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61.
《Arabian Journal of Chemistry》2022,15(7):103933
In this study, a fingerprint-activity relationship modeling between chemical fingerprints and antirheumatic activity was established, and multivariate statistical analysis was used to evaluate the quality of Taxilli Herba (TH) from different hosts. Characteristic fingerprints of 20 batches of TH samples were generated by high-performance liquid chromatography coupled with triple quadrupole-time of flight tandem mass spectrometry (HPLC-Triple TOF-MS/MS), and the similarity analysis was calculated based on thirteen common characteristic peaks by hierarchical clustering analysis (HCA). Subsequently, nine efficacy markers were discovered by combining fingerprints and antirheumatic activity through grey correlation analysis (GCA) and bivariate correlation analysis (BCA). Meanwhile, the content of 5 constituents in 9 markers was determined by high-performance liquid chromatography coupled with triple quadrupole-linear ion trap tandem mass spectrometry (HPLC-QTRAP-MS/MS). The comprehensive quality of TH was assessed using multivariate statistical analysis, including principal components analysis (PCA) and technique for order preference by similarity to ideal solution (TOPSIS). The results showed that a high dose of TH extract could markedly ameliorate arthritis damage compared to other doses, with flavonoids playing an important role in the antirheumatic activity. The comprehensive quality of samples from Morus alba L. (SS) was superior to those from Liquidambar formosana Hance (FXS). The present study will demonstrate the markers associated with efficacy, and provide an applicable strategy for more comprehensive quality control and evaluation of TH. 相似文献
62.
An investigation has been carried out into the usefulness of the spectral subtraction technique in analyzing the infrared spectra of the clathrates of quinol and of Dianin's compound. Due to the flexibility of the quinol host lattice, it is not advisable to use guest-free -quinol as the reference if the host lattice in the clathrate is considerably distorted, as it is in the CH3CN clathrate. In this case it is advisable to use another clathrate as the reference provided that the spectrum of the new reference does not contain guest bands in the region of interest. The Dianin's compound host lattice is less flexible than that of quinol, and guest-free Dianin's compound can be used as the reference irrespective of the size of the guest molecule. With both clathrates the spectral subtraction technique has revealed guest molecule bands which were previously obscured by host lattice bands.Dedicated to Professor H. M. Powell. 相似文献
63.
64.
Synthesis, characterization and thermal properties of novel epoxy containing silicon and phosphorus nanocomposites by sol-gel method 总被引:3,自引:0,他引:3
Organic-inorganic hybrids were prepared using diglycidyl ether of bisphenol A (DGEBA) type epoxy and tetraethoxysilane via the sol-gel process. The DGEBA type epoxy was modified by a coupling agent to improve the compatibility of the organic and inorganic phases. The sol-gel technique was used successfully to incorporate silicon and phosphorus into the network of hybrids increasing flame retardance.Fourier transform infrared spectroscopy and 29Si nuclear magnetic resonance spectroscopy were used to characterize the structure of the hybrids. In condensed siloxane species for TEOS, silicon atoms through mono-, di-, tri-, and tetra-substituted siloxane bonds are designated as Q1, Q2, Q3, Q4, respectively. For 3-isocyanatopropyltriethoxysilane and diethylphosphatoethyltriethoxysilane, mono-, di-, tri-, tetra-substituted siloxane bonds are designated as T1, T2, T3. Results revealed that Q4, Q3, T3 are the major environments forming a network structure. The morphology of the ceramer was examined by scanning electron microscopy and Si mapping. Particle sizes were below 100 nm. The hybrids were nanocomposites. The char yield of pure epoxy resin was 14.8 wt.% and that of modified epoxy nanocomposite was 31 wt.% at 800 °C. A higher char yield enhances the flame retardance. Values of limiting oxygen index of pure epoxy and modified epoxy nanocomposites are 24 and 32, respectively, indicating that modified epoxy nanocomposites possess better flame retardance than the pure epoxy resin. 相似文献
65.
The binding constants, K′, for the reaction between some alkyldimethylbenzylammonium bromide homologues (alkyl = methyl, ethyl, propyl, butyl, hexyl,
decyl, and dodecyl, respectively) and β-cyclodextrin in water at 25.0 ± 0.1 ∘C have been determined, by applying the spectral displacement technique with phenolphthalein as the displacing anion. It has
been shown that the ln K′ values increase linearly with the number of carbon atoms in the alkyl chain for the salts whose alkyl chain has at least
four carbon atoms. The ln K′ values estimated for the parent compound benzyltrimetylammonium bromide and its two nearest homologues are distinctly lower
than might be expected by extrapolation of the linear relation found for the higher homologues. Assuming that it is the organic
cation that undergoes association with β-cyclodextrin, then one may suppose that a change occurs in the mode of inclusion of the cation upon passing to higher homologues.
In the case of the lighter homologues, it is the phenylene group that undergoes inclusion. This model of inclusion is confirmed
by analysis of rotating-frame overhauser effect spectroscopy (ROESY) spectra. 相似文献
66.
Amedeo Caflisch 《Journal of computer-aided molecular design》1996,10(5):372-396
Summary A new method is presented for computer-aided ligand design by combinatorial selection of fragments that bind favorably to a macromolecular target of known three-dimensional structure. Firstly, the multiple-copy simultaneous-search procedure (MCSS) is used to exhaustively search for optimal positions and orientations of functional groups on the surface of the macromolecule (enzyme or receptor fragment). The MCSS minima are then sorted according to an approximated binding free energy, whose solvation component is expressed as a sum of separate electrostatic and nonpolar contributions. The electrostatic solvation energy is calculated by the numerical solution of the linearized Poisson-Boltzmann equation, while the nonpolar contribution to the binding free energy is assumed to be proportional to the loss in solvent-accessible surface area. The program developed for computational combinatorial ligand design (CCLD) allows the fast and automatic generation of a multitude of highly diverse compounds, by connecting in a combinatorial fashion the functional groups in their minimized positions. The fragments are linked as two atoms may be either fused, or connected by a covalent bond or a small linker unit. To avoid the combinatorial explosion problem, pruning of the growing ligand is performed according to the average value of the approximated binding free energy of its fragments. The method is illustrated here by constructing candidate ligands for the active site of human -thrombin. The MCSS minima with favorable binding free energy reproduce the interaction patterns of known inhibitors. Starting from these fragments, CCLD generates a set of compounds that are closely related to high-affinity thrombin inhibitors. In addition, putative ligands with novel binding motifs are suggested. Probable implications of the MCSS-CCLD approach for the evolving scenario of drug discovery are discussed. 相似文献
67.
Summary The effect of composition and flow rate of the mobile phase on the HPLC separation of hydrogenated buckminsterfullerene (C60Hn n=2–38) was investigated on BuckySep column. Toluene was used as the basic solvent and hexane, heptane, cyclohexane, THF,
acetonitrile, acetone, ethanol and 2-propanol as co-solvents. The fraction of co-solvents was varied 10–80%, and the flow
rate 1–0.1 mL min−1. Toluene-acetonitrile 65∶35 and toluene-acetone 50∶50 provided the best separation. Under the best conditions complete separation
of C60H2 and almost complete separation of the four most abundant isomers of C60H4 were achieved. Separation of derivatives with higher hydrogen content was very poor.
Presented at: Balaton Symposium on High-Performance Separation Methods, Siófok, Hungary, September 3–5, 1997 相似文献
68.
分体插接式光纤光栅应变片设计与实现 总被引:1,自引:0,他引:1
提出一种适合作为二次变换元件使用的通用型应变传感预制结构——光纤光栅应变片.它以裸Bragg光栅为研究对象,采用分体式设计方法把敏感光栅与连接光纤分别封装于独立的基体中,并通过两个基体相互之间的插入实现了Bragg光栅与测量光路的机械连接.理论分析和实验研究表明:光纤光栅应变片具有与Bragg光栅相同的反射谱,其测量线性度好,灵敏度高,温度误差则随被测试件性质不同而变化,当试件材料与基底材料一致时,温度误差可以忽略. 相似文献
69.
70.
为加快张量积型Said-Ball曲面渐近迭代逼近法的收敛速度,探讨了张量积型Said-Ball曲面渐近迭代逼近法的预处理技术。首先利用对角补偿约化技术构造了预处理子,然后结合矩阵Kronecker积性质,采取预处理渐近迭代逼近法求解张量积型Said-Ball曲面。为进一步降低计算量并提高算法的稳定性,利用广义极小残差法求解预处理方程,得到预处理渐近迭代逼近法的非精确求解方法。分析了预处理渐近迭代逼近法及非精确求解方法的收敛性。最后用数值实例说明预处理子能大大减小迭代矩阵的谱半径,令预处理技术及其非精确求解方法的计算效率明显提高。此外,由于对角补偿预处理子能改善配置矩阵的谱分布,因此也可用于对广义极小残差法的预处理,以改善其收敛性。 相似文献