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91.
QSAR Studies on the COX-2 Inhibition by 3,4-Diarylcycloxazolones Based on MEDV Descriptor 总被引:2,自引:0,他引:2
Selective inhibition of cyclooxygenase-2 (COX-2) might avoid the side effects of current available nonsteroidal antiinflammatory drugs while retaining their therapeutic efficacy. A novel variable selection and modeling method based on prediction is developed to construct the quantitative structure-activity relationships (QSAR) between the molecular electronegativity distance vector (MEDV) based on 13 atomic types and the biological activities of a set of selective cyclooxygenase-2 inhibitory molecules, 3,4-diarylcycloxazolones (DAA) plus indomethacin,naproxen, and celecoxib. Using multiple linear regression, a 5-variable linear model is developed with the calibrated correlation coefficient of 0.9271 and root mean square error of 0.17 in modeling stage and the validated correlation coefficient of 0.9030 and root mean square error of 0.20 in leave-one-out validation step, respectively. To further test the predictive ability of the model, 20 DAA compounds are picked up to construct a training set which is used to build a QSAR model and then the model is employed to predict the biological activities of the balance compounds. The predicted correlation coefficient and root mean square error are 0.9332 and 0.19, respectively. 相似文献
92.
Organic nanocrystals of 1,3,5-triphenyl-2-pyrazoline(TPP) with a series of sizes were synthesized by reprecipitation method.The luminescence quantum efficiency of TPP nanocrystals increases from 24.2% for the nanocrystals with an average size of 300nm to 34.6% for those with an average size of 20nm.Surface capping by polyvinyl pyrrolidone(PVP) will improve the quantum efficiency of TPP nanocrystals.The size-dependence and capping-induced variation of the luminescence quantum efficiency was elucidated in viewpoint of aggregation quenching and the equilibrium between the TPP monomers and the aggregates in TPP nanocrystals. 相似文献
93.
94.
Qi FANG* Hong LEI Wen XU State Key Laboratory of Crystal Materials Shandong University Jinan School of Information Science Engineering Shandong University Jinan 《中国化学快报》2003,(11)
It was commonly thought that a molecular conductor or semiconductor should be composed of at least two components to make the conducting component in partially charged state. However, this idea became questionable by the recent report of the single-component molecular conductor [Ni(tmdt)2]1 as well as several reports about single-component molecular semiconductors such as [Ni(ptdt)2]2 and [Ni(C10H10S8)2]3. In fact, as early as 1985, [Ni(dmit)2] as a by-product in synthesizing TTF[Ni(dmit… 相似文献
95.
TIAN Yan-Ni YANG PinInstitute of Coordination Chemistry The State Key Laboratory of Coordination Chemistry Nanjing University Nanjing Jiangsu ChinaLI Qing-Shan ZHAO Chun-GuiInstitute of Molecular Science Shanxi University Taiyuan Shanxi China 《中国化学》1996,14(5):428-436
New complexes,of bis(2,2'-diamino-4,4'-bithiazole)sulfate nickel(Ⅱ) and bis(2,2'-diami-no-4,4'-bithiazole)sulfate cobalt(Ⅱ),have been prepared.The complexes were characterized by infrared and UV-Vis spectroscopy,1H NMR,elemental analyses and molar conductivity.The effect of these complexes on the DNA synthesis of sarcoma 180 cells has been studied by the technique of isotopic liquid scintillation.The results indicated that complexes show ability to inhibit DNA synthesis of the tumor cells.In order to provide a molecular basis for understanding the biological effects,the probe,[trana-en2Os(η2-H2)](CF3SO3)2 (en,ethylenediamine) as a monitor was first used to explore interaction of the complexes with 2'-deoxyguanosine-5'-monophosphate (dGMP). 相似文献
96.
IntroductionTheincreasingcommercialvalueoftransitionmetalcomplexesofxanthateshasarousedconsiderableinterestintheirchemistry .Whiletheiranalyticalapplicationsarewellknown ,1theyarenowfindingextensiveuseinvulcan izationofrubber ,frothfloatationprocessforconcentrationofsulphideores ,asantioxidants ,lubricants ,2 ,3andhavebeenfoundtopossessfungicidalandinsecticidalactivi ties .4 Recently ,molecularrecognitionbetweenhostandguestmolecules ,inclusionphenomenaandnoncovalentmolecularinteractionarefunda… 相似文献
97.
IntroductionBiotransformationsofnitriles ,eitherthroughanitri lase catalyzeddirectconversiontothecarboxylicacidsorviaanitrilehydratase catalyzedhydrationtotheamidesfollowedbythehydrolysistotheacidsmediatedbyanamidase ,haveprovidedausefulandenvironmental… 相似文献
98.
分子印迹技术制备石油有机硫组分固相萃取剂的研究 总被引:2,自引:0,他引:2
用分子印迹技术合成了对石油有机硫组分二苯并噻吩(Dibenzothiophene,DBT)具有高效选择性的分子模板聚合物(Molecularly Imprinted Polymer,MIP),通过静态吸附的方法研究了不同功能单体和致孔剂及其用量对模板聚合物特异性识别能力的影响.实验表明,以4-乙烯基吡啶(4-VP)为功能单体,在甲苯溶剂中聚合得到的固相萃取剂对DBT具有较大的吸附富集能力和识别特性.其饱和吸附容量达到48.3mg/g. 相似文献
99.
SrO—Al2O3—SiO2:Eu^3+,Bi^3+发光体的溶胶—凝胶法合成 总被引:2,自引:1,他引:2
制备无机固体材料大都采用高温固相反应,1971年Dislich报导了用溶胶-凝胶法制备多组份固体材料。近年来,有报导利用此法研制玻璃、玻璃陶瓷和陶瓷。我们在过去工作的基础上,合成了SrO-Al_2O_3-SiO_2:Eu~(3 ),Bi~(3 )发光体,研究了从凝胶至发光晶体的转变过程、Eu~(3 )和Bi~(3 )在SrO-Al_2O_3-SiO_2基质中的发光性质以及Bi~(3 )对 EU~(3 )的能量传递。 相似文献
100.
形貌、晶粒大小不同的ZSM-5分子筛的表征及催化性能的研究 总被引:12,自引:0,他引:12
对3种不同形貌、晶粒大小的ZSM—5分子筛催化剂进行了表征和催化性能的研究.用XRD、SEM和NH3—TPD等方法对ZSM—5分子筛进行表征,结果表明小品粒分子筛的结晶度优于大晶粒分子筛,其酸性随着晶粒的减小而增强.对于MTG反应,ZSM—5分子筛酸性、晶粒大小和晶体形貌等因素对其催化活性产生显著影响.小晶粒的ZSM—5分子筛更有利于C5 和C9 的生成,而大晶粒的ZSM—5分子筛对对二甲苯的选择性高.TG结果表明ZSM—5分子筛上积炭覆盖酸性中心是导致催化失活的主要因素. 相似文献