Is PF-00835231 a Pan-SARS-CoV-2 Mpro Inhibitor? A Comparative Study

The COVID-19 outbreak continues to spread worldwide at a rapid rate. Currently, the absence of any effective antiviral treatment is the major concern for the global population. The reports of the occurrence of various point mutations within the important therapeutic target protein of SARS-CoV-2 has elevated the problem. The SARS-CoV-2 main protease (Mpro) is a major therapeutic target for new antiviral designs. In this study, the efficacy of PF-00835231 was investigated (a Mpro inhibitor under clinical trials) against the Mpro and their reported mutants. Various in silico approaches were used to investigate and compare the efficacy of PF-00835231 and five drugs previously documented to inhibit the Mpro. Our study shows that PF-00835231 is not only effective against the wild type but demonstrates a high affinity against the studied mutants as well.     

Synthesis of Novel and Thermally Stable Water Insoluble Coumarin‐based Azo Dyes via a Mild and Green Procedure

A series of novel azo coumarin dyes were synthesized by the diazotization of 7‐amino coumarins in the presence of catalytic amounts of tungstate sulfuric acid (TSA) followed by coupling with phenol derivatives. Tungstate sulfuric acid catalyzes this reaction at room temperature and short reaction time with high yields.     

Multicomponent reaction in deep eutectic solvent for synthesis of substituted 1-aminoalkyl-2-naphthols

Research on Chemical Intermediates - One-pot multicomponent synthesis of Betti bases (aminoalkyl naphthols) from aldehydes, β-naphthol, and secondary amines in deep eutectic solvent (DES)...     

Microwave assisted preparation of efficient activated carbon from grapevine rhytidome for the removal of methyl violet from aqueous solution

Grapevine rhytidome (the outer layer of bark on trunk), as an abundant and low-cost precursor, was used to prepare granular activated carbon with high surface area for the removal of methyl violet from aqueous solution. Microwave heating source was used to reduce the treatment time and energy consumption. To optimize the preparation, the effects of the different parameters, such as phosphoric acid concentration, acid/precursor weight ratio, impregnation time, microwave power, radiation time, and oven heating time on the ability of the samples for removal of methyl violet were studied. The obtained activated carbon was characterized by N₂ adsorption/desorption, SAXS, TEM and SEM methods. The adsorption of methyl violet onto the activated carbon was studied from both equilibrium and kinetic point of view and the results were compared with the commercial granular activated carbon. The rate of adsorption onto the prepared activated carbon was faster than commercial activated carbon. Different kinetic models were used to analyze the experimental kinetic data. The obtained activated carbon showed higher adsorption capacity (more than twice) for the adsorption of methyl violet in comparison with the commercial one. The equilibrium data were analyzed using different isotherm models. Adsorption was found to be maximum in the pH range 7-9.     

Synthesis of an AIE-active fluorogen and its application in cell imaging

A fluorogen named 1-decyl-1-methyl-2,5-bis{4-[(N,N-diethylamino)methyl]phenyl}-3,4-diphenylsilole (3) was synthesized. It emitted weakly as isolated molecule but strongly as supramolecular aggregate, showing a characteristic behavior of aggregation-induced emission (AIE). The molecules of 3 formed highly emissive nanoparticles in aqueous media, which quickly and selectively marked cytoplasm of HeLa cells and posed no toxicity to the living cells. The fluorogen is thus a promising candidate material for cell imaging as a sensitive, selective and cytocompatible biosensor. Supported by the Research Grants Council of Hong Kong (Grant Nos. 603008, 601608 and 602707), the National Natural Science Foundation of China (Grant No. 20634020) and the CAO GuangBiao Foundation of Zhejiang University.     

A comparative study of intermolecular potential energy functions proposed for the rare gas dimers

The vibration-rotation energy level spacings of homo- and heteronuclear rare gas dimers are calculated for some more common analytical intermolecular potential energy functions in a unified way by employing the discrete variable representation (DVR) method.     

A Dual Approach for Solving Nonlinear Infinity-Norm Minimization Problems with Applications in Separable Cases

In this paper,we consider nonlinear infinity-norm minimization problems.We device a reliable Lagrangian dual approach for solving this kind of problems and based on this method we propose an algorithm for the mixed linear and nonlinear infinity- norm minimization problems.Numerical results are presented.     

Synthesis and structural study of bis-perfluoropyridyl bridged by 1,4 and 1,2 dihydropyridine

Bis-perfluoropyridyl bridged by 1,4 and 1,2 dihydropyridine compounds was synthesized by reaction of 2 and 4 aminopridine derivatives with pentafluoropyridine. The structures were determined by X-ray crystallography. Compound 3a comprises two crystallographically independent molecules in the asymmetric unit in which one of them shows 1-D infinite chains along [0 1 0] direction due to the intermolecular C-H?N hydrogen bonds. In compound 5 intermolecular C-H?F and C-H?N hydrogen bonds link neighbouring molecules to each other. In addition, in both structures a series of C-F?π interactions stabilize the crystal packing.     

Chemical composition and antimicrobial activity of the essential oil of Anthemis altissima L. var. altissima

The essential oil obtained from the flowering parts of Anthemis altissima L. var. altissima was analysed by gas chromatography and gas chromatography mass spectroscopy. In this study, 34 compounds representing 98.76% of the essential oil were identified. The main components were α-terpineol (26.42%), β-pinene (9.23%), cis-chrysanthenyl acetate (6.30%), globulol (5.36%), n-tricosane (4.41%), terpinen-4-ol (4.08%) and 1,8 cineole (3.84%). Antibacterial activities of the essential oil and its two major components (α-terpineol and β-pinene) were determined using microdilution method against both Gram-positive (Staphylococcus aureus, Bacillus subtilis, Staphylococcus epidermidis) and Gram-negative (Escherichia coli, Pseudomonas aeruginosa, Klebsiella pneumoniae) bacteria. The essential oil showed a broad-spectrum antibacterial activity (MICs ranged from 3.13 to 6.25?μL?mL(-1)). It was found that α-terpineol with minimum inhibitory concentration (MIC) values of the range 0.87-1.56?μL?mL(-1) was a more potent antibacterial agent than β-pinene with MIC values of the range 1.56-6.25?μL?mL(-1). All of them, the essential oil, β-pinene and α-terpineol, were more effective against Gram-positive bacteria than Gram-negative ones.     

STUDYING THE ABRASION BEHAVIOR OF RUBBERY MATERIALS WITH COMBINED DESIGN OF EXPERIMENT-ARTIFICIAL NEURAL NETWORK

In this study,an application of artificial neural network(ANN)has been presented in modeling and studying the effect of compounding variables on abrasion behavior of rubber formulations.Three case studies were carried out in which the experiment data were collected according to classical response surface designs.Besides developing the ANN models,we developed response surface methodology(RSM)to confirm the ANN predictions.A simple relation was employed for determination of relative importance of each variable according to ANN models.It was shown through these case studies that ANN models delivered very good data fitting and their simulating curves could help the researchers to better understand the abrasion behavior.