A molecular docking model of SARS-CoV S1 protein in complex with its receptor, human ACE2

The exact residues within severe acute respiratory syndrome coronavirus (SARS-CoV) S1 protein and its receptor, human ACE2, involved in their interaction still remain largely undetermined. Identification of exact amino acid residues that are crucial for the interaction of S1 with ACE2 could provide working hypotheses for experimental studies and might be helpful for the development of antiviral inhibitor. In this paper, a molecular docking model of SARS-CoV S1 protein in complex with human ACE2 was constructed. The interacting residue pairs within this complex model and their contact types were also identified. Our model, supported by significant biochemical evidence, suggested receptor-binding residues were concentrated in two segments of S1 protein. In contrast, the interfacial residues in ACE2, though close to each other in tertiary structure, were found to be widely scattered in the primary sequence. In particular, the S1 residue ARG453 and ACE2 residue LYS341 might be the key residues in the complex formation.     

Synthesis of isoxazolo[4,5-d]pyridazin-4(5H)-ones and 4-acyl-5-hydroxy-3(2H)-pyridazinones

The title compounds were prepared from ethyl 5-acyl- or 5-(1-hydroxyethenyl)isoxazole-4-carboxylates which in turn were prepared from ethyl 3-methylamino-2-butenoate or 3(2H)-furanones.     

Synthesis and biological activities of hydroxyl-protected fluorine-containing 4,4-dihydroxylmethyl-2-aryl-iminothiazolidines

Eight novel compounds were synthesized by a facile and mild method with high yields, and the structures of all the compounds were characterized by ¹H NMR IR mass and high resolution mass spectroscopy. Their inhibitory activity against insect-flight and trehalase in vitro were screened. Some target compounds have moderate inhibitory activity against trehalase, and show inhibition action to insect-flight.     

Application of Nafion／Cobalt Hexacyanoferrate Chemically Modified Electrodes for the Determination of Electroinactive Cations by Ion Chromatography

Ｉｎｔｒｏｄｕｃｔｉｏｎ　　Ｉｏｎｃｈｒｏｍａｔｏｇｒａｐｈｙ (ＩＣ)ｈａｓｂｅｅｎｒｅｃｏｇｎｉｚｅｄａｓａｕｓｅｆｕｌｍｅｔｈｏｄｆｏｒｔｈｅｓｅｐａｒａｔｉｏｎｏｆｉｎｏｒｇａｎｉｃａｎｉｏｎｓａｎｄｃａｔｉｏｎｓｓｉｎｃｅｉｔｓｉｎｔｒｏｄｕｃｔｉｏｎｂｙＳｍａｌｌｅｔａｌ .ｉｎ 1975 .1ＡｓｉｇｎｉｆｉｃａｎｔｔｒｅｎｄｉｎｔｈｅｄｅｖｅｌｏｐｍｅｎｔｏｆＩＣｍｅｔｈｏｄｉｓｓｅａｒｃｈｆｏｒｓｅｎｓｉｔｉｖｅａｎｄｕｎｉｖｅｒｓａｌｄｅｔｅｃｔｉｏｎｍｅｔｈｏｄｓ .Ｔｈｅｍａｉｎｄｅｔ…     

消除夹带溶胀的新液膜操作法

消除夹带溶胀的新液膜操作法曹汉瑾，褚莹，何彦涛，吴子生，严忠（东北师范大学化学系长春１３００２４）关键词液膜，油／水乳液，溶胀，夹带，包裹消除液膜操作中的夹带溶胀对液膜的工业化具有重要意义，夹带溶胀分为包裹溶胀和再液化溶胀。前者是乳状液滴上浮时将水相...     

过渡金属配合物阴离子嵌人聚吡咯膜电极的表征

采用电化学聚合方法在水溶液中制备出Fe(CN)_6~(4-)嵌入的聚吡咯膜修饰电极, 电极具有稳定的Fe(CN)_6~(4-)/Fe(CN)_6~(3-)电化学响应, 其氧化、还原电位与电解质溶液中H~+浓度有关。借助XPS、IR和ESR方法对聚合物膜结构进行表征, 探讨嵌入物种Fe(CN)_6~(n-)和聚吡咯之间的相互作用, 提出一种可能的轨道相互作用模式。     

A two-dimensional infrared correlation spectroscopic study on the thermal degradation of poly(2-hydroxyethyl acrylate)-co-methyl methacrylate/SiO2 nanohybrids

Two-dimensional infrared (2D IR) correlation spectroscopy was applied to study the structural changes occurring in the decomposition of PHEA-co-MMA/SiO₂. Complicated absorption spectral changes were observed in the heating process. 2D IR analysis indicates that during heating, covalent bonds, (Si-O-C), between the polymer and the inorganic moiety were formed, which was the main factor in the improvement in thermal properties of the hybrids such as the decomposition temperatures (T_d). The thermal stability of the hybrids was also studied by solid-state ²⁹Si MAS NMR spectroscopy and TGA tests. Their results complemented each other well.     

2-(苯并噻唑-2-基)-5-(N,N-二乙基氨基)苯酚衍生物的合成及其对H2S的识别

以4-N,N-二乙基氨基水杨醛为原料,制备了2-(苯并噻唑-2-基)-5-(N,N-二乙基氨基)苯酚衍生物(探针L),并对其结构进行了表征。在DMSO/PBS(体积比3∶7,pH=7.4)溶液中,探针L具有高选择性并可荧光"关-开"识别H_2S,在365nm紫外灯照射下,由无荧光变成蓝色荧光。实验表明,探针L识别H_2S的检测限为2.05×10~(-6)mol/L,pH适用范围为6～9,可用于检测实际水样中的H_2S。     

Self-assembling of helical poly(phenylacetylene) carrying L-valine pendants in solution, on mica substrate, and on water surface

In the present work, we investigated self-assembling of a poly(phenylacetylene) carrying L-valine pendants (PPA-Val) in a water/methanol solution, upon evaporation of the solution on mica, and on the water surface. With intercalation of a fluorescence probe of Ru(phen)2(dppx)2+ (phen = 1,10-phenanthroline, dppx=7,8-dimethyldipyridophenazine) into the hydrophobic cavities associated by the PPA-Val chains, their helical structures were directly detected in solution with an in situ fluorescence microscope. Helical aggregates were observed with AFM upon evaporation of the solvents, suggesting that the helical structures in the solution are the building blocks of the helical aggregates. Self-assembling structures of PPA-Val on the water surface were, however, very different from that formed upon evaporation of its THF solution on the mica surface. The polymer chains associated into a monolayer of extended fibers on the water surface, whereas superhelical fibers formed on the mica surface. Water molecules play a critical role in inducing the polymer to form diverse morphological structures in its bulk solution and on its surface. In solution, the isotropic hydrophobic effect drove the polymer chains to form superhelical aggregates, while on the water surface, the hydrophobic effect concentrated mainly on the lateral part of the polymer, thus giving a monolayer of extended fibers.     

Formation and Structure of [Al_(13)(μ_3-OH)_6(μ_2-OH)_6(μ_2-OH)_(12)(H_2O)_(24)]Cl_(15)·13H_2O

1 INTRODUCTION At present, the polyaluminium compounds are mainly studied by single-crystal X-ray diffraction method to obtain the components, structures and exis- tence forms of aluminium in hydrolysis system, and then hydrolysis courses and mechanisms of each hydrolytic polyaluminium cation could be further dis- closed[1～5]. Generally, the single crystals suitable for X-ray diffraction are obtained from the crystallization of polyaluminium cations into sulfates or selenates. Following …