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101.
102.
Summary P-glycoprotein (P-gp), an ATP-binding cassette (ABC) transporter, functions as a biological barrier by extruding cytotoxic agents out of cells, resulting in an obstacle in chemotherapeutic treatment of cancer. In order to aid in the development of potential P-gp inhibitors, we constructed a quantitative structure–activity relationship (QSAR) model of flavonoids as P-gp inhibitors based on Bayesian-regularized neural network (BRNN). A dataset of 57 flavonoids collected from a literature binding to the C-terminal nucleotide-binding domain of mouse P-gp was compiled. The predictive ability of the model was assessed using a test set that was independent of the training set, which showed a standard error of prediction of 0.146 ± 0.006 (data scaled from 0 to 1). Meanwhile, two other mathematical tools, back-propagation neural network (BPNN) and partial least squares (PLS) were also attempted to build QSAR models. The BRNN provided slightly better results for the test set compared to BPNN, but the difference was not significant according to F-statistic at p = 0.05. The PLS failed to build a reliable model in the present study. Our study indicates that the BRNN-based in silico model has good potential in facilitating the prediction of P-gp flavonoid inhibitors and might be applied in further drug design. 相似文献
103.
Synthesis of tunable phosphinite-pyridine ligands and their applications in asymmetric hydrogenation
Qi-Bin Liu 《Tetrahedron letters》2006,47(27):4733-4736
A new class of modular conformationally rigid N,P ligands is conveniently synthesized from readily available starting material. Iridium complexes with these ligands have demonstrated excellent enantioselectivity (up to 99% ee) in the asymmetric hydrogenation of aryl alkenes. 相似文献
104.
采用脉冲反应技术、原位CO吸附和吡啶吸附红外光谱,考察了Al2O3和SiO2负载的Rh基催化剂上Rh-CeO2相互作用和CH4解离活性.结果表明,载体酸性对Rh-CeO2相互作用有显著影响.Rh/Al2O3催化剂中添加CeO2增加了载体Al2O3的Lewis酸位,使Al2O3接受电子的能力增强,从而降低Rh的电子密度,有利于CH4解离活化.相反,Rh/SiO2催化剂中添加CeO2减少了载体SiO2的Lewis酸位和酸强度,使SiO2难于接受电子,导致Rh的电子密度增加,不利于CH4解离活化. 相似文献
105.
《Tetrahedron: Asymmetry》2005,16(6):1233-1238
A series of new H8-BINOL-derived unsymmetrical hybrid ferrocenylphosphine-phosphoramidite ligands have been synthesized and successfully used in Rh-catalyzed asymmetric hydrogenations. The same or higher enantioselectivities (99.9% ee) were achieved in the hydrogenation of dimethyl itaconate and α-dehydroamino acid esters as those obtained with BINOL-derived analogues. However, slightly lower enantioselectivities (99.0% ee) were obtained in the hydrogenation of enamides. 相似文献
106.
Xue-Chuan Lv Zhi-Cheng Tan Xiao-Han Gao Zhi-Heng Zhang Li-Ni Yang Jun-Ning Zhao Li-Xian Sun Tao Zhang 《Thermochimica Acta》2006,450(1-2):102-104
A metal-organic complex, which has the potential property of absorbing gases, [LaCu6(μ-OH)3(Gly)6im6](ClO4)6 was synthesized through the self-assembly of La3+, Cu2+, glycine (Gly) and imidazole (Im) in aqueous solution and characterized by IR, element analysis and powder XRD. The molar heat capacity, Cp,m, was measured from T = 80 to 390 K with an automated adiabatic calorimeter. The thermodynamic functions [HT − H298.15] and [ST − S298.15] were derived from the heat capacity data with temperature interval of 5 K. The thermal stability of the complex was investigated by differential scanning calorimetry (DSC). 相似文献
107.
108.
XU Long-Ya WANG Qing-Xia XU Yi-De HUANG Jia-ShengDalian Institute of Chemical Physics Academia SinicaDalian Liaoning State Key Laboratory of CatalysisDalian Institute of Chemical Physics. Academia SinicaDalian Liaoning To whom correspondence should be addressed. 《天然气化学杂志》1995,(3)
The activity and the selectivity to light alkenes of silicalite-2 (Si-2) zeolite supported F'e catalyst tor CO hydrogenation can he improved obviously with the addition of K2O and MnO promoters. The results of CO hydrogenation, CO-TPD, CO/H2-TPSR, C2H4/H2-TPSR and C2H4/H2 pulse reaction over K-Fe-MnO/Si-2 catalysts clearly show that the K2O additive into Fe-MnO/Si-2 catalyst leads to a remarkable increase in both the capacity and strength of the strong CO ad-species that will produce much more |Cad| via their disproportionation at higher temperatures. This results in an increase in the CO conversion and the selectivity to light olefins, and a decrease in CH4 formation. Moreover, K2O can suppress the disproportionate of C2H4 that occurs during the reaction as a side-reaction Meanwhile, the MnO promoter mainly prohibits the hydrogenation of C2H4 and C3H6, which is favorable to enhancing the selectivity to C2H4 and C3H6 and decreasing the formation of C2H6, and C3H8. It is also of interest that MnO has har 相似文献
109.
Moo-Jin Kim Soo-Hyun Chang Jung-Sik Choi Wha-Seung Ahn 《Reaction Kinetics and Catalysis Letters》2004,82(1):27-32
Partial oxidation of n-heptane to syngas at 400–450°C was investigated over Rh and Rh-Ni based catalysts. The Rh/-Al2O3 catalyst exhibited much better catalytic activity than the Rh-Ni/-Al2O3 catalyst. A combination of the Rh-based catalyst with the WGS reaction catalyst (Fe3O4—Cr2O3) increases the hydrogen selectivity but has no distinct effect on shifting the balance of the partial oxidation of n-heptane.This revised version was published online in December 2005 with corrections to the Cover Date. 相似文献
110.
Ying Liu Wenqing Liu Haiyang Li Yong Yang Shuang Cheng 《International journal of quantum chemistry》2007,107(2):396-402
Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N? H…O and S? H…O blue‐shifted H‐bonds in the HNO…HFSO2 complex. The geometric structures, vibrational frequencies, and interaction energies were calculated by both standard and CP‐corrected methods. Natural bond orbital (NBO) analysis was used to investigate the origin of blue‐shifted H‐bonds, showing that the decrease in the σ*(N? H) and σ*(S? H) is due to the electron density redistribution effect. The structure reorganization effect on the blue‐shifted hydrogen bonds was discussed in detail. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献