Computational investigation on the molecular structure and chemical reactivity of a traditional Chinese medicine extract MK-1 molecule

MK-1 molecule(C_(16)H_(16)O_(2)),the simplest structure of vitamin K(VK)compound family,is an extract from traditional Chinese medicine Cymbopogon distans(Nees ex Steud.)Wats(Chinese name YunXiangCao),which has attracted a great deal of attention in recent years due to its antiasthmatic,antitussives and expectorant effects.To investigate the molecular structure and chemical reactivity of MK-1 molecule,computational investigations on six conformational minima structures were carried out at the MP2/6-311++G(2d,2p)level of theory.Several local reactivity descriptors including condensed Fukui function,average local ionization energy,and molecular electrostatic potential on each individual atom were determined to predict the intrinsic reactivity of MK-1 molecule.

A Systematic Review on Chemical Constituents of Suanzaoren Decoction, a Traditional Chinese Medicine Prescription

Traditional Chinese Medicine prescription Suanzaoren decoction (SZRD) is composed of Ziziphi Spinosae Semen, Chuanxiong Rhizoma, Anemarrhenae rhizoma, Poria and Licorice. It was used to treat central nervous system diseases such as insomnia and anxiety for thousands of years. This paper aims to systematically understand varieties and quantities of compounds and clarify chemical components of SZRD, subsequently to further provide the reference for phytochemistry and pharmacology researches of SZRD. Our results showed that SZRD contained 145 components, including flavonoids, triterpenoids, steroids, coumarins, phthalides, and volatile oils, etc., while five-single herbs contain 1104 components. Only in terms of compound number, there were 80 common components in SZRD and its five herbs, which accounted for 6.8% of total compounds in all 5 herbs and 55.2% of compounds in SZRD. The components of SZRD were not simply the sum of one in every single herb. It is necessary to perform parallel studies among SZRD and its herbs. This review discussed the problems that existed in the chemical research of SZRD and pointed out the direction for its further research.

Computer Handling of Chemical and Biological Data of Traditional Chinese Medicines

A specialty database has been established at The Hong Kong University of Science and Technology to handle the chemical and biological data of medicinal plants and other natural products from scientific literatures. Designed as a relational system capable of analyzing, comparing, and correlating data, the system can retrieve information in assimilated tabular formats. The database can provide information supports to researchers in the fields of medicinal chemistry, biochemistry, pharmacology, botany and other disciplines of natural products research.

Advances in Pharmacological Research on Active Components of Traditional Chinese Medicine in the Treatment of Inflammatory Bowel Disease-related Bowel Cancer

In recent years,with the modern development of traditional medicine,the research on the treatment of inflammatory bowel disease and bowel cancer is increasingly deep.This paper reviews the pharmacological research progress of flavonoids,alkaloids,polyphenols,polysaccharides,steroids and saponins in the treatment of inflammatory bowel disease and canceration.

Screening potential mitochondria-targeting compounds from traditional Chinese medicines using a mitochondria-based centrifugal ultrafiltration/liquid chromatography/mass spectrometry method

Mitochondria regulate numerous crucial cell processes, including energy production, apoptotic cell death, oxidative stress, calcium homeostasis and lipid metabolism. Here, we applied an efficient mitochondria-based centrifugal ultrafiltration/liquid chromatography/mass spectrometry（LC/MS） method,also known as screening method for mitochondria-targeted bioactive constituents（SM-MBC）. This method allowed searching natural mitochondria-targeting compounds from traditional Chinese medicines（TCMs）, including Puerariae Radix（PR） and Chuanxiong Radix（CR）. A total of 23 active compounds were successfully discovered from the two TCMs extracts. Among these 23 hit compounds, 17 were identified by LC/MS, 12 of which were novel mitochondria-targeting compounds. Among these, 6 active compounds were analyzed in vitro for pharmacological tests and found able to affect mitochondrial functions. We also investigated the effects of the hit compounds on Hep G2 cell proliferation and on loss of cardiomyocyte viability induced by hypoxia/reoxygenation injury. The results obtained are useful for in-depth understanding of mechanisms underlying TCMs therapeutic effects at mitochondria level and for developing novel potential drugs using TCMs as lead compounds. Finally, we showed that SM-MBC was an efficient protocol for the rapid screening of mitochondria-targeting constituents from complex samples such as PR and CR extracts.

基于UPLC-Q-TOF-MS的参芪扶正注射液主要成分鉴定及其治疗三阴性乳腺癌的网络药理学研究

目的 应用超高效液相色谱串联四极杆飞行时间质谱联用(UPLC-Q-TOF-MS)技术和网络药理学方法,鉴定参芪扶正注射液的主要成分,探究其治疗三阴性乳腺癌(TNBC)的作用机制,为其药效物质基础研究提供依据。方法 (1)参芪扶正注射液主要成分鉴定:采用UPLC-Q-TOF-MS技术,结合天然产物高分辨质谱数据库及相关文献,明确参芪扶正注射液的主要成分。(2)网络药理学研究:基于中药系统药理学数据库与分析平台(TCMSP)、中草药化合物蛋白质靶标数据库(HIT)、有机小分子生物活性数据库(PubChem)、化合物靶点预测平台(Swiss Target Prediction)、本草组鉴数据库(HERB)获取参芪扶正注射液主要成分的潜在靶点,利用人类基因综合数据库(GeneCards)、在线人类孟德尔遗传数据库(OMIM)、治疗靶点数据库(TTD)获得TNBC疾病潜在靶点,二者相结合得到参芪扶正注射液治疗TNBC的潜在靶点;运用蛋白互作关系数据库(STRING)平台、Cytoscape 3.9.1软件构建蛋白互作网络图并进行网络拓扑分析,获得参芪扶正注射液治疗TNBC的关键靶点;运用R语言进行京都基因与基因组百科全书(KEGG)通路富集分析。(3)动物实验验证:制备异种移植瘤乳腺癌小鼠模型,分为模型组与参芪扶正注射液低、中、高剂量(20、40、60 mL/kg)组,干预4周后取肿瘤组织,运用Western blot方法检测肿瘤组织中磷酸化磷脂肌醇3激酶(p-PI3K)、磷脂肌醇3激酶(PI3K)、P-糖蛋白(P-gp)、乳腺癌耐药蛋白(ABCG2)表达情况,并对预测潜在靶点进行实验验证。结果 (1)参芪扶正注射液的主要成分为党参炔苷、鸟苷、毛蕊异黄酮苷、壬二酸、黄芪甲苷、美迪紫檀苷等。(2)网络药理学研究结果显示,参芪扶正注射液的主要成分主要作用于肿瘤蛋白p53(TP53)、白介素-2(IL-2)、白介素-6(IL-6)、白介素-10(IL-10)、己糖激酶2(HK2)、缺氧诱导因子1亚基α(HIF1A)、半胱氨酸天冬氨酸蛋白酶9(CASP9)、ABCG2、ATP结合盒转运体B1(ABCB1)、原癌基因(MYC)等关键靶点,调控磷脂酰肌醇3-激酶/蛋白激酶B(PI3K/Akt)、缺氧诱导因子-1(HIF-1)、T细胞受体等信号通路。(3)动物实验验证结果显示,参芪扶正注射液降低了实验动物肿瘤组织中p-PI3K水平,抑制了P-gp和ABCG2的表达。结论 参芪扶正注射液中的主要成分为党参炔苷、鸟苷、毛蕊异黄酮苷、壬二酸、黄芪甲苷、美迪紫檀苷等,其抗TNBC的作用机制与其通过调控PI3K信号通路和调节耐药相关蛋白表达有关。

Characterization of multiple chemical components of GuiLingJi by UHPLC-MS and ^(1)H NMR analysis

GuiLingJi(GLJ),a classic traditional Chinese medicine(TCM)formula,is composed of over 20 herbs,according to the Pharmacopeia of the People's Republic of China.Owing to its various activities,GLJ has been used in clinical settings for more than 400 years in China.However,the ambiguous chemical material basis limits the development of studies on the quality control and pharmacological mechanisms of GLJ.Therefore,comprehensive characterization of the multiple chemical components of GLJ is of great significance for the modernization of this formula.Given the great variety of herbs in GLJ,both UHPLCMS and ^(1)H NMR techniques were employed in this study.In addition,solvent extraction with different polarities was used to eliminate signal interference and the concentration of trace components.A variety of MS analytic methods were also used,including implementation of a self-built compound database,diagnostic ion filtering,mass defect filtering,and Compound Discoverer 3.0 analysis software.Based on the above strategies,a total of 150 compounds were identified,including 5 amino acids,13 phenolic acids and glycosides,11 coumarins,72 flavones,20 triterpenoid and triterpenoid saponins,23 fatty acids,and 6 other compounds.Moreover,13 compounds were identified by ^(1)H NMR spectroscopy.The UHPLC-MS and ^(1)H NMR results supported and complemented each other.This strategy provides a rapid approach to analyzing and identifying the chemical composition of Chinese herbal prescriptions.The current study provides basis for further research on the quality control and pharmacological mechanism of GLJ.

The traditional Chinese medicines treat chronic heart failure and their main bioactive constituents and mechanisms

Chronic heart failure(CHF)is a severe public health problem with increasing morbidity and mortality,any treatment targeting a single session is insufficient to tackle this.CHF is characterized by reduced cardiac output resulting from neurohumoral dysregulation and cardiac remodeling,which might be related to oxidative stress,inflammation,endoplasmic reticulum stress,apoptosis,autophagy,mitochondrial function,and angiogenesis.These molecular mechanisms interact with each other through crosstalk.Historically,Chinese medicinal herbs have been widely applied in the treatment of CHF,and therapeutic effects of Chinese medicinal herbs and their ingredients have been scientifically confirmed over the past decades.Traditional Chinese medicine(TCM)with multiple components can confront the different pathogenesis of CHF through multiple targets.This review analyzes commonly used TCM patent drugs and TCM decoctions that are applicable to different stages of CHF based on clinical trials.Diverse bioactive ingredients in Chinese medicinal herbs have been found to treat CHF via multiple molecular mechanisms.This review comprehensively covers the key works on the effects and underlying mechanisms of TCM,herbal ingredients and synergistic effects of constituent compatibility in treating CHF,providing additional ideas to address this threat.

Dendrobium nobile Lindl:A Review on Its Chemical Constituents and Pharmacological Effects

Dendrobium nobile Lindl (D. nobile), a well-known precious herb, has a long history of use as a medicine and health food in China. Phytochemically, D. nobile has been found to contain various bioactive compounds, such as alkaloids, bibenzyl, phenanthrene, phenylpropanoids, and polysaccharides. Its medicinal applications are closely correlated to its diverse pharmacological activities, including antitumor, anti-inflammatory, nervous system protective, antifatigue, hypoglycemic, and hypolipidemic actions. In this review, we provide a comprehensive summary of the main chemical constituents and pharmacological activities of D. nobile, as well as the underlying molecular mechanisms for its bioactivities. It is expected that this review will provide a helpful scientific reference for the development and use of D. nobile.

Integrated Systems Biology and Chemical Biology Approach to Exploring Mechanisms of Traditional Chinese Medicines

After thousands of years of development, traditional Chinese medicines （TCMs） have evolved into a complete scientific system characterized by multiple components, targets, and pathways, which mediates numerous pharmacological activities and efficacies. The development of ＂-omics＂ technology, including systems biology and network pharmacology, has enabled the illustration of TCMs from a more systematic view. Although the network adequately reflects the overall philosophy of TCMs, its complexity hinders the relevant research to a hover. In addition, the strategies involved appear to be in contrast to the original concise and efficacious disease therapy oriented focus on classic Chinese material medica （CMM）. Based on the established holistic view and reductionism, in this review, we discuss an integrated systems biology and chemical biology research approach that will facilitate and accelerate the understanding of the mechanisms of TCMs. Furthermore, we are optimistic that it will elucidate the associated interactions between active natural products and their targets, and ultimately improve the strategies for complex disease therapies.

从五体理论探讨慢性踝关节不稳

慢性踝关节不稳即陈旧性踝关节扭伤,属于“筋伤病”的范畴,多由急性踝关节扭伤疾病失治、误治所致,该病及其所致的并发症通常导致踝关节运动功能严重受限,生活质量大幅下降。五体层次结构是《内经》人体结构理论躯体部分的主体框架,与人体运动机能密切相关,踝关节不稳的发病过程和临床表现涉及中医五体病机的演变,故笔者试从五体理论出发,探讨和阐述慢性踝关节不稳的发病机制、治疗进展,发现在五体理论指导下,无论是传统中医疗法,或是将其与西医治疗手段相结合,均可对CAI产生良好疗效。

蛇葡萄属药用植物亲缘学研究

蛇葡萄属(Ampelopsis Michaux)植物为多年生木本藤蔓植物,全世界有30余种,中国有17种,大部分为中国特有,多具有传统药用价值,可作茶饮。基于系统进化关系和形态学相似性,近期蛇葡萄属中具羽状复叶的种从该属中分出,成立牛果藤属(Nekemias Raf),但这需要更多证据,特别是植物化学方面的证据支持。对蛇葡萄属植物亲缘关系、化学成分和药理活性进行归纳总结,并对其药用亲缘学进行探讨。蛇葡萄属中含有丰富的黄酮类化合物,但其主要种类存在差异,具羽状复叶的蛇葡萄种富含二氢杨梅素、杨梅素等类黄酮物质,而其余蛇葡萄属植物则检测到了白藜芦醇、儿茶素等酚酸类物质。这些化合物具有抗肿瘤、保肝、抗菌等活性,可与传统功效相关联。对蛇葡萄属植物的药用亲缘关系进行初步探讨,可为该属植物的资源保护和进一步开发提供参考。

Plant Tissue Culture and Biosynthesis Provide a Fast Way to Produce Active Constituents of Traditional Chinese Medicines

The plant kingdom has provided literally thousands of natural products with widely diverse chemical structures and a vast array of biological activities.Many of them have seen subsequent application in discovery of new druids and the pharmaceutical industry and clinical therapeutic application.

中药辐照灭菌研究进展

灭菌是中药生产的关键环节之一,更是确保中药安全、有效、质量可控的重要因素。传统灭菌技术如湿热灭菌等在诸多情况下因自身固有的缺点而受到限制。相比之下,辐照灭菌法凭借其快捷、高效、杀菌力强以及成本低等优势,日益受到人们的关注。然而,由于辐照具有放射性及强穿透性,中药化学成分复杂,在经一定剂量辐射后,其化学成分与药理活性等可能会发生变化。但目前,对于中药辐照灭菌后化学成分变化、有效性和安全性尚缺乏系统研究。本文结合近年来60Co-γ射线和电子束辐照灭菌在中药灭菌研究的现状,综述辐照对中药有效性的影响、辐照的检测方法以及安全性评价等,以期为后续中药辐照灭菌的应用提供一定的参考。

QUALITY CONTROL OF TRADITIONAL CHINESE MEDICINES: INVESTIGATION ON CHEMICAL MARKERS

Traditional Chinese medicines(TCMs)have played an important role in the treatment of diseases for thousands of years.With the rise of the combination therapy for multi-gene diseases,TCMs attracted more attentions gradually.However,TCMs is a complex system which could contain tens,or even hundreds of compounds.Selection of chemical markers is thus a key to the

真菌发酵对中药化学成分的转化及应用研究进展

真菌发酵可以使中药化学成分发生糖基化、羟基化、甲基化等多种化学反应,并产生丰富的次生代谢产物,具有效率高、条件温和、选择性强、不污染环境、反应类型多等优势,但发酵过程的稳定性和可控性一直是个难题。该文概括了中药发酵技术及常用于发酵中药的真菌,综述了中药化学成分(黄酮、生物碱、甾体、萜类、醌类、苯丙素)的转化机制,并总结了真菌发酵中药常见菌种在中药成分转化中的应用,为后续合理利用真菌进行中药成分研究与开发提供参考依据。

HPLC-Q-TOF-MS/MS法检测降压类中成药中非法添加的24种化学物质

目的：建立检测降压类中成药中非法添加的24种化学物质的方法。方法：采用高效液相色谱-飞行时间串联质谱法。色谱条件：色谱柱为Agilent Poroshell 120 EC-C18,流动相为0.05%甲酸溶液-甲醇（梯度洗脱）,流速为0.3 ml/min,柱温为30℃,进样量为5μl。质谱条件：离子源为电喷雾电离源,毛细管电压为4.0 k V,毛细管出口电压为135 V,锥孔电压为65 V,脱溶剂温度为350℃,干燥气流速为10 L/min,雾化器压力为40 psi,碰撞能量为8-45 V,扫描范围为m/z 100-1 700,检测方式为正离子模式（ESI＋）。结果：卡托普利、硝苯地平、氢氯噻嗪、盐酸可乐定、利血平检测质量浓度线性范围为2.0-32μg/L,苯磺酸氨氯地平、非洛地平、缬沙坦、拉西地平、坎地沙坦酯检测质量浓度线性范围为3.0-48μg/L,其余14种化学物质检测质量浓度线性范围为2.5-40μg/L（r≥0.995 9）;定量限≤2.944 1 ng,检测限≤0.988 5 ng;精密度、稳定性、重复性试验的RSD≤5.1%;回收率为81.5%-115.5%（RSD=1.81%-4.86%,n=9）。结论：该方法专属性强、灵敏度高、简便快捷,适用于降压类中成药中非法添加化学物质的检测。

2D-LC/MS技术在中药分析中的应用

2D-LC/MS技术具有强大的分离能力和分辨率,且分析速度快、灵敏度高,能够提供化合物的精确质量数及碎片结构信息,可有效解决中药复杂体系中共洗脱及微量成分无法表征鉴定的问题,在中药分析领域具有良好的应用前景。本文简要综述了2D-LC/MS技术的特点及其在中药化学成分分析和鉴定中的应用,为今后2D-LC/MS技术在中药研究中发挥更大的作用提供参考。

生物活性测定法在中药质量控制应用中的研究进展

生物活性测定法可以有效保障中药的有效性和安全性,在中药质量检测中有良好的应用前景,同时可以和其他质量检测方法联合应用,建立多元化的中药质量控制模式。但生物活性测定法也存在一定的不足,面临许多的挑战,需要进一步的探索和发展。本文在介绍生物活性测定法基本内容的基础上,通过查找和阅读国内外相关文献,讨论生物活性测定法相较于化学分析方法和传统感官评价方法在中药质量检测中的优势及应用,以探讨生物活性测定法在中药质量控制中的应用及研究进展。

中药甘松化学成分药理作用及临床应用研究进展

甘松是中国常见的药用植物,历史悠久,其主要化学成分为萜类、黄酮类、挥发油等,对人体心血管、神经、消化及内分泌系统的疾病有显著作用。随着现代药理学的发展,甘松中更多的化学成分被发现,药理作用也不断被开发,临床应用范围也逐步扩大。文章对近年来甘松的化学成分、药理作用及临床应用相关研究作出综述,为甘松的开发应用提供参考依据。