The existence of light‐like homogeneous geodesics in homogeneous Lorentzian manifolds

In previous papers, a fundamental affine method for studying homogeneous geodesics was developed. Using this method and elementary differential topology it was proved that any homogeneous affine manifold and in particular any homogeneous pseudo‐Riemannian manifold admits a homogeneous geodesic through arbitrary point. In the present paper this affine method is refined and adapted to the pseudo‐Riemannian case. Using this method and elementary topology it is proved that any homogeneous Lorentzian manifold of even dimension admits a light‐like homogeneous geodesic. The method is illustrated in detail with an example of the Lie group of dimension 3 with an invariant metric, which does not admit any light‐like homogeneous geodesic.     

低密度稀土氧化物基气凝胶靶的研制

低密度的高原子序数元素氧化物气凝胶由于前驱体形成端基双键而易于收缩和开裂。通过调控配位环境结合无机分散溶胶凝胶法,制备了稀土氧化物气凝胶。氧化镧基气凝胶和氧化钇基气凝胶块体的成型性好,最低密度分别为0.05g·cm-3和0.06g·cm-3。其成分分别为六方相的La(OH)3和六方相的Y(OH)3,而聚丙烯酸中的羧基与稀土离子之间以桥接的方式进行配位。两种气凝胶均存在明显的多级结构,氧化镧基和氧化钇基气凝胶的初级粒子分别为纤维状和片/球混合形貌,而其二级粒子均为球形。两种气凝胶的比表面积分别为229.1m2·g-1和229.6m2·g-1。该方法制备的稀土氧化物气凝胶具有低的密度和纳米尺度的均匀性,在背光源中有潜在的应用。     

Evollionines A–C,Three New Alkaloids Isolated from the Fruits of Evodia rutaecarpa

A phytochemical study of the CHCl₃ extract of the dried unripe fruits of Evodia rutaecarpa (Juss. ) Benth. (Rutaceae) resulted in the isolation of three new alkaloids, evollionines A–C ( 1 – 3 , resp.), together with two known compounds, evodianinine and wuzhuyumide I. The structures of the new compounds were elucidated on the basis of detailed spectroscopic evidence and confirmed in the case of compound 1 by single‐crystal X‐ray analysis.     

Synthesis and Characterization of 11‐Amino‐3‐methoxy‐8‐substituted‐12‐aryl‐8,9‐dihydro‐7H‐chromeno[2,3‐b]quinolin‐10(12H)‐one Derivatives

A series of 2‐amino‐7‐methoxy‐4‐aryl‐4H‐chromene‐3‐carbonitrile compounds 2 were obtained by condensation of 3‐methoxyphenol with β‐dicyanostyrenes 1 in absolute ethanol containing piperidine. The intermediate enamines 3 were prepared by compounds 2 with 5‐substituted‐1,3‐cyclohexanedione using p‐toluenesuflonic acid (TsOH) as catalyst. The title compounds 11‐amino‐3‐methoxy‐8‐substituted‐12‐aryl‐8,9‐dihydro‐7H‐chromeno[2,3‐b]quinolin‐10(12H)‐one 4 were synthesized by cyclization of the intermediate enamines 3 in THF with K₂CO₃ /Cu₂Cl₂ as catalyst. The structures of all compounds were characterized by elemental analysis, IR, MS, and ¹H NMR spectra. The crystal structure of compound 4i was determined by single‐crystal X‐ray diffraction analysis.     

Crystal structure and fluorescent properties of a 2D cadmium coordination polymer

A new 2D cadmium(II) coordination polymer {[Cd(MBD)(L)]·(H₂O)₂} _n (1) (H₂MBD = 5-methoxycarbonyl-benzene-1,3-dicarboxylic acid, L = 1,3-bis(benzimidazol-l-yl)-2-propanol) is synthesized, in which the starting linker (benzene-1,3,5-tricarboxylic acid) undergoes selective monoesterification during the synthesis. In the structure of complex 1, each cadmium center is octahedrally coordinated by four O atoms from three carboxylate groups and two N of distinct L ligands. A detailed structural analysis reveales that compound 1 exhibits a unique 2D binodal (3,5)-connected (4².6⁷.8)(4².6) topology structure. Furthermore, the 2D layer is extended into a 3D network through π-π stacking interactions. The solid-state fluorescence properties of 1 are investigated at room temperature.     

Redox potentials of dopamine and its supramolecular complex with aspartic acid

Dopamine (DA) can be oxidized to dopamine quinone (DAquinone) through a one-step, two-electron redox reaction. The electron transfer property of DA and its supramolecular complex with aspartic acid (Asp) has been investigated by the theoretical calculations. We calculated the standard redox potentials (E ^o) of DA/DAquinone at the MP2/6-31G(d,p)//B3LYP/6-31G(d,p), MP2/6-31+G(d,p)//B3LYP/6-31+G(d,p), MP2/6-31G(d,p)//B3LYP/6-311G(d,p), and MP2/6-311+G(d,p)//B3LYP/6-311+G(d,p) levels. Comparing the experimental value, the redox potentials of DA/DAquinone obtained at MP2//B3LYP/6-311G(d,p) and MP2//B3LYP/6-311+G(d,p) levels can be considered as the upper and lower estimates. DA can form supramolecular complex (DA-Asp) with Asp through hydrogen bond (H-bond). Therefore, the values of 0.631 and 0.628 V obtained at MP2//B3LYP/6-311G(d,p) and MP2//B3LYP/6-311+G(d,p) levels for DA-Asp/DAquinone-Asp can be proposed as the upper and lower estimates of a probable (about 0.630 V) value of the corresponding redox potential. The calculated E ^o values of DA-Asp/DAquinone-Asp at the four theoretical levels are upper than those of DA/DAquinone, which indicates that the formation of H-bonds weaken the electron-donating ability of DA.     

Determination of nicotine and its metabolite cotinine in urine and cigarette samples by capillary electrophoresis coupled with electrochemiluminescence

In this paper, CE coupled with electrochemiluminesence (ECL) detection using a 76‐μm Pt disk as working electrode was developed for nicotine (NIC) determination. The major metabolite of NIC is cotinine (COT), which has a similar tertiary amine structure to NIC. However, there is a carbonyl group attached in the structure of COT, which leads to the great decrease in ECL response. In order to improve the ECL response of COT, NaBH₄ was used for carbonyl reduction. After reduction, NIC and COT were separated and detected by CE‐ECL. ECL response plotted with NIC concentration was linear between 5.0×10^?7 and 5.0×10^?5 mol/L (81–8100 μg/L), with LOD of 5.0×10^?8 mol/L (8.1 μg/L). The developed CE‐ECL method was applied for NIC determination in urine and cigarette samples.     

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

Developing chemicals that inhibit checkpoint kinase 1 (Chk1) is a promising adjuvant therapeutic to improve the efficacy and selectivity of DNA-targeting agents. Reliable prediction of binding-free energy and binding affinity of Chk1 inhibitors can provide a guide for rational drug design. In this study, multiple docking strategies and Prime/Molecular Mechanics Generalized Born Surface Area (Prime/MM-GBSA) calculation were applied to predict the binding mode and free energy for a series of benzoisoquinolinones as Chk1 inhibitors. Reliable docking results were obtained using induced-fit docking and quantum mechanics/molecular mechanics (QM/MM) docking, which showed superior performance on both ligand binding pose and docking score accuracy to the rigid-receptor docking. Then, the Prime/MM-GBSA method based on the docking complex was used to predict the binding-free energy. The combined use of QM/MM docking and Prime/MM-GBSA method could give a high correlation between the predicted binding-free energy and experimentally determined pIC(50) . The molecular docking combined with Prime/MM-GBSA simulation can not only be used to rapidly and accurately predict the binding-free energy of novel Chk1 inhibitors but also provide a novel strategy for lead discovery and optimization targeting Chk1.     

2-羟基-1-萘醛缩氨基脲的抗菌活性及其与牛血清白蛋白的结合作用研究

采用滤纸片法和打孔法2种抗菌试验方法,考察2-羟基-1-萘醛缩氨基脲（NAHSEM）对金黄色葡萄球菌、大肠杆菌、枯草杆菌的抗菌活性的结果表明,NAHSEM对3种细菌具有较强的抗菌活性。荧光光谱法研究了NAHSEM与牛血清白蛋白（BSA）的结合作用表明,这种结合行为使BSA的内源荧光猝灭。通过猝灭常数、结合常数和结合位点...