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Characterization of Hapten-Protein Conjugates for Immunoassay of Polycyclic Aromatic Hydrocarbons(PAHs) 半抗原蛋白偶联物在多环芳烃(PAHs)免疫分析中的应用
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60009-X
Yan-feng ZHANG , Zhi-xian GAO , Hong-wen SUN , Shu-gui DAI

Preparation and characterization of the hapten-protein conjugates are fundamental to developing environmental immunoassays. As a hapten, 1-pyrenebutyric acid(PBA) was conjugated to the carrier protein of bovine serum albumin(BSA) or ovalbumin(OVA) by active ester method. Infrared spectra(IR) showed that PBA-BSA and PBA-OVA conjugates were successfully prepared. The number of the haptens conjugated to the carrier protein was determined by ultraviolet spectra(UV) and matrix-assisted laser desorption ionization time-of-flight mass spectrometry(MALDI-TOF-MS). The calculated average binding ratios of PBA/BSA and PBA/OVA were 18:1 and 10:1 by UV, and 31:1 and 22:1 by MALDI-TOF-MS, respectively. Although there was a discrepancy between the results determined by the two methods, both of them were useful for the characterization of the hapten-protein conjugates. The antibody was produced against the antigen of PBA-BSA, and the affinity was tested by the double agar diffusion method. The conjugates and the antibody could be used for developing a sensitive and selective immunoassay of polycyclic aromatic hydrocarbons(PAHs).

半抗原蛋白偶联物的制备和表征是开展环境免疫分析的基础。1-芘丁酸(PBA)作为半抗原,通过活性酯法与牛血清白蛋白(BSA)或卵清蛋白(OVA)载体蛋白偶联。红外光谱(IR)显示PBA-BSA和PBA-OVA偶联物成功制备。通过紫外光谱(UV)和基质辅助激光解吸电离飞行时间质谱(MALDI-TOF-MS)测定与载体蛋白结合的半抗原数量。紫外法测定PBA/BSA和PBA/OVA的平均结合比为18:1和10:1,MALDI-TOF-MS法测定PBA/BSA和PBA/OVA的平均结合比为31:1和22:1。虽然两种方法测定的结果存在差异,但均可用于半抗原蛋白偶联物的表征。制备针对PBA-BSA抗原的抗体,采用双琼脂扩散法检测其亲和力。该偶联物和抗体可用于多环芳烃(PAHs)的灵敏和选择性免疫测定。
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引用次数: 3
Preparation of Highly Active Pt-K/γ-Al2O3 Catalyst for o-Phenylphenol Synthesis from o-Cyclohexenyl-cyclohexanone Dehydrogenation 邻环己烯-环己酮脱氢合成邻苯基苯酚高活性Pt-K/γ-Al2O3催化剂的制备
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60015-5
Jie-lian DING, Ling LIN, Jian-dong XU, Chong-yu ZENG

0.5%Pt-K/γ-Al2O3 catalysts for the synthesis of o-phenylphenol(OPP) from o-cyclohexenyl-cyclohexanone (dimer) dehydrogenation were prepared by means of a two subsequent impregnation method. The effects of catalyst preparation parameters, such as K promoters, calcination, and reduction conditions, were investigated. The results showed that the addition of K2SO4 to Pt/γ-Al2O3 catalyst notably promoted the selectivity of OPP, and its optimum content was found to be 6% in mass fraction. The higher activity was obtained when Pt/γ-Al2O3 catalyst was calcined in nitrogen atmosphere at 400—500 °C and then reduced at the same temperature for 3 h in hydrogen atmosphere. The conversion of the dimer and the selectivity of OPP were always above 99% and 90%, respectively, over 0.5%Pt-6% K2SO4/γ-Al2O3 catalyst during the pilot scale test of 8000 h.

采用二次浸渍法制备了0.5%Pt-K/γ-Al2O3催化剂,用于邻环己烯-环己酮(二聚体)脱氢合成邻苯酚(OPP)。考察了K促进剂、煅烧条件和还原条件等催化剂制备参数的影响。结果表明,Pt/γ-Al2O3催化剂中添加K2SO4可显著提高OPP的选择性,其最佳质量分数为6%。Pt/γ-Al2O3催化剂在400 ~ 500℃氮气气氛中煅烧后,在相同温度下在氢气气氛中还原3 h,获得了较高的活性。在8000 h的中试过程中,二聚体的转化率和OPP的选择性均在99%以上和90%以上,均在0.5%Pt-6% K2SO4/γ-Al2O3催化剂上。
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引用次数: 1
Synthesis, Crystal Structure, Physical Properties, and Application of a Series of Functional Dibenzo[d,f][1,3]dioxepine Derivatives 一系列功能化二苯并[d,f][1,3]二奥西平衍生物的合成、晶体结构、物理性质及应用
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60031-3
Hai-quan ZHANG , Cheng-bo ZHANG , Yan ZHENG , Bing YANG , Yu-guang MA

The twisted aromatics, functional dibenzo[d,f][1,3]dioxepine derivatives were synthesized in high yields from reactions of 5,5′-dibromo-2,2′-biphenol with corresponding ketal or ketone compounds under acid catalysis. The structures of these compounds were characterized by 1H NMR, elemental analysis, UV-Vis absorption spectrum and X-ray diffraction analysis. The conformation of O—C—O bridged biphenyl derivatives with varied substitute groups on 6,6′-position was studied by X-ray crystallography and force-field simulation. The result of calculations by UNIVERSAL 1.02 force field in Cerius2 package(4.6) indicates that dibenzo[d,f][1,3]dioxepine derivatives show twisted conformations and the twisted angle between the phenyl rings is about 40°, which is accordant with the result from crystal structure determination, though the obtained angles in the crystal of dibenzo[d,f][1,3]dioxepine derivatives with the varied substitute groups on 6,6′-position are shown to be slightly shifted to 40° owing to intermolecular interactions in crystal stacking. DSC studies exhibit that the substitute groups on 6,6′-position can induce a large variation of endothermic peaks ranging from 80 to 135 °C. The conjugated polymers based on dibenzo[d,f][1,3]dioxepine derivatives, which have ultraviolet emitting with a quantum efficiency of 10%, were obtained by Yamamoto coupling.

以5,5′-二溴-2,2′-双酚为原料,在酸催化下与相应的酮或酮类化合物反应,高收率地合成了具有扭曲芳香的功能化二苯并[d,f][1,3]二奥西平衍生物。通过1H NMR、元素分析、紫外-可见吸收光谱和x射线衍射分析对化合物的结构进行了表征。采用x射线晶体学和力场模拟的方法研究了6,6 '位置上不同取代基的O-C-O桥联苯基衍生物的构象。用Cerius2封装(4.6)中的UNIVERSAL 1.02力场计算结果表明,二苯并[d,f][1,3]二奥西平衍生物呈扭曲构象,苯环之间的扭曲角度约为40°,这与晶体结构测定结果一致。虽然在6,6 '位置上具有不同取代基的二苯并[d,f][1,3]二奥西平衍生物的晶体中得到的角度由于晶体堆叠中的分子间相互作用而轻微地移动到40°。DSC研究表明,6,6 '位上的取代基团可引起80 ~ 135℃范围内吸热峰的较大变化。以二苯并[d,f][1,3]二奥西平衍生物为基材,通过山本偶联得到了量子效率为10%的紫外发射共轭聚合物。
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引用次数: 2
Effects of Magnesium and Ferric Ions on Crystallization of Calcium Sulfate Dihydrate Under the Simulated Conditions of Wet Flue-gas Desulfurization 模拟烟气湿法脱硫条件下镁、铁离子对二水合硫酸钙结晶的影响
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60007-6
Xiang GAO, Wang HUO, Yi ZHONG, Zhong-yang LUO, Ke-fa CEN, Ming-jiang NI, Le-ming CHEN

The influences of magnesium and ferric ions in their different ratios on the rate of gypsum crystallization were studied under the conditions similar to those of wet flue-gas desulfurization(WFGD). The results show that addition of both Mg2+ and Fe3+ increased induction time and decreased the growth efficiency up to 50% compared with the baseline(without impurities) depending on the concentration and the type of impurity. The effects of Mg2+ and Fe3+ on the surface energy and the rate of nucleation were estimated by employing the classical nucleation theory. The surface energy decreased by 8% and 14% with the addition of 0.02 mol/L magnesium or ferric ions, respectively, compared to the baseline. Mg2+ and Fe3+ made the growth rate of the (020), (021) and (040) faces of gypsum crystal a much greater reduction, which leads to the formation of needle crystals compared to the baseline which favors the formation of plate or flakes. Furthermore, an edge detection program was developed to quantify the effects of impurities on the filtration rate of gypsum product. The results show that the inhibition efficiency of the presence of 0.02 mol/L Mg2+ and Fe3+ on the filtration rate of gypsum crystal ranges from 22% to 39%.

在类似湿法烟气脱硫的条件下,研究了镁离子和铁离子的不同配比对石膏结晶速率的影响。结果表明,根据杂质的浓度和类型不同,Mg2+和Fe3+的添加均增加了诱导时间,并使生长效率比基线(无杂质)降低了50%。用经典成核理论估计了Mg2+和Fe3+对表面能和成核速率的影响。与基线相比,添加0.02 mol/L镁离子和0.02 mol/L铁离子的表面能分别下降了8%和14%。Mg2+和Fe3+使石膏晶体(020)、(021)和(040)面的生长速率大大降低,与基线相比,形成针状晶体,有利于形成板状或片状。此外,开发了一种边缘检测程序来量化杂质对石膏产品过滤速率的影响。结果表明:0.02 mol/L Mg2+和Fe3+的存在对石膏晶体滤过率的抑制率为22% ~ 39%;
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引用次数: 16
Electrochemical Study on the Interaction of Protein with Bromothymol Blue and Its Analytical Application 蛋白质与溴百里酚蓝相互作用的电化学研究及其分析应用
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60010-6
Xue-liang WANG, Jie YANG, Kui JIAO

The interaction of bromothymol blue(BB) with human serum albumin(HSA) was studied by electrochemical techniques and a sensitive method for proteins assay was developed. When BB interacted with HSA, the voltammetric peak current value of BB decreased linearly with the concentration of HSA in a range of 1.0—40.0 mg/L, and the peak potential shifted negatively. Based on the results, a sensitive assay method for proteins, such as HSA, bovine serum albumin(BSA), and egg albumin etc. was established. This method was further applied to determining the HSA in healthy human blood samples, and the results are not significantly different from those obtained by the classic Coomassie Brilliant Blue G-250 spectrophotometic method. The detecting conditions of this method were optimized and the interaction mechanism was discussed. The results show that the electrochemical parameters(formal potential E0, standard rate constant of the electrode reaction ks, parameter of kinetic ) of BB have no obvious changes before and after the interaction, which indicate that BB can interact with HSA, forming an electrochemical non-active complex. The equilibrium constant(βs) and the binding ratio(m) for this complex were calculated. The m is 4 and βs is 1.41×1019. This method is fast, simple, highly sensitive, and has good selectivity, which can be used in clinical measurements.

采用电化学技术研究了溴百里酚蓝(BB)与人血清白蛋白(HSA)的相互作用,并建立了一种灵敏的蛋白质测定方法。当BB与HSA相互作用时,在1.0 ~ 40.0 mg/L范围内,BB伏安峰值电流随HSA浓度呈线性下降,峰值电位呈负移;在此基础上,建立了HSA、牛血清白蛋白(BSA)、鸡蛋白蛋白等蛋白的灵敏检测方法。将该方法进一步应用于健康人血液样品中HSA的测定,结果与经典考马斯亮蓝G-250分光光度法所得结果无显著差异。对该方法的检测条件进行了优化,并对其相互作用机理进行了探讨。结果表明:BB的电化学参数(形式电位E0、电极反应标准速率常数ks、动力学参数nα)在相互作用前后无明显变化,表明BB可以与HSA相互作用,形成电化学非活性配合物。计算了配合物的平衡常数(βs)和结合比(m)。m等于4 βs等于1.41×1019。该方法快速、简便、灵敏度高、选择性好,可用于临床检测。
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引用次数: 1
Determination of Seven Major Ginsenosides in Different Parts of Panax quinquefolius L.(American Ginseng) with Different Ages 不同年龄西洋参不同部位中7种主要人参皂苷的含量测定
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60011-8
Kun ZHANG , Xiao WANG , Lan DING , Juan LI , Chen-ling QU , Li-gang CHEN , Hai-yan JIN , Han-qi ZHANG

Ginsenosides Rg1, Re, Rb1, Rc, Rb2, Rb3, and Rd in different parts of the American ginseng plant were investigated. The extraction process was a pressurized microwave-assisted extraction(PMAE). The seven ginsenosides were separated and determined by high-performance liquid chromatography(HPLC) with a ultraviolet(UV) detector, at 203 nm. The experiment results showed significant variations in the individual ginsenoside contents of the American ginseng in different parts and ages of the plant. The results demonstrated that the leaves, root hairs, and rhizomes of Panax quinquefolius L. contained higher ginsenoside contents, followed by the main roots and stems. The leaves contained dramatically higher levels of ginsenoside Rg1, Rb3, and Rd than the other four parts. Higher contents of Rb1 and Re were present in the main roots, root hairs, and rhizomes. The amount of ginsenoside content in the stems was the lowest. The total content of the seven ginsenosides in main roots, root hairs and rhizomes increased with the age of the plant. In contrast, the ginsenoside contents in the leaves and stems decreased with a year of growth.

研究了西洋参不同部位人参皂苷Rg1、Re、Rb1、Rc、Rb2、Rb3和Rd的含量。提取工艺为加压微波辅助提取(PMAE)。采用高效液相色谱法(HPLC)和紫外检测器(UV),在203 nm波长下对7种人参皂苷进行分离和测定。实验结果表明,西洋参不同部位、不同年龄的人参皂苷含量存在显著差异。结果表明,西洋参的叶、根毛和根茎中人参皂苷含量最高,其次是主根和茎。人参皂苷Rg1、Rb3和Rd的含量明显高于其他四个部位。主根、根毛和根茎中Rb1和Re含量较高。茎中人参皂苷含量最低。主根、根毛和根茎中7种皂苷的总含量随植株年龄的增长而增加。而茎叶中人参皂苷含量则随生长年限的增加而降低。
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引用次数: 19
Cloning, Expression and Purification of Wheat Acetyl-CoA Carboxylases CT Domain in E. coil 小麦乙酰辅酶a羧化酶CT结构域的克隆、表达和纯化
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60021-0
Rui-jian WANG , Xue-ying YANG , Liang-yu ZHENG , Ye YANG , Gui GAO , Shu-gui CAO

The entire gene of carboxyltransferase(CT) domain of acetyl-CoA carboxylase(ACCase) from Chinese Spring wheat(CSW) plastid was cloned firstly, and the 2.3 kb gene was inserted into PET28a+ vector and expressed in E. coil in a soluble state. The (His)6 fusion protein was identified by SDS-PAGE and Western blot. The recombinant protein was purified by affinity chromatography, and the calculated molecular mass(Mr) was 88000. The results of the sequence analysis indicate that the cloned gene(GeneBank accession No. EU124675) was a supplement and revision of the reported ACCase CT partial cDNA from Chinese Spring wheat plastid. The recombinant protein will be significant for us to investigate the recognizing mechanism between ACCase and herbicides, and further to screen new herbicides.

首先克隆了中国春小麦(CSW)质体乙酰辅酶a羧化酶(ACCase)羧化转移酶(CT)结构域的全基因,并将该基因插入PET28a+载体中,在E. coil中以可溶性状态表达。通过SDS-PAGE和Western blot对(His)6融合蛋白进行鉴定。重组蛋白经亲和层析纯化,计算分子量(Mr)为88000。序列分析结果表明,克隆的基因(GeneBank accession No. 5291)具有克隆性。EU124675)是对已报道的中国春小麦质体ACCase CT部分cDNA的补充和修订。该重组蛋白对研究ACCase与除草剂的识别机制以及筛选新的除草剂具有重要意义。
{"title":"Cloning, Expression and Purification of Wheat Acetyl-CoA Carboxylases CT Domain in E. coil","authors":"Rui-jian WANG ,&nbsp;Xue-ying YANG ,&nbsp;Liang-yu ZHENG ,&nbsp;Ye YANG ,&nbsp;Gui GAO ,&nbsp;Shu-gui CAO","doi":"10.1016/S1005-9040(09)60021-0","DOIUrl":"10.1016/S1005-9040(09)60021-0","url":null,"abstract":"<div><p>The entire gene of carboxyltransferase(CT) domain of acetyl-CoA carboxylase(ACCase) from Chinese Spring wheat(CSW) plastid was cloned firstly, and the 2.3 kb gene was inserted into PET28a<sup>+</sup> vector and expressed in <em>E. coil</em> in a soluble state. The (His)<sub>6</sub> fusion protein was identified by SDS-PAGE and Western blot. The recombinant protein was purified by affinity chromatography, and the calculated molecular mass(<em>M</em><sub>r</sub>) was 88000. The results of the sequence analysis indicate that the cloned gene(GeneBank accession No. EU124675) was a supplement and revision of the reported ACCase CT partial cDNA from Chinese Spring wheat plastid. The recombinant protein will be significant for us to investigate the recognizing mechanism between ACCase and herbicides, and further to screen new herbicides.</p></div>","PeriodicalId":9785,"journal":{"name":"Chemical Research in Chinese Universities","volume":"24 6","pages":"Pages 752-755"},"PeriodicalIF":3.1,"publicationDate":"2008-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1005-9040(09)60021-0","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"56328891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Functional Mechanism of Resveratrol in Inhabiting Growth of Cells Is174t and Its Mechanism in Subcutaneously Transplanted Tumor of Nude Mice 白藜芦醇在裸小鼠皮下移植瘤细胞Is174t驻留生长中的作用机制及其作用机制
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60022-2
Jie CHEN, Xin-shu DONG, Xing-gang GUO

To explore the functional mechanism of Resveratrol against colon cancer cells Is174t and the growth of colon cancer tissue of tumor-bearing mice, MTT method was used to observe the functions of resveratrol for inhibition against cells Is174t in vitro. Transmission electron microscope was used to observe the cell apoptosis. FCM assay was performed to measure the change of the cell apoptosis rate and of cell cycle. RT-PCR method was used to detect the expressions of bcl-2 and bax mRNA. Western blot method was used to detect the expressions of bcl-2 and bax protein. Cells Is174t were transplanted subcutaneously to nude mice to observe the effect of resveratrol on the growth of subcutaneously transplanted tumor. RT-PCR method was used to detect the expressions of bcl-2 and bax mRNA in the tumor tissue. Western blot method was used to detect the expressions of bcl-2 and bax protein in the tumor tissue. Resveratrol has an effect of inhibiting proliferation of cells Is174t in vitro(P<0.01). It is able to induce the apoptosis of cells Is174t, causing the decrease in the expression of bcl-2 and the increase in the expression of bax. Resveratrol could inhibit the growth of subcutaneously transplanted tumor of nude mice(P<0.05), causing the decrease in the expression of bcl-2 and the increase in the expression of bax. Resveratrol can inhibit the growth of cells 174t and the growth of subcutaneously transplanted tumor. The mechanism is possibly related to the induction of the cell apoptosis and the regulation of bcl-2/bax expression.

为探讨白藜芦醇对结肠癌细胞Is174t及荷瘤小鼠结肠癌组织生长的作用机制,采用MTT法体外观察白藜芦醇对结肠癌细胞Is174t的抑制作用。透射电镜观察细胞凋亡情况。流式细胞仪检测细胞凋亡率和细胞周期的变化。采用RT-PCR法检测bcl-2和bax mRNA的表达。Western blot法检测bcl-2和bax蛋白的表达。裸鼠皮下移植细胞Is174t,观察白藜芦醇对皮下移植瘤生长的影响。采用RT-PCR法检测肿瘤组织中bcl-2和bax mRNA的表达。Western blot法检测肿瘤组织中bcl-2、bax蛋白的表达。白藜芦醇具有体外抑制细胞Is174t增殖的作用(P<0.01)。能诱导细胞Is174t凋亡,导致bcl-2表达降低,bax表达升高。白藜芦醇能抑制裸鼠皮下移植瘤的生长(P<0.05),使bcl-2表达降低,bax表达升高。白藜芦醇能抑制细胞的生长和皮下移植瘤的生长。其机制可能与诱导细胞凋亡和调控bcl-2/bax的表达有关。
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引用次数: 2
Construction and Expression of Human Survivin and Preparation of Its Polyclonal Antibody 人Survivin的构建、表达及其多克隆抗体的制备
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60024-6
Hai-hong ZHANG, Xi-zhen ZHANG, Dong-hai ZHAO, He-liang SHI, Yong-hui YU, Yong-ge WU, Xiang-hui YU, Wei KONG

Survivin, a novel member of inhibitor of apoptosis(IAP) protein family, is aberrantly expressed in cancer but undetectable in normal, differentiated adult tissues. The cancer-specific expression of survivin, coupled with its importance in inhibiting cell death and in regulating cell division makes it a useful diagnostic marker of cancer and a potential target for cancer treatment. Survivin cDNA amplified from the total RNA of 293 cells through RT-PCR was cloned into prokaryotic expression vector pRSET-B. The recombinant plasmid pRSET-B-Surv was expressed in E.coli BL21, and the relative molecule mass(Mr) of expressed fusion protein was approximately 21000. The recombinant protein was purified through Ni2+ affinity chromatography column and characterized by SDS-PAGE and Western blot. The purified recombinant protein was then injected into rabbits, and antisurvivin polyclonal antibody with a high titer was obtained.

Survivin是凋亡抑制剂(IAP)蛋白家族的新成员,在癌症中异常表达,但在正常分化的成人组织中检测不到。survivin的癌症特异性表达,加上其在抑制细胞死亡和调节细胞分裂中的重要性,使其成为癌症的有用诊断标志物和癌症治疗的潜在靶点。RT-PCR从293细胞总RNA中扩增Survivin cDNA,将其克隆到原核表达载体pRSET-B中。重组质粒pRSET-B-Surv在大肠杆菌BL21中表达,表达的融合蛋白相对分子质量(Mr)约为21000。重组蛋白经Ni2+亲和层析柱纯化,SDS-PAGE和Western blot鉴定。将纯化后的重组蛋白注射家兔,获得高效价的抗survivin多克隆抗体。
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引用次数: 2
DFT Study on Intermolecular Cleavage Reaction of N-(2-Hydroxyphenyl)-phthalamic Acid N-(2-羟基苯基)-邻苯二甲酸分子间裂解反应的DFT研究
IF 3.1 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2008-11-01 DOI: 10.1016/S1005-9040(09)60029-5
Chu-feng ZHAO, Ming-sheng TANG, Hong-ming WANG, Dong-hui WEI, Jing ZHAO, Shou-ren ZHANG, Shu-xia CAO

The reaction mechanisms of intermolecular cleavage reaction of N-(2-hydroxyphenyl)-phthalamic acid were studied via the density functional theory(DFT). All geometries of the reactant, transition states, and products were optimized at the B3LYP/6-31G(d, p) level. Vibration analysis was carried out to confirm its identity as transitions' structure, and the intrinsic reaction coordinate method(IRC) was used to search the minimum energy path. Two possible reaction channels are reported in this article. The calculated results indicate that O-cyclization reaction channel has the lower activation barrier, and therefore, it occurs more easier than the other.

利用密度泛函理论研究了N-(2-羟基苯基)-邻苯二甲酸分子间裂解反应的反应机理。在B3LYP/6-31G(d, p)水平上对反应物、过渡态和产物的所有几何形状进行了优化。通过振动分析确认其为过渡结构,并采用本征反应坐标法(IRC)寻找最小能量路径。本文报道了两种可能的反应通道。计算结果表明,o -环化反应通道具有较低的激活势垒,因此更容易发生。
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引用次数: 0
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Chemical Research in Chinese Universities
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