl ether) show behavior of polymers in the glassy state, but a further increase of nonionic polymer content in the blend (30–50 mol‐%) provides the mechanical properties typical of a rubbery state. The content of water traces in the films has a significant effect on the mechanical properties of the materials.

Normalized DSC thermograms of PAA:PHEVE films. [PAA]:[PHEVE] = 90:10 (1), 80:20 (2), 70:30 (3), 60:40 (4), 50:50 mol‐% (5).     

Effect of copolymer composition on interpolymer complex formation of (co)poly(vinyl ether)s with poly(acrylic acid) in aqueous and organic solutions

The complex formation between vinyl ether of poly(ethylene glycol‐co‐vinyl butyl ether) with poly(acrylic acid) has been considered in aqueous and isopropanol solutions. The effect of copolymer composition on the complex formation process was clarified. It has been shown that the incorporation of hydrophobic fragments into macromolecules enhances the hydrophobic stabilization of polycomplexes in aqueous solutions. In organic media this effect disappears. The stability of polycomplexes formed both in aqueous and in organic solutions in respect to the addition of dimethylformamide has been studied.     

Synthesis and Antimicrobial Activity of New Substituted 5‐(Pyridine‐3‐yl)‐1,3,4‐Thiadiazoles and Their Sugar Derivatives

New substituted 5‐(pyridine‐3‐yl)‐1,3,4‐thiadiazoles, their sugar hydrazones and acyclic C‐nucleoside analogs as well as the corresponding thioglycoside derivatives were synthesized. The synthesized compounds were tested for their antimicrobial activity against Escherichia coli, Bacillus subtilis, Staph aureus, Aspergillus niger, and Candida albicans The obtained results indicated that most of tested compounds exhibited moderate to high antimicrobial activity while few compounds were found to exhibit little or no activity against the tested microorganisms.