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3D-QSAR study on phenoxy-alkylamine compounds of α_1-adrenoceptor antagonist

中国药理学会临床药理学专业委员会会议暨第十次全国临床药理学学术会议

作者： CHEN Wen-qian~1 HU Yu-hui~1 ZHANG Yan-qing~1 ZHANG Guan-min~1 LI Liang~1 YANG Wei-ning~1 LU Wei~(1,2) 1 Department of Pharmaceutics,School of Pharmaceutical Sciences,Peking University,beijing 100083,china 2 state key lab.of natural and biomimetic drugs,beijing 100083,china

目的：以群体药物动力学原理分析复方冠心Ⅱ不同组成条件对主要组分芍药苷及阿魏酸体内过程的影响。方法：将大鼠随机分组后分别静脉注射芍药苷(PPE)或阿魏酸(FA)提取物水溶液、灌胃给予 PPE 或 FA 水溶液及不同组成的水煎液,HPLC 法测... 详细信息

目的：以群体药物动力学原理分析复方冠心Ⅱ不同组成条件对主要组分芍药苷及阿魏酸体内过程的影响。方法：将大鼠随机分组后分别静脉注射芍药苷(PPE)或阿魏酸(FA)提取物水溶液、灌胃给予 PPE 或 FA 水溶液及不同组成的水煎液,HPLC 法测定血浆中芍药苷和阿魏酸浓度,以非线性混合效应模型(NONMEM)法分别对芍药苷和阿魏酸的血药浓度数据进行群体药物动力学解析。结果：芍药苷的体内药物动力学过程可用吸收相包含一级降解过程的二室口服吸收模型进行表述,参数 CL、V、 CL、V、K和 K分别为0．509 L/h,0．104 L, 0．113 L/h,0．123 L,0．135/h 及0．0135/h;阿魏酸的体内过程可用二室口服吸收模型表述,参数 CL、 V、CL、V,、K 及 F 分别为0．295 L/h、0．025 L、 0．0331 L/h、0．0518 L、0．110/h 及0．40。模型化中对个体间差异进行了估计,并以给药组方因素(DF) 作为固定效应对参数进行了校正。结论：群体药物动力学方法可以用于分析中药复方冠心Ⅱ中组方变化对其中指标成分的体内吸收和分布产生的影响,较以往的方法有一定的优越性。

关键词： paeoniflorin ferulic acid population pharmacokinetics Traditional Chinese Medicine Guanxin Ⅱ

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Chinese Science Bulletin 2001年第4期46卷 303-306页

作者： FANG Hao, LU Jingfen, XIA Lin & ZHANG LineDepartment of Medicinal Chemistry, china Pharmaceutical University, Nanjing 210009, china state key laboratory of natural and biomimetic drugs, beijing Medical University, beijing 100083, china Department of Medicinal Chemistry China Pharmaceutical University Nanjing China state key laboratory of natural and biomimetic drugs Beijing Medical University Beijing China

The study of three-dimensional quantitative structure-activity relationship (3D-QSAR) of DDPH and its derivatives that have been known with their activity parameters has been developed using the comparative molecular field analysis (CoMFA) method. Here, (+)-DDPH crystal structure was selected as the active conformation model and comparisons between the influences of different charge calculation methods and grid setup were conducted. The coefficients of cross-validation (q2) and regression (r2) are 0.481 and 0.997, respectively. The standard error (SE) is 0.102. The research result suggests that the steric field makes more contributions to the activity than the electrostatic field. This model can help us not only in improving our understanding of the receptor-ligand interactions, but also in predicting the activity of derivatives and designing new compounds with better potency.

关键词： CoMFA. α1 -adrenoceptor antagonist.

Some interesting CH_2CH_3 spin systems in several diethyl malonate indene derivatives studied with NMR and molecular modeling

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Science china Chemistry 2009年第7期52卷 937-942页

作者： ZHANG Long1, HE WeiWei1, LIANG YongMin2 & CUI YuXin1 1 state key laboratory of natural and biomimetic drugs, School of Pharmaceutical Sciences, Peking University, beijing 100191, china 2 state key laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000, china state key laboratory of natural and biomimetic drugs School of Pharmaceutical Sciences Peking University Beijing China state key laboratory of Applied Organic Chemistry Lanzhou University Lanzhou China

While studying the electrophilic cyclization of acetylenic malonates in synthesizing malonate indene derivatives with high regio and stereo-selectivity, we found that the CH2 and CH3 protons of two COOCH2CH3 groups in some diethyl malonate indene derivatives showed very interesting spin-spin coupling and signal multiplicity. To explain those phenomena, we synthesized several diethyl malonate indene derivatives, and then used 1H NMR spectra and molecular modeling to investigate the CH2CH3 spin system of these two COOCH2CH3 groups in detail. The results showed that the spin systems of CH3CH2 of the two COOCH2CH3 groups in those compounds may exist in different froms (AMX3, ABX3 and A2X3), and the effect of the aromatic ring induced by the phenyl group at the end of the triple bond is the main reason responsible for those phenomena.

关键词： electrophilic cyclization spin-spin coupling signal multiplicity molecular modeling spin system aromatic ring

Metal binding discrimination of the calmodulin Q41C/K75C mutant on Ca^(2+) and La^(3+)

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Science china Chemistry 2010年第4期53卷 797-806页

作者： XU Kun, YANG XiaoDa & WANG Kui state key laboratory for natural and biomimetic drugs Department of Chemical Biology, School of Pharmaceutical Sciences, Peking University Health Science Center, beijing 100191, china state key laboratory for natural and biomimetic drugs Peking University Health Science Center Beijing China Department of Chemical Biology School of Pharmaceutical Sciences Peking University Health Science Center Beijing China

Calmodulin (CaM) is a multifunctional Ca2+-binding protein regulating the activity of many enzymes in response to fluctuation of the intracellular Ca2+ level. It has been shown that a CaM Q41C/K75C mutant (CaMSS) with a disulfide bond in the N-terminal domain exhibits greatly reduced affinity to Ca2+. In the present study, the experimental results revealed a unique metal binding pattern in CaMSS towards La3+ and Ca2+ separately: the mutant protein binds Ca2+ at site Ⅰ, Ⅲ and IV; however, it binds La3+ at site Ⅰ, Ⅱ and IV. A putative mechanism was proposed which is the conformation of site Ⅱ (or siteⅢ) of CaMSS could be altered and thus loses its metal ion affinity in response to metal binding in the opposite terminal domain possibly through the long range domain interaction. The present work may offer new perspectives for understanding the mechanisms of specific metal ion affinity in CaM and for CaM-based protein design.

关键词： calmodulin lanthanum calcium long range interaction

GLB prevents tumor metastasis of Lewis lung carcinoma by inhibiting tumor adhesion actions

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Acta Pharmacologica Sinica 2005年第7期26卷 881-886页

作者： Yan PAN~2 Qian-liu SONG~2 Yan-hua LIN~2 Ning LU~2 He-ming YU~3 Xue-jun LI~(2,4) 2 Department of Pharmacology,School of Basic Medical Sciences and state key laboratory of natural biomimetic drugs,Peking University,beijing 100083,china 3 National Research Institute for Family Planning,beijing 100081,china Department of Pharmacology School of Basic Medical Sciences and State Key Laboratory of Natural Biomimetic Drugs Peking University Beijing China National Research Institute for Family Planning Beijing China

Aim:To investigate the inhibitory effect of a new compound of GLB on tumormetastasis in vivo and analyze its actions on tumor cell adhesion to clarify ***:The effect of GLB on tumor metastasis was analyzed byLewis lung carcinoma *** pathological morphology of lung alveolar wasevaluated by hematoxylin-eosin *** effect of GLB on the proliferation ofhuman prostate cancer cell（PC-3M,with a high metastatic characteristic）wasstudied using the MTT method,and its actions on PC-3M cell adhesion to humanumbilical vein endothelial cells（HUVEC）and laminin were analyzed in ***:GLB(100 mg·kg-1·d-1for 28 d,ig)reduced the number of lung colonies ofLewis lung carcinoma metastasis significantly（P<0.05）.Simultaneously,GLBcould mitigate the damage of lung alveolar caused by metastasic tumor *** vitro,GLB inhibited dramatically the adhesion of PC-3M cells to HUVEC（P<0.01）and laminin（P<0.05）,without cytotoxic or anti-proliferative action on ***:GLB has anti-tumor metastatic activity,which partly dependson its inhibition of tumor adhesion.

关键词： neoplasm metastasis adhesion carcinoma Lewis lung

Brain-derived neurotrophic factor protects neurons from GdCl_3-induced impairment in neuron-astrocyte co-cultures

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Science china Chemistry 2010年第10期53卷 2193-2199页

作者： XIA Qing, FENG XuDong, YUAN Lan, WANG Kui & YANG XiaoDa state key laboratory of natural and biomimetic drugs and Department of Chemical Biology School of Pharmaceutical Sciences, Peking University, beijing 100191, china state key laboratory of natural and biomimetic drugs and Department of Chemical Biology School of Pharmaceutical Sciences Peking University Beijing China

Gadolinium (Gd3+) complexes are important contrast agents in medical magnetic resonance imaging (MRI) and of great potential value in brain research. In order to better understand the mechanisms of the action of Gd3+ on neurons in the complex central nervous system (CNS), the neurotoxic actions of GdCl3 have been investigated in both neuron monoculture and astrocyte-neuron co-culture systems. Measurements of lactate dehydrogenase release showed that GdCl3 causes significant cell death of monocultured neurons as a result of reactive oxygen species (ROS) generation and down-regulation of brain-derived neurotrophic factor (BDNF). However, GdCl3 does not affect the viability and BDNF expression of astrocytes. Both co-culturing of neurons with astrocytes and addition of BDNF ameliorated GdCl3-induced neurotoxicity by decreasing ROS generation and facilitating recovery of BDNF levels. The results obtained suggest that astrocytes in the CNS may protect neurons from GdCl3-induced impairment through secreting BDNF and thus up-regulating BDNF expression and interfering with Gd3+-induced cell signaling in neurons. A possible molecular mechanism is suggested which should be helpful in understand- ing the neurotoxic actions of gadolinium probes .

关键词： gadolinium brain-derived neurotrophic factor BDNF co-culture astrocytes neurons

Characterization of γ′ precipitates in a nickel base superalloy quenching from aging temperature at different rates

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Rare Metals 2010年第2期29卷 204-208页

作者： LI Hongyu, SONG Xiping, WANG Yanli, and CHEN Guoliang state key lab for Advanced Metals and Materials, University of Science and Technology beijing, beijing 100083, china state key lab for Advanced Metals and Materials University of Science and Technology Beijing Beijing China

The characteristics of γ′ precipitates in a superalloy quenched from 1050°C at different rates were investigated using field emission scanning electron microscope（FESEM）.When quenched from 1050°C, the size of primary aging γ′ precipitates has a small increase in the specimens that experienced iced-brine-quenching, oil-quenching, and air-cooling-quenching conditions and a drastic increase in the specimen that experienced a furnace-cooling-quenching *** cooling γ′ precipitates have unimodal distributions after quenching at the air-cooling rate and bimodal distributions after quenching at the furnace-cooling rate, but there are not these distributions in the specimens that experienced iced-brine-quenching and oil-quenching *** aging at 760°C, the size of primary aging γ′ precipitates appears unaffected in the specimens that experienced iced-brine-quenching, oil-quenching, and air-cooling-quenching ***, it has a drastic increase in the specimen that experienced a furnace-cooling-quenching condition, and it is interesting that the bigger cooling γ′ precipitates have a coalescence and octodendritic *** microhardness study indicates that the hardness has no variation in the specimens that experienced iced-brine-quenching, oil-quenching, and air-cooling-quenching conditions and has a drastic decrease in the specimens that experienced a furnace-cooling-quenching condition and obtains the minimum microhardness value 390.8 HV.

关键词： superalloys precipitates quenching rate microhardness

The synthesis, bioactivity and paramagnetic resonance of angiotensin Ⅱ and its spin labelled derivative

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Chinese Science Bulletin 1997年第21期42卷 1843-1846页

作者： WANG Rui, LI Xiaoxu, HU Xiaoyu, NI Jingman, LI Changling and LU Jingfen1. Department of Biology, state key laboratory of Applied Organic Chemistry, Lanzhou 730000, china 2. Department of Chemistry, Lanzhou University, Lanzhou 730000 3. state key laboratory of natural and biomimetic drugs, beijing Medical U-niversity, beijing 100083, china. Department of Biology State Key Laboratory of Applied Organic Chemistry Lanzhou China Department of Chemistry Lanzhou University Lanzhou state key laboratory of natural and biomimetic drugs Beijing Medical University Beijing China

ANGIOTENSIN Ⅱ(Ang Ⅱ) is an important constituent in renin-angiotension system (RAS).The amino acid sequence of Ang Ⅱ is DRVYIHPF. Ang Ⅱ plays an important role both inmaintenance of normal blood pressure and in occurrence of hypertension. Ang Ⅱ binding re-ceptor can induce many kinds of physiological effects. Spin labeling is an effective method thatgreatly deepened the knowledge in structure, movement and interaction of biologicalmolecules. For example, it has been used in studying interaction of antigen and antibody suc-

关键词： spin labelled angiotensin Ⅱ solid phase peptide synthesis bioactivity electron spin resonance.

Tetra-n-butylammonium Hydroxide:an Efficient Catalyst for N-Alkylation of Pyrimidines and Purines

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Chemical Research in Chinese Universities 2006年第4期22卷 451-454页

作者： ZHANG Zhi-li~ , ZHOU Shou-xin, WANG Xiao-wei, WANG Hong-tao, CHEN Yan-li and LIU Jun-yi Department of Chemical Biology, School of Pharmaceutical Sciences state key laboratory of natural and biomimetic drugs, Peking University, beijing 100083, P. R. china Department of Chemical Biology School of Pharmaceutical Sciences state key laboratory of natural and biomimetic drugs Peking University Beijing 100083 P. R. China

An efficient procedure for N-alkylation of pyrimidines and purines in the presence of tetra-n-butylammonium hydroxide（TBAH） is described. The method is very practical and the alkylation can occur at room temperature... 详细信息

关键词： Tetra-n-butylammonium hydroxide N-Alkylation Purine Pyrimidine