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941.
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
942.
带咪唑、苯并咪唑等配位基团的过渡金属配合物是一类很重要的物质[1~ 9] 。本文探讨它与Zn(Ⅱ )的配位性质及配合物的晶体结构。1 实验部分1 .1 标题配合物的合成及表征将 92mg 2 (0 氯苯基 )苯并咪唑和 40mgZnCl2(AR)分别溶于无水乙醇(AR)后混合均匀 ,于室温下静置 3 0天 ,析出长方体形无色晶状物 ,产率为 47%。采用Perkin Elmer 2 4 0C元素分析仪测定配合物中C、H、N含量。用DDS 1 1C数显电导率仪 ,以DMF为溶剂测定配合物的摩尔电导。采用Nicolet5DX B傅立叶变换红外光谱仪 ,KBr压… 相似文献
943.
944.
用低能离子散射谱(ISS)对比分析了与样品托有良好电接触的和与样品托绝比的金属银片,观察到荷电效应对ISS分析有严重影响。实验还表明在ISS分析时使用低能电子中和枪可以有效地消除荷电效应,还发现电子中和枪的使用对于惰性气体离子的中和作用无明显影响。 相似文献
945.
946.
The mononuclear macrocyclic polyamine metal complexes 5a-5e have been shown to form stable 1 : 1 complexes with bases and nucleosides. Their binding constants (K) were determined by UV-visible spectrometric titration. The results show that recognition ability of the complexes 5a--5e for uracil, U (Uridine), dT (Thymidine) is higher than that for the other bases or nucleosides (such as Cytidine, Guanosine, Adenosine). The metal ion also plays an important role for the recognition ability of complexes. 相似文献
947.
苯基荧光酮荧光分光光度法测定痕量锗的研究 总被引:10,自引:0,他引:10
锗具有增血、抗炎症、抗衰老等多种医疗功能 ,因此 ,越来越受到人们的关注。荧光光度法测定微量锗已有报道[1~ 4] 。用苯基荧光酮荧光度法测定锗未见报道。本文利用苯基荧光酮与锗在醋酸 醋酸钠缓冲溶液中络合物形成速度快的优势 ,使其先在缓冲溶液中显色 ,然后在 0 .3mol LHCl介质中测定其荧光强度 ,用于粉煤灰中痕量锗的测定 ,得到满意结果。1 实验部分1 1 仪器与试剂RF - 5 4 0荧光分光光度计 (日本岛津 )。锗标准溶液 ( 1g L) :称取 0 .1 0 0 0g纯锗粉于 5 0ml小烧杯中 ,加入 5mlNaOH ,再加入几滴 30 %H2 O2… 相似文献
948.
The Kringle-1 structure of plasminogen (PGK-1), the Kringle-2 structure of tissue plasminogen activator (PAK-2) and the Kringle structure of prourokinase (UKK) has been modeled on the basis of the three-dimensional structure of Kringle-1 of prothrombin (PTK-1) at 2.8 resolution. The predicted three-dimensional structure of these Kringles shows that the binding site of PGK-1 is characterized by an apparent dipolar site, the polar parts of which are separated by a hydrophobic region. PAK-2 possesses the anionic center but has not a cationic binding center which might be provided by a guanidinium group from Arg-69 located adjacent to the Arg-71 position. UKK possesses neither the anionic binding center nor the cationic center which are probably the main reason for the poor fibrin specificity of urokinase. 相似文献
949.
AnLIU ZhongMeiZOU LiZhenXU ShiLinYANG 《中国化学快报》2003,14(11):1144-1145
A new compound, subglain B, was isolated from the stems of Uvaria tonkinensis var.subglabra and its structure was identified as 1S, 2R, 3S, 6R-1-benzoyloxymethylene-1,2-dihydroxy-3-benzoyloxy-6-chlorocyclohex-4-ene (1), by spectral evidences. 相似文献
950.
A novel cadmium(Ⅱ) isothiocyanate complex [Cd(N-MeIM)2(SCN)2]n(N-MeIM=N-methylimidazole) has been prepared and characterized by spectroscopic analysis and crystallographic method. The title compound crystallize in the Triclinic system, space group P1, with lattice parameters a=0.589 50(12) nm, b=0.785 70(16) nm, c=0.882 00(18) nm, α=110.98(3)°, β=106.49(3)°, γ=95.08(3)°, and Z=1. The title compound exhibits an infinite chain structure in which each pair of Cd atoms is bridged by two η-1,3-SCN- groups. The unique Cd atom lies on an inversion centre and the coordination sphere is completed by two N-MeIM N atoms to form a CdS2N4 octahedron. The polymeric chains are further extended into three-dimensional network via π…π stackings interactions between the imidazole rings. The cyclic voltammetry behaviors of the compound on glass carbon electrode showed a typical irreversible process. CCDC: 265283. 相似文献