Novel Regioselective Synthesis and Biological Activity of 6‐Phenylazo and 3,6‐Bis(arylazo)‐7‐hydroxy‐1H‐[1,2,4]triazolo[4,3‐a]pyrimidin‐5(4H)‐one

Treatment of 6‐hydroxy‐5‐phenylazo‐2‐thioxo‐4(1H)‐pyrimidinone 1 with a series of hydrazonoyl halides 2 and N,2‐diaryl‐diazinecarbohydrazonoyl halides 9 in dioxane in the presence of triethylamine under reflux furnishes 6‐phenylazo and 3,6‐bis(arylazo)‐7‐hydroxy‐1H‐[1,2,4]triazolo[4,3‐a]pyrimidin‐5(4H)‐one derivatives 7 and 10 , respectively. The biological activities of the products were evaluated.     

Electrolytic partial fluorination of organic compounds. 64.(1) Anodic mono- and difluorination of thiazolyl sulfides

The anodic fluorination of 2-thiazolyl methyl sulfide, 2-thiazolyl propargyl sulfide, and 2-thiazolyl acetonyl sulfide was successfully carried out to provide the corresponding 5-fluorothiazole and 2,5,5-trifluorothiazoline derivatives. The latter products were readily hydrolyzed to give isolable 5,5-difluoro-2-hydroxythiazoline derivatives. On the other hand, anodic fluorination of 2-thiazolyl cyanomethyl sulfide afforded 5-fluorothiazole and alpha-fluorinated thiazole derivatives. Thus, the product selectivity was found to be greatly changed by the electron-withdrawing ability of substituents at the side chain of the thiazole ring. This is the first report of a successful anodic fluorination of a thiazole ring.     

Microstructure characterization of granular materials

This paper presents techniques and algorithms to compute microstructure properties of irregular-shaped granulate assemblies utilizing 3D images. The techniques are capable of extracting microstructure properties of particles such as centeroid, particle size distribution, shape indices (i.e., sphericiy and angularity), number of contacts (i.e., distribution of coordination numbers), contact network, packing efficiency, distribution of local void ratio and radial distribution function. Such properties are critical parameters for micromechanical-based numerical models to capture micro- and macromechanical behavior of geomaterials. X-ray microtomography was used to reconstruct high-resolution 3D image of a natural sand system to represent granular materials. Microstructure properties of the sand system were computed and compared with properties of a computer-simulated image of periodic random spheres. Findings indicate that the use of simplified systems of idealized spheres to model micro- and macromechanical behavior of granular systems can lead to inaccurate results due to the differences in the microstructure between both systems. Methods presented in this paper enabled capturing a more realistic microstructure that can be incorporated in micromechanical models to better simulate, understand, or explain macroscale behavior of granular materials based on their actual microstructure.     

Synthesis,Molecular Docking Study,and Cytotoxic Activity against MCF Cells of New Thiazole–Thiophene Scaffolds

Investigating novel compounds that may be useful in designing new, less toxic, selective, and potent breast anticancer agents is still the main challenge for medicinal chemists. Thus, in the present work, acetylthiophene was used as a building block to synthesize a novel series of thiazole-bearing thiophene derivatives. The structures of the synthesized compounds were elucidated based on elemental analysis and spectral measurements. The cytotoxic activities of the synthesized compounds were evaluated against MCF-7 tumor cells and compared to a cisplatin reference drug, and against the LLC-Mk2 normal cell line using the MTT assay, and the results revealed promising activities for compounds 4b and 13a. The active compounds were subjected to molecular modeling using MOE 2019, the pharmacokinetics were studied using SwissADME, and a toxicity radar was obtained from the biological screening data. The results obtained from the computational studies supported the results obtained from the anticancer biological studies.