Synthesis,in vitro $$\alpha $$-glucosidase inhibitory activity,and in silico study of ( E)-thiosemicarbazones and ( E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives

This study is focused on the identification of thiazole-based inhibitors for the \(\alpha \)-glucosidase enzyme. For that purpose, (E)-2-(2-(arylmethylene)hydrazinyl)-4-arylthiazole derivatives were synthesized in two steps and characterized by various spectroscopic techniques. All derivatives and intermediates were evaluated for their in vitro \(\alpha \)-glucosidase inhibitory activity. Thiosemicarbazones 20 and 35, and cyclized thiazole derivatives 2, 5–11, 13, 15, 21–24, 27–31, and 36–37 showed significant inhibitory potential in the range of \(\hbox {IC}_{50}=6.2\pm 0.19\)–\(43.6\pm 0.23~\upmu \hbox {M}\) as compared to standard acarbose (\(\hbox {IC}_{50}=37.7\pm 0.19~\upmu \hbox {M}\)). A molecular modeling study was carried out to understand the binding interactions of compounds with the active site of enzyme.     

手性分子2, 3-丁二醇的旋光拉曼光谱研究

本文从拉曼峰和旋光拉曼峰出发,通过键极化率和微分键极化率分析研究(2R, 3R)-2, 3-丁二醇. 通过分子C₁和C₂两种点群的优化结构,获得不依赖于这两种结构的结果 和有关这个手性系统物理图像的丰富信息.对分子拉曼键极化率分析,得出在拉曼弛豫过程中, 电荷主要从外围流向骨架结构.对分子微分键极化率的分析,显示在不对称C原子和与其相联系的H原子 两侧化学键, C-O和C-CH₃的微分键极化率的符号正好相反,意味着这个分子具有相当好的手性 不对称性质.对比对称和反对称的键极化率、微分键极化率,本文得到这样的结论: 对于(特别是键伸缩的)键极化率,(大体上是)对称的大于反对称的; 而对于微分键极化率则是反对称的大于对称的. 关键词： 旋光拉曼 键极化率 微分键极化率 2,3-丁二醇     

1-(4-安替比林)-3-(8-喹啉)-三氮烯的合成及其分析应用

报道了新试剂1-(4-安替比林)-3-(8-喹啉)-三氮烯(APQT)的合成及其与镉(Ⅱ)的显色反应研究.在Triton X-100存在下,pH 10.5的Na2B4O7-NaOH的缓冲溶液中,试剂与镉(Ⅱ)形成2:1型的橙红色络合物,最大吸收波长为525nm,表观摩尔吸光系数为2.25×105L·mol-1·cm-1,镉含量在0-15μg/25mL范围内遵守比耳定律.     

Polyethylene glycol (PEG-400) promoted one-pot,five-component synthesis of (E)-ethyl2-(2-((E)-2-(1-(4-methyl-2-(phenylamino)thiazol-5yl)ethylidene)hydrazinyl)-4-oxothiazol-5(4H)-ylidene)acetates

Molecular Diversity - A facile, inexpensive and eco-friendly synthesis of functionalised...     

Effect of thermal treatment on the magnetic properties and structure of (Nd, Pr)-(Tb, Dy, Gd)-(Fe, Co, Al, Cu, Re)-type magnets

The effect of thermal treatment on the magnetic properties and structure of magnets made from an alloy of (wt %) 6.3 Nd, 6.84 Pr, 14.5 Dy, 2.12 Tb, 2.25 Gd, 14.0 co, 52.62 Fe, 0.08 Al, 0.03 Cu, 0.03 Re, 1.23 B is investigated. Following the optimum heat treatment (1175 K, 7.2 ks + cooling V = 0.02 K/s+ 675 K, 3.6 ks), baked magnets have the following magnetic properties at 300 K: B _r = 9.93 T, _j H _c = 1640 kA/m, H _k = 1360 kA/m, BH _max = 168 kJ/m³, α < |0.01|% K in the temperature range of 223–373 K. Nanoheterogenic areas 8–12 nm in size are found in grains of R ₂(Fe,M)₁₄B-type magnetosolid phase by means of atomic force microscopy.     

(2R,5S)-N-间氟苄基-2,5-二甲基哌嗪的合成

以(2R,5S)-2,5-二甲基哌嗪为原料,经过成盐,单取代反应,用D-酉石酸对光学异构体的手性拆分,用氢氧化钠游离,最终合成(2R,5S)-N-间氟苄基-2,5-二甲基哌嗪,反应总收率为83％.该物质的合成未见文献报道,目标化合物用1H NMR,IR进行结构表征.     

DFT simulations, FT-IR, FT-raman, and FT-NMR spectra of 4-(4-chlorophenyl)-1H-imidazole molecules

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) was recorded and analyzed. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 4-ClPI. Only one tautomeric form was found most stable by using B3LYP functional with the 6?C311++G(d,p) as basis sets. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology.     

FT-IR, FT-Raman, NMR spectra and DFT simulations of 4-(4-fluoro-phenyl)-1H-imidazole

The FT-IR, FT-Raman and FT-NMR spectra of the compound 4-(4-Fluoro-phenyl)-1H-imidazole (4-FPI) were recorded and analyzed. Density functional method (B3LYP level with the 6–311G(d, p) and 6–311++G(d, p) and cc-pVQZ as basis sets) has been used to compute optimized geometry, vibrational wavenumbers of the 4-FPI. Only one tautomeric form was found most stable by using DFT/B3LYP. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution following the scaled quantum mechanical force field methodology. Potential Energy Surface scan studies has also been carried out by ab initio calculations with the same basis sets.     

Spectral, luminescent, and lasing properties of 3-(benzothiazolyl-2)-7-hydroxy-and-8-hydroxycoumarins

The spectral and luminescent properties of 3-(benzothiazolyl-2)-7-hydroxy-and-8-hydroxycoumarins and their protolytic forms are studied experimentally and with the help of quantum-chemical calculations using the method of intermediate neglect of differential overlap with spectroscopic parameterization. The photophysical processes in these compounds are analyzed. The fluorescence of 3-(benzothiazolyl-2)-8-hydroxycoumarin is shown to be extremely weak due to intercombination conversion of the excitation energy. The introduction of a proton-accepting substituent next to the hydroxy group of the molecule (at position 8) leads to intramolecular proton transfer, resulting in formation of a zwitterion, with the probability of the proton transfer increasing in the excited S ₁ state. The lasing ability of the protolytic forms of the molecules under excitation with a XeCl excimer laser is studied. It is shown that the compounds have the highest lasing efficiency in the anionic form.