摘要：
The classical traditional Chinese formulation Liuwei Dihuang, shown to have clinical efficacy for "nourishing kidney-yin" in traditional Chinese medicine, has been used for thousands of years in China. Little attention, however, has been paid to quality control methods for this formulation. Hence, a rapid and sensitive analytical technique is urgently needed for the evaluation Liuwei Dihuang preparations to assess its quality and pharmacological functionality. In this study, an ultra high performance liquid chromatography dual-wavelength method was developed to simultaneously determine eleven constituents in Liuwei Dihuang preparations. This robust approach provided a fast and comprehensive quantitative determination of the major bioactive markers within Liuwei Dihuang preparations. To distinguish four dosage forms of Liuwei Dihuang preparations, a random forest technique was applied on the spectrometric fingerprint data obtained. This combination approach of chromatographic techniques and data analyses might serve as a rapid and efficient tool to ensure the quality of Liuwei Dihuang preparations and other Chinese medicinal formulations and can support quality control and scientific research into the pharmacological potential for these formulations. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.
作者机构：
[Lu, Hongmei; Fan, Wei; Wang, Xi] Cent South Univ, Coll Chem & Chem Engn, Changsha 410083, Hunan, Peoples R China.;[Huang, Jianhua] Hunan Univ Chinese Med, Dept Pharmaceut, Changsha 410208, Hunan, Peoples R China.
通讯机构：
[Lu, Hongmei] C;Cent South Univ, Coll Chem & Chem Engn, Changsha 410083, Hunan, Peoples R China.
摘要：
In this study, an approach based on near-infrared spectroscopy (NIRS), ultraviolet-visible spectroscopy (UV-Vis) and chemometric algorithms was developed for discrimination among five varieties of green tea, and further estimation of the total polyphenol content (TPC) in these tea varieties. Principal component analysis (PCA) and the random forest (RF) pattern recognition technique were used to classify these samples. Based on the joint information from the NIR and UV-Vis spectra, a successful classification model was established with RF. The classification accuracy was 96%. Furthermore, a partial least-squares regression (PLSR) model based on the NIR spectra and TPC values measured by the UV-Vis reference method was constructed for rapid analysis of the TPC in these tea samples. The values of RMSECV, RMSEC, and RMSEP were 0.3578, 0.1775 and 0.2693, respectively. The correction coefficients for the calibration and prediction set were 0.9966 and 0.9864, respectively. These results demonstrated that the proposed method can be efficiently utilized for fast, accurate, economic analysis of green tea.
作者机构：
[刘宏伟; 李坦平] Department of Material and Chemical Engineering, Hunan Institute of Technology, Hengyang, China;[黄建华] School of Pharmacy, Hunan University of Chinese Medicine, Changsha, China;[谢华林] College of Chemistry and Chemical Engineering, Yangtze Normal University, Fuling, China
期刊：
Journal of Physical Chemistry A,2015年119(29):8216-8224 ISSN：1089-5639
通讯作者：
Rong, Chunying
作者机构：
[Wu, Wenjie; Huang, Ying] Hunan Univ Chinese Med, Sch Pharm, Changsha 410208, Hunan, Peoples R China.;[Rong, Chunying; Wu, Zemin; Liu, Shubin] Hunan Normal Univ, Key Lab Chem Biol & Tradit Chinese Med Res, Minist Educ China, Coll Chem & Chem Engn, Changsha 410081, Hunan, Peoples R China.;[Rong, Chunying] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada.;[Lu, Tian] Beijing Kein Res Ctr Nat Sci, Beijing 100022, Peoples R China.;[Liu, Shubin] Univ N Carolina, Ctr Res Comp, Chapel Hill, NC 27599 USA.
通讯机构：
[Rong, Chunying] H;Hunan Normal Univ, Key Lab Chem Biol & Tradit Chinese Med Res, Minist Educ China, Coll Chem & Chem Engn, Changsha 410081, Hunan, Peoples R China.
摘要：
The electrophilic aromatic substitution for nitration, halogenation, sulfonation, and acylation is a vastly important category of chemical transformation. Its reactivity and regioselectivity is predominantly determined by nucleophilicity of carbon atoms on the aromatic ring, which in return is immensely influenced by the group that is attached to the aromatic ring a priori. In this work, taking advantage of recent developments in quantifying nucleophilicity (electrophilicity) with descriptors from the information-theoretic approach in density functional reactivity theory, we examine the reactivity properties of this reaction system from three perspectives. These include scaling patterns of information-theoretic quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy and information gain at both molecular and atomic levels, quantitative predictions of the barrier height with both Hirshfeld charge and information gain, and energetic decomposition analyses of the barrier height for the reactions. To that end, we focused in this work on the identity reaction of the monosubstituted-benzene molecule reacting with hydrogen fluoride using boron trifluoride as the catalyst in the gas phase. We also considered 19 substituting groups, 9 of which are ortho/para directing and the other 9 meta directing, besides the case of R = -H. Similar scaling patterns for these information-theoretic quantities found for stable species elsewhere were disclosed for these reactions systems. We also unveiled novel scaling patterns for information gain at the atomic level. The barrier height of the reactions can reliably be predicted by using both the Hirshfeld charge and information gain at the regioselective carbon atom. The energy decomposition analysis ensued yields an unambiguous picture about the origin of the barrier height, where we showed that it is the electrostatic interaction that plays the dominant role, while the roles played by exchange-correlation and steric effects are minor but indispensable. Results obtained in this work should shed new light for better understanding of the factors governing the reactivity for this class of reactions and assisting ongoing efforts for the design of new and more efficient catalysts for such kind of transformations.
作者机构：
[彭东明; 刘艳飞; 王晓红; 张姗姗; 张航] School of Chemistry and Chemical Engineering, Central South University, Changsha, China;[刘珍宝] School of Pharmacy, Central South University, Changsha, China;[尹伟成; 彭东明] School of Pharmacy, Hunan University of Chinese Medicine, Changsha, China
通讯机构：
School of Chemistry and Chemical Engineering, Central South University, Changsha, China
作者机构：
[王群; 杨媛; 曹庸; 陈雪香; 李俊] College of Food Science, South China Agriculture University, Guangzhou, China;[欧阳文] School of Pharmacy, Hunan University of Traditional Chinese Medicine, Changsha, China
通讯机构：
College of Food Science, South China Agriculture University, Guangzhou, China
作者机构：
[彭东明; 刘艳飞; 王晓红; 张航] School of Chemistry and Chemical Engineering, Central South University, Changsha, China;[彭东明] School of Pharmacy, Hunan University of Chinese Medicine, Changsha, China
通讯机构：
School of Chemistry and Chemical Engineering, Central South University, Changsha, China
作者机构：
[黎继烈; 钟海雁; 李忠海; 丁丽霞] Key Laboratory of Non-wood Forest Nurturing and protection of Ministry of Education, Central South University of Forestry and Technology, Changsha 410004, China;[崔培梧] College of Pharmaceutical Science, Hunan University of Chinese Medicine, Changsha 410208, China;[胡铁] Guangzhou Maritime Institute, Guangzhou 510725, China
通讯机构：
Key Laboratory of Non-wood Forest Nurturing and protection of Ministry of Education, Central South University of Forestry and Technology, China
作者机构：
[Xie Xia; Dai Ling; Liu Heng-yan; Liu Xiang-qian] Hunan Univ Chinese Med, Hunan Key Lab Tradit Chinese Med Modernizat, Sch Pharm, Changsha 410208, Hunan, Peoples R China.
通讯机构：
[Liu Xiang-qian] H;Hunan Univ Chinese Med, Hunan Key Lab Tradit Chinese Med Modernizat, Sch Pharm, Changsha 410208, Hunan, Peoples R China.
关键词：
Acanthopanax gracilistylus W. W. Smith (AGS);acankoreanogenin;central composite design-response surface methodology;extraction in combination hydrolysis in situ
作者机构：
[杜方麓; 欧阳文] School of Pharmacy, Hunan University of Chinese Medicine, Changsha , China;[曹庸; 陈雪香] College of Food Science, South China Agricultural University, Guangzhou , China
通讯机构：
College of Food Science, South China Agricultural University, Guangzhou, China
作者机构：
[Zeng, Weilan; Dang, Pan; Zhang, Xiaoyun; Liang, Yun] Hunan Normal Univ, Natl & Local Joint Engn Lab New Petrochem Mat & F, Key Lab Chem Biol & Tradit Chinese Med Res, Minist Educ, Changsha 410081, Hunan, Peoples R China.;[Peng, Caiyun] Hunan Univ Chinese Med, Sch Pharmaceut Sci, Changsha 410208, Hunan, Peoples R China.
通讯机构：
[Liang, Yun] H;Hunan Normal Univ, Natl & Local Joint Engn Lab New Petrochem Mat & F, Key Lab Chem Biol & Tradit Chinese Med Res, Minist Educ, Changsha 410081, Hunan, Peoples R China.
摘要：
An efficient copper-catalyzed method for the synthesis of a variety of 2-aminobenzothiazoles has been developed. The reaction proceeded from carbodiimide and sodium hydrosulfide via a tandem reaction in the presence of copper(II) trifluoromethanesulfonate to afford the corresponding 2-aminobenzothiazole derivatives in good to perfect yields.
作者机构：
[刘恒言; 刘向前; 李芝; 戴玲] School of Pharmacy, Hunan University of Chinese Medicine, Changsha 410208, China;[刘向前; 邹亲朋] Department of Pharmaceutical Engineering, Central South University, Changsha 410083, China
通讯机构：
School of Pharmacy, Hunan University of Chinese Medicine, China
