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Chinese Journal of Structural chemistry 2011年第7期30卷 1064-1068页

作者：陈书阳郭应臣闫家伟冯玉全 College of chemistry and pharmacy Engineering Nanyang Normal University

A new ternary copper（Ⅱ） complex, [C43H27Cu2N7O5][C14H6CuN2O8]＇6.5H2O, has been synthesized by the reaction of copper sulfate, 2,6-pyridinedicarboxylic acid and 1,10- phenanthroline （phen）, and characterized by elemental analysis, IR, UV and X-ray single-crystal diffraction. It crystallizes in triclinic, space group P1, with a = 14.379（5）, b = 15.510（5）, c = 15.835（6） A, a = 78.567（6）, β = 63.594（6）, y = 81.287（6）°, V= 3092.1（19） A3, C57H46Cn3N9O19.5, Mr = 1359.54, Z = 2, Dc = 1.446 Mg/m3, λ（MoKa） = 0.71073 A,μ = 1.101 mm^-1, F（000） = 1362, S = 1.071, the final R = 0.0718 and wR = 0.11960 for 10705 observer reflections （I 〉 2σ（I））. The structure unit of the title complex consisfs of a mononuclear part and a di-nuclear part, and the three copper ions show three coordination modes. Each 6-coordinated geometry of the Cu atom is a distorted octahedral coordination geometry. The 3D supramolecular system is formed by the hydrogen bond O-H-O and π-π stacking interaction between neighboring single cells. The antibacterial activity of the title complex is also studied.

关键词： ternary copper complex crystal structure antibacterial activity

Different Behaviors of ACE Inhibitor Tripeptide Ile-Ile-Pro in Aqueous and DMSO Solutions by All-Atom MD Simulations and 2D-NOESY Spectra

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Chinese Journal of Structural chemistry 2019年第5期38卷 679-687,667页

作者： ZHANG Rong QI Chun-Yan YAN Wen-Li HUANG Guo-Dong WU Wen-Juan Lab of Physical chemistry School of PharmacyGuangdong Pharmaceutical University

All-atom molecular dynamic simulations and 2D-NOESY spectra were used to study the conformations and hydrogen bonds of ACE inhibitory tripeptide Ile-Ile-Pro(IIP) in aqueous and DMSO solutions. RMSD, Dis, Rg and SASA were adopted to characterize the properties of tripeptide Ile-Ile-Pro in the MD simulations. Interestingly, the tripeptide molecule IIP exhibited different behaviors in aqueous and DMSO solutions. In aqueous solution, IIP was very flexible. The conformation could shift between extended and folded states very quickly. However,in DMSO solution, more folded conformations were observed. The interesting phenomena were proved by 2D-NOESY spectra.

关键词： molecular dynamic simulation IIP 2D-NOESY spectra aqueous solution DMSO solution

Recovery of PET-quenched Fluorescent Conjugated Polymers with Aza-15-crown-5 as Pendant Groups on Interaction with Ions

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Chinese Journal of Polymer Science 2014年第3期32卷 371-376页

作者：曹靖 Jun-xiang Feng 吴诗 College of chemistry Xiangtan University School of pharmacy Hubei University of Science and Technology

Novel conjugated polymers with aza-15-crown-5 as pendant groups, P1 were synthesized by the Sonogashira coupling reaction. The polymer P1 was found to show fluorescence en-hancement response towards Ba2＋. The gradual recovery and turning-point of emission intensity of polymers appeared in the addition of Ba2＋, which provided good evidence for the fluorescence amplification mechanism of conjugated polymers.

关键词： Conjugated polymer Fluorescence recovery,

Changes in the sorption, desorption, distribution, and availability of copper, induced by application of sewage sludge on Chilean soils contaminated by mine tailings

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Journal of Environmental Sciences 2012年第5期24卷 912-918页

作者： Tatiana Garrido Jorge Mendoza Francisco Arriagada Faculty of Chemical Sciences and pharmacy Department of Inorganic and Analytical Chemistry University of Chile

The effect of mine tailings and sewage sludge was evaluated on sorption, desorption, availability and distribution of copper in two soils, one high （sandy soil） and one low in copper （clay soil）. In both soils contaminated by mine tailings the copper sorption capacity and the affinity of the substrate for the metal decreased substantially compared to the uncontaminated soils, however, the sorption remained always high in the clay soil substrates. In the substrates with sandy soil, the high Cu content and lower clay content were determining factors in the lower magnitude of the sorption. Similarly, metal desorption was closely related to these two parameters, and it was higher in clay soil with lower pH. In general, the application of sewage sludge favored the sorption of Cu in soils contaminated and uncontaminated with mine tailings, and in all cases desorption decreased, an effect that remained for at least 30 days. Simple extraction of Cu with CaCl2 and diethylenetriaminepentaacetic acid gave contradictory results, so a careful choice of the procedure is required, depending on the level of metal in the soil and on the acting principle of the extracting agent. In that relation, more complete information on the changes in the metal forms was obtained by application of the sequential extraction procedure proposed by the European Community Bureau of Reference.

关键词： sewage sludge copper sorption mine tailings copper desorption European Community Bureau of Reference sequential extraction

Synthesis, characterization, and anticancer properties of rare earth complexes with Schiff base and o-phenanthroline

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Journal of Rare Earths 2008年第5期26卷 643-647页

作者：许东芳马树芝杜广营何其庄孙大志 Department of chemistry Shanghai Normal University School of pharmacy Yantai University

Five novel ternary complexes of the rare earth ions with o-phenanthroline（Phen） and Schiff base salicylaldehyde L-phenyla- lanine（KHL） were synthesized in ethanol. Their compositions were characterized by elemental analysis, molar conductance, ^1H NMR, FT-IR, and Raman spectra. The formulas of the complexes were verified to be RE（L）（Phen）Cl（H2O）（RE=La^3＋, Ce^3＋, Nd^3＋, Er^3＋, and Gd^3＋; L=Schiff base salicylaldehyde L-phenylalanine; phen=o-phenanthroline）. Methyl thiazolyl tetrazolium （MTT） colorimetry and flow cytometry were used to test the anticancer effect of the complexes with K562 tumor cell. The research showed that the complexes could inhibit K562 tumor cell＇s growth, generation, and induce apoptosis. The inhibition ratio was accelerated by increasing the dosage, and it had significant positive correlation with the medication dosage.

关键词： complex o-phenanthroline Schiff base anticancer rare earths

All-atom Molecular Dynamic Simulations and NMR Spectra Study on Intermolecular Interactions of N,N-dimethylacetamide-Water System

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Chinese Journal of Chemical Physics 2008年第3期21卷 221-226页

作者： Rong Zhang Zai-you Tan San-lai Luo Lab of Physical chemistry College of Pharmacy Guangdong Pharmaceutical University Guangzhou510006 China

N,N-dimethylacetamide （DMA） has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA- water system. The radial distribution functions （RDFs） and the hydrogen-bonding network were used in MD simulations. There are strong hydrogen bonds and weak C-H…O contacts in the mixtures, as shown by the analysis of the RDFs. The insight structures in the DMA-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Chemical shifts of the hydrogen atom of water molecule with concentration and temperatures are adopted to study the interactions in the mixtures. The results of NMR spectra show good agreement with the statistical results of hydrogen bonds in MD simulations.

关键词： All-atom simulation NMR spectrum DMA-water system Hydrogen bond

A novel LC–MS/MS assay for methylprednisolone in human plasma and its pharmacokinetic application

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Asian Journal of Pharmaceutical Sciences 2016年第3期11卷 459-468页

作者： Sridhar Siddiraju Mercy Lazar Lal Prasanth Tadiboyina Sirisha Department of Pharmaceutical chemistry Malla Reddy College of Pharmacy Osmania University Department of pharmacy Shri Jagdishprasad Jhabarmal Tibrewala University Department of Pharmaceutical chemistry JSS College of Pharmacy JSS University

Methylprednisolone is a synthetic glucocorticoid. In our report, the authors proposed a sensitive and selective liquid chromatography/tandem mass spectrometry(LC–MS/MS) assay for the determination of methylprednisolone applying budesonide as internal standard. Liquid–liquid extraction(LLE) having tert–butyl methyl ether(TBME) have been employed to extract methylprednisolone from the plasma samples. Immediately after reconstitution, the samples were chromatographed on a C18 column using an isocratic mobile phase composed of 10 m M ammonium formate buffer and acetonitrile(35:65, v/v). A flow rate of 1.00 ml/min was used to elute the analyte form the column. Analysis was carried out with an API–4000 LC–MS/MS instrument operated in multiple reaction-monitoring(MRM) mode. The linearity has been proven within the concentration range of 10.1–804 ng/ml in plasma samples. The precision(%CV) and accuracy results in five validation batches across five concentration levels were well within the acceptance limits. The drug was stable under different conditions. The particular assay has been proficiently put on pharmacokinetic study in healthy male subjects.

关键词： Human plasma LC-MS/MS Method validation Methylprednisolone Pharmacokinetics

Soybean Ferritin:Isolation,Characterization,and Free Radical Generation

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Journal of Integrative Plant Biology 2012年第1期54卷 45-54页

作者： Andrea Galatro Elizabeth Robello Susana Puntarulo Physical chemistry-PRALIB School of Pharmacy and BiochemistryUniversity of Buenos Aires

The main aim of this work was to assess the multi-task role of ferritin （Ft） in the oxidative metabolism of soybean （Glycine max）. Soybean seeds incubated for 24 h yielded 41 4- 5μg Ft/g fresh weight. The rate of in vitro incorporation of iron （Fe） into Ft was tested by supplementing the reaction medium with physiological Fe chelators. The control rate, observed in the presence of 100μM Fe, was not significantly different from the values observed in the presence of 100 μM Fe-his. However, it was significantly higher in the presence of 100 μM Fe-citrate （approximately 4.5-fold） or of 100 μM Fe-ATP （approximately 14-fold）. Moreover, a substantial decrease in the Trp-dependent fluorescence of the Ft protein was determined during Fe uptake from Fe-citrate, as compared with the control. On the other hand, Ft addition to homogenates from soybean embryonic axes reduced endogenously generated ascorbyl radical, according to its capacity for Fe uptake. The data presented here suggest that Ft could be involved in the generation of free radicals, such as hydroxyl radical, by Fe-catalyzed reactions. Moreover, the scavenging of these radicals by Ft itself could then lead to protein damage. However, Ft could also prevent cellular damage by the uptake of catalytically active Fe.

关键词： ferritin free radical iron soybean.

N-Substituted benzoxazolyl ureas and thioureas in Biginelli reaction promoted by trifluoromethane sulfonic acid:An efficient and convenient synthesis of substituted benzoxazolyl 3,4-dihydropyrimidine(1H)-(thio)-ones

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Chinese Chemical Letters 2009年第8期20卷 909-912页

作者： M.Saranga Pani M.Arjun D.Sridhar K.Srinivas T.Raviprasad Department of pharmacy Kakatiya University Department of chemistry Kakatitya University

An efficient synthesis of 3,4-dihydropyrimidine 2 （1H）-ones and thiones （3,4-DHPMs） core was prepared by one-pot threecomponent Biginelli condensation and which was catalyzed by trifluoromethane sulfonic acid. The classical BigneUi reaction has been extended by the use of N-substituted benzoxazolyl semicarbazides and thiosemicarbazides and this method has the advantage of excellent yields and short reaction times. ？2009 M. Saranga Pard. Published by Elsevier B.V. on behalf of Chinese Chemical Society. All rights reserved.

关键词： Trifluoromcthane sulfonic acid N-substituted scmicarbazidcs and thioscmicarbazidcs β-Ketocster Substituted benzoxazolyl 3,4-dihydropyrimidinc (IH)-(thio)-ones

Evaluation of directly observed treatment short courses at a secondary health institution in Ibadan,Oyo State,Southwestern Nigeria

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Asian Pacific Journal of Tropical Medicine 2013年第12期6卷 952-959页

作者： Olajire A.Adegoke Olalekan A.Orokotan Department of Pharmaceutical chemistry Faculty of PharmacyUniversity of IbadanIbadanNigeria Department of Clinical pharmacy and pharmacy Administration Faculty of PharmacyUniversity of IbadanIbadanNigeria

Objective:To evaluate the success rate of tuberculosis intervention programme at a specialist hospital in(?)badan,Nigeria through a retrospective study as well as carry out physicochemical evaluation of anti-tuberculous agents as a way of eliminating drug-related ***:The retrospective study involved the use of quarterly tuberculosis central register at the Government Chest Hospital,(?)badan between 1st quarter(2003)to 4th quarter(2009).Relevant data were extracted from these register with the aid of data collection *** basic physicochemical analyses of the drugs given to the patients were also carried out using the International Pharmacopoeia ***:All the drugs examined for their physicochemical properties passed the International Pharmacopeia recommended tests.A total number of 1 260 patients enrolled at the hospital were assessed through case *** comprises of 59.4%males of which69.23%new cases were also *** was a significant(P0.05).Failure rates in all categories were higher in males than females(P>0.05).Conclusions:More enlightenment and counseling is still required to meet up with the target for TB control.

关键词： Tuberculosis DOTS therapy Success rate Anti-TB drugs Physicochemical evaluation