Urinary metabonomics study of Wu-tou-tang and its co-decoction with Pinelliae Rhizoma in adjuvant-induced arthritis rats

Wu-tou-tang was applied to treat rheumatoid arthritis,rheumatic arthritis,and joint pain for thousands of years.Aconiti Radix Cocta is the primary component of Wu-tou-tang,and Aconiti Radix and Pinelliae Rhizoma is one of the famous combination taboos in traditional Chinese medicine.A urinary metabonomics method based on the ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS) had been established to quantify the changes of the endogenous metabolites in the urine of adjuvant-induced arthritis rats treated by Wutou-tang and Wu-tou-tang and Pinelliae Rhizoma(WP) co-decoctions.There was a clear separation between Wu-tou-tang and WP co-decoction treated groups in the PCA model.16 potential biomarkers had been identified which correlated with how Pinelliae Rhizoma influenced the therapeutic effect made by Wu-tou-tang.Results showed that it could reduce the therapeutic effects or make some side effects when Pinelliae Rhizoma is added in Wu-tou-tang.This is the first time to use metabonomics to investigate the reason of combination taboo.     

Extraction and Crystal Structure of Fucosterol

Crystallography Reports - The compound of fucosterol (C29H48O), an active phytosterol present in many edible marine algae, has been characterized by X-ray diffraction and extensive nuclear magnetic...     

Further Diterpenes from the Seeds of Caesalpinia minax Hance

Three new cassane‐type diterpenes, neocaesalpin AF ( 1 ), neocaesalpin AG ( 2 ), and neocaesalpin AH ( 3 ), were isolated from the seeds of Caesalpinia minax Hance . Their structures were elucidated on the basis of extensive spectroscopic analyses. The partially hydrogenated lactone unit in a tetracyclic cassane diterpene in 2 is rarely encountered in the cassane diterpenes isolated from the genus Caesalpinia. All compounds were evaluated for their in vitro cytotoxic activities against HCT‐8 and MCF‐7 human cancer cell lines.     

A comprehensive application: Molecular docking and network pharmacology for the prediction of bioactive constituents and elucidation of mechanisms of action in component-based Chinese medicine

Traditional Chinese medicine (TCM) has been used for more than 2000 years in China. TCM has received wide attention recently due to its unique charm. At the same time, its main obstacles have attracted wide attention, including vagueness of drug composition and treatment mechanism. With the development of virtual screening technology, more and more Chinese medicine compounds have been studied to discover the potential active components and mechanisms of action. Molecular docking is a computer technology based on structural design. Network pharmacology establishes powerful and comprehensive databases to understand the relationship between TCM and disease network. In this review, emergent uses and applications of two techniques and further superiorities of the two techniques when embarked to boil down into a tidy system were illustrated. A combination of the two provides a theoretical basis and technical support for the construction of modern TCM based on the compatibility of components and accelerates the realization of two basic elements as well, including the clearness of the pharmacodynamic substances and explanation of the effect of TCM.     

Study on the Mechanism of Ionic Liquids Improving the Extraction Efficiency of Essential Oil Based on Experimental Optimization and Density Functional Theory: The Fennel (Foeniculi fructus) Essential Oil Case

In this work, microwave-assisted ionic liquids treatment, followed by hydro-distillation (MILT-HD), as an efficient extraction technology, was used to extract essential oil. The purpose for this was to use multivariate analysis (MVA) models to investigate the effects of potential critical process parameters on the extraction efficiency of essential oil, and explore the mechanism of ionic liquids (ILs). According to the design of experiment (DoE), under optimal process conditions, the extraction efficiency of essential oil was dramatically enhanced, and had low energy demands. Since little is known regarding those mechanisms, according to the non-covalent interaction analysis, the underlying mechanism for ILs improving extraction efficiency was explored based on the density functional theory (DFT). The results showed that ILs could form intense non-covalent bond interaction with cellulose. It helped destroy the network hydrogen bond structure of cellulose in plant cells and caused the essential oils in the cells to be more easily exposed to the extraction solution, thereby accelerating extraction efficiency. Based on this work, it is conducive to understand the MILT-HD process better and gain knowledge of the mechanism of ILs.     

基于正交信号回归法对中试在线近红外定量模型的模型传递研究

模型传递使在特定条件下建立的模型能够应用于新的样品状态、环境条件或仪器状态。本研究在中药金银花中试在线水提过程中,以水提液中的绿原酸含量为研究对象,建立绿原酸含量的近红外定量模型。针对由金银花来源不同带来的模型失效问题,从光谱背景校正的角度出发,提出以KS算法挑选待传递样本中的代表性样本,结合正交信号回归(OSR)光谱背景校正方法,对不同来源样本的近红外光谱进行光谱背景校正,并深入探讨OSR方法实现近红外定量模型在不同来源中试样本间传递的应用原理。经模型传递后,模型对新批次样本预测的RSEP由14.91%下降到7.11%,RPD由2.95上升到5.36,预测准确度明显提高。实验证明,选择代表性样本的KS算法结合OSR光谱背景校正的模型传递方法不仅能减小不同来源原料药之间的偶然误差,同时消除了中试制剂过程和算法本身的系统误差,因此能够有效地改善因样本来源差异而造成的模型失效现象。该研究充分阐释了OSR模型传递方法的应用原理,以光谱背景校正与挑选代表性样本回归的方法实现了近红外定量模型在不同来源原料药中试样本之间的模型传递,增强了模型应对原料药批次间变动的能力,提高了模型的稳健性,为多来源原料药中试在线制剂过程中有效成分含量的快速实时监测提供了有效方法。     

Macrocyclic supramolecular biomaterials in anti-cancer therapeutics

Macrocyclic supramolecular complexes demonstrate the dynamic potential to solve global biomedical challenges, a promising cancer treatment modality. The macrocyclic system is an important heterocyclic system widely present in natural products and synthetic molecules. The unique structural feature of macrocyclic supramolecular complexes with desirable donor & acceptor characteristics is beneficial for readily binding with various enzymes and receptors in biological systems through diverse weak interactions, thereby exhibiting broad bioactivities. Macrocyclic-related research and macrocyclic molecules-based medicinal chemistry developments have become rapidly developing areas of study. Numerous macrocyclic-based molecules as clinical drugs have been extensively used in the clinic to treat various diseases with high therapeutic potency. This critically analyzed work systematically reviews current developments of macrocyclic supramolecular complexes-based compounds in the range of medicinal chemistry as anticancer, anti-inflammatory, and other therapeutic agents, together with their potential applications in diagnostics and pathology. This review will be helpful for medicinal chemistry researchers to develop new thoughts in the quest for rational designs of more active and less toxic macrocyclic supramolecular complexes-based medicinal drugs, as well as more effective diagnostic agents and pathologic probes.     

配体结构对NAMI-A衍生物水解机理、速度的影响

制备并用紫外-可见分光光度法研究了trans-[RuCl₄(DMSO)(N-EtIm)][(N-EtIm)H](N-EtIm=N-乙基咪唑)(化合物1)在pH=7.40及5.00,0.15 mol·L^-1 NaCl,37 ℃溶液中的水解机理及动力学。化合物1在pH=7.40的缓冲溶液中发生两步水解脱氯反应(Ⅰ氯水解及Ⅱ氯水解)(分步反应),最终溶液颜色变深形成聚合物。在pH=5.00缓冲溶液中二甲基亚砜(DMSO)水解。其Ⅰ氯、Ⅱ氯水解及DMSO水解反应皆为零级反应。测定了各水解反应表观速率常数K_obs及半衰期t_1/2。化合物1的Ⅰ氯及Ⅱ氯水解反应与NAMI-A相似,而且各水解速度也相差不大,即将推电子的乙基引入咪唑环,对NAMI-A的Ⅰ氯、Ⅱ氯及DMSO水解反应速度影响较小。化合物在酸性溶液中的稳定性明显高于中性溶液。     

豚鼠原发性骨关节炎的关节软骨显微傅里叶变换红外光谱研究

应用显微傅里叶变换红外光谱技术原位分析雌性Hartley豚鼠胫骨关节软骨的化学组成。红外光谱测定包含三种月龄(1月、2月和3月)和3个软骨层次(表层、中层和深层)。结果表明,随着月龄的增加,表层和中层FTIR光谱的主要吸收峰峰位红移,深层吸收峰先红移后蓝移。软骨中胶原蛋白、核酸和蛋白多糖的红外光谱具有如下特征：峰强比I_{1 657}/I_{1 548},I_{1 074}/I_{1 548}和I_{1 074}/I_{1 237}在软骨表层和中层随月龄递降,而在软骨深层2月龄的比值最低。结果符合关节软骨在不同退变阶段化学成分的变化规律,且显微光谱成像技术转化的各月龄胫骨平台二维图像高度符合相应的病理描述。初步研究显示,显微FTIR技术可原位分析不同层次软骨组织的分子组成,能为研究软骨疾病的发病机理提供可靠信息。     

超声药物透入疗法的临床应用进展

本文介绍了超声药物透入疗法的临床应用进展,简要回顾了其发展历程,讨论与评价此种疗法的临床意义,提出了存在不足与今后的发展。