1，3-双（2-苯并眯唑基）苯的合成及其与环糊精作用

苯并眯唑是一种很重要的杂环化合物。文章用邻苯二胺与间苯二二甲酸反应成功的制备了苯并睬唑的一种衍生物（1,3-双（2-苯并咪唑基）苯,标记为BBM）。利用红外和紫外可见光谱法对BBM的结构进行了表征,并进一步制备了其与环糊精的固态包合物,也用红外光谱进行了表征。此外,用紫外吸收对BBM和β-环糊精（β-CD）在水溶液中的包合行为进行了研究,结果表明：β-CD与BBM形成包合物的摩尔比是2：1,在25℃,pH为7．4的条件下,用紫外可见光谱法计算出包合物的解离常数‰=315×10^-3mol·L^-1。     

A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity

A three-dimensional model of the relatively unknown penicillin acylase from Alcaligenes faecalis (PA-AF) was built up by means of homology modeling based on three different crystal structures of penicillin acylase from various sources. An in silico selectivity study was performed to compare this homology model to the structure of the Escherichia coli enzyme (PA-EC) in order to find any selectivity differences between the two enzymes. The program GRID was applied in combination with the principal component analysis technique to identify the regions of the active sites where the PAs potentially engage different interactions with ligands. These differences were further analyzed and confirmed by molecular docking simulations. The PA-AF homology model provided the structural basis for the explanation of the different enantioselectivities of the enzymes previously demonstrated experimentally and reported in the literature. Different substrate selectivities were also predicted for PA-AF compared to PA-EC. Since no crystallographic data are available for PA-AF to date, the three-dimensional homology model represents a useful and efficient tool for fully exploiting this attractive and efficient biocatalyst, particularly in enantioselective acylations of amines.     

Synthesis and evaluation of a beta cyclodextrin-based molecularly imprinted copolymer

A new molecularly imprinted copolymer of 2-hydroxy ethyl methacrylate (HEMA) and beta-cyclodextrin-coupled HEMA is synthesized. The copolymer is studied for its interaction with a pair of steroids, namely, cholesterol and testosterone. The molecularly imprinted copolymer is found to absorb the print molecule by several fold compared to an imprinted poly (HEMA). The enhanced absorption capacity is attributed to the presence of beta cyclodextrin moieties in the copolymer. The imprinted copolymer could be used as an adsorbent matrix. © 1998 John Wiley & Sons, Inc. J Appl Polym Sci 70: 15–18, 1998     

Dissociation of Antimicrobial and Hemolytic Activities of Gramicidin S through N‐Methylation Modification

β‐Sheet antimicrobial peptides (AMPs) are well recognized as promising candidates for the treatment of multidrug‐resistant bacterial infections. To dissociate antimicrobial activity and hemolytic effect of β‐sheet AMPs, we hypothesize that N‐methylation of the intramolecular hydrogen bond(s)‐forming amides could improve their specificities for microbial cells over human erythrocytes. We utilized a model β‐sheet antimicrobial peptide, gramicidin S (GS), to study the N‐methylation effects on the antimicrobial and hemolytic activities. We synthesized twelve N‐methylated GS analogues by replacement of residues at the β‐strand and β‐turn regions with N‐methyl amino acids, and tested their antimicrobial and hemolytic activities. Our experiments showed that the HC₅₀ values increased fivefold compared with that of GS, when the internal hydrogen‐bonded leucine residue was methylated. Neither hemolytic effect nor antimicrobial activity changed when proline alone was replaced with N‐methylalanine in the β‐turn region. However, analogues containing N‐methylleucine at β‐strand and N‐methylalanine at β‐turn regions exhibited a fourfold increase in selectivity index compared to GS. We also examined the conformation of these N‐methylated GS analogues using ¹H NMR and circular dichroism (CD) spectroscopy in aqueous solution, and visualized the backbone structures and residue orientations using molecular dynamics simulations. The results show that N‐methylation of the internal hydrogen bond‐forming amide affected the conformation, backbone shape, and side chain orientation of GS.     

环糊精金属配合物模拟金属蛋白酶的研究进展

综述了环糊精金属配合物用作模拟碳酸酐酶、水解酶、氧化还原酶的研究进展。     

MT1‐Selective Melatonin Receptor Ligands: Synthesis,Pharmacological Evaluation,and Molecular Dynamics Investigation of N‐{[(3‐O‐Substituted)anilino]alkyl}amides

The design of compounds selective for the MT₁ melatonin receptor is still a challenging task owing to the limited knowledge of the structural features conferring selectivity for the MT₁ subtype, and only few selective compounds have been reported so far. N‐(Anilinoalkyl)amides are a versatile class of melatonin receptor ligands that include nonselective MT₁/MT₂ agonists and MT₂‐selective antagonists. We synthesized a new series of N‐(anilinoalkyl)amides bearing 3‐arylalkyloxy or 3‐alkyloxy substituents at the aniline ring, looking for new potent and MT₁‐selective ligands. To evaluate the effect of substituent size and shape on binding affinity and intrinsic activity, both flexible and conformationally constrained derivatives were prepared. The phenylbutyloxy substituent gave the best result, providing the partial agonist 4 a , which was endowed with high MT₁ binding affinity (pK_i=8.93) and 78‐fold selectivity for the MT₁ receptor. To investigate the molecular basis for agonist recognition, and to explain the role of the 3‐arylalkyloxy substituent, we built a homology model of the MT₁ receptor based on the β₂ adrenergic receptor crystal structure in its activated state. A binding mode for MT₁ agonists is proposed, as well as a hypothesis regarding the receptor structural features responsible for MT₁ selectivity of compounds with lipophilic arylalkyloxy substituents.     

Conventional Study on Novel Dicationic Ionic Liquid Inclusion with β-Cyclodextrin

This study focuses on the synthesis and characterization of the inclusion complex of β-Cyclodextrin (β-CD) with dicationic ionic liquid, 3,3'-(1,4-Phenylenebis [methylene]) bis(1-methyl-1H-imidazol-3-ium) di(bromide) (PhenmimBr). The inclusion complex was prepared at room temperature utilizing conventional kneading technique. Proton ((1)H) NMR and 2D ((1)H-(1)H) COSY NMR were the primary characterization tools employed to verify the formation of the inclusion complex. COSY spectra showed strong correlations between protons of imidazolium and protons of β-CD which indicates that the imidazolium ring of PhenmimBr has entered the cavity of β-CD. UV absorption indicated that β-CD reacts with PhenmimBr to form a 2:1 β-CD-PhenmimBr complex with an apparent formation constant of 2.61 × 10(5) mol&(-2) L(2). Other characterization studies such as UV, FT-IR, XRD, TGA, DSC and SEM studies were also used to further support the formation of the β-CD-PhenmimBr inclusion complex.     

AgNO3/MCM-41/NiFe2 O4的制备及吸附烯烃行为研究

基于长链烯烃/烷烃络合分离的目标,设计构造了AgNO3/MCM-41/NiFe2 O4磁性吸附剂。样品采用X射线衍射( XRD),N2吸附-脱附,红外线光谱分析( FTIR)和振动样品磁强计( VSM)等手段进行表征,结果表明磁性吸附剂中NiFe2 O4呈尖晶石结构,AgNO3最佳负载量为0.2 g/g AgNO3,且单层分散于MCM-41六方孔道内,其比表面积为717.89 m2/g,孔径为2.94 nm。利用磁性吸附剂对C11烯烃/C11烷烃混合物进行液相络合吸附分离研究,实验表明AgNO3/MCM-41/NiFe2 O4对长链烯烃分子具有选择性吸附功能,在100 min内达到吸附平衡,单级平衡吸附量为2.14 g/g。考察了吸附剂重复使用对吸附选择性和磁回收率的影响,使用10次后,吸附剂可保持较高的回收率(98.9%),烯烃吸附选择性略有降低,但仍能实现对烯烃的选择性吸附。     

具包含功能环糊精大分子在生物载体中的应用

文章介绍了近来环糊精大分子的研究和发展情况，并探讨了环糊精聚合物的合成方法及其在药物控制释放制剂中的应用。     

蛋白质分子印迹技术的研究进展

综述了蛋白质分子印迹技术的研究进展,重点介绍了蛋白质分子印迹聚合物的制备条件、聚合方法及其识别机理,最后探讨了目前存在的问题及应用前景。     

香豆素类荧光传感器检测金属离子的研究进展

金属离子对自然环境和生物体的生长发育具有重要的影响,因此对环境中及生物体内的金属离子的识别和检测正日益受到人们广泛的关注。在不同的分析方法中,荧光分析法具有灵敏度高、选择性好和实时原位检测等优点,是实现环境中和生物体内金属离子识别和检测的良好工具。本文综述了近5年来香豆素类荧光传感器对一些重金属离子（Hg2+、Pb2+、Cd2+、Ni2+、Ag+）和一些具有重要生物学意义的过渡金属离子（Cu2+、Zn2+、Fe3+）的识别与检测及其应用进展情况,着重介绍了传感器分子的设计合成、识别机理、传感特性及其在环境分析和生物检测中的应用。随着金属离子检测要求的提高,未来香豆素类荧光传感器的设计将向着灵敏度更高、选择性更好、抗干扰性能更强的方向发展。此外,香豆素类传感器在生物检测中的应用研究有望得到进一步发展。     

Chiral recognition ability of oligopeptide derivatives consisting of glutamyl residues

The effect of the constituting amino acid residue [Glu(OBzl)] number on the chiral recognition ability was investigated. Chiral recognition sites were prepared from oligopeptide derivatives (constituting amino acid residue number = three–five) by adopting alternative molecular imprinting. It was made clear that with a constituting amino acid residue number of four, the tetrapeptide derivative of Glu(OBzl) is the best candidate material to generate a chiral recognition site among eight types of oligopeptide derivatives in the study. The affinity constant between Ac‐L ‐Trp and a chiral recognition site ranged from 3.4 × 10³ to 1.08 × 10⁴ mol^?1 dm³, depending on the number of Glu(OBzl) residues in an oligopeptide derivative. © 2005 Wiley Periodicals, Inc. J Appl Polym Sci 95: 1302–1309, 2005     

超分子环糊精的研究新进展

随着环糊精衍生物不断被合成、环糊精的性质不断被发现,超分子环糊精的应用也越来越广泛。综述了超分子环糊精在分子识别、分子自组装和模拟生物酶等方面的研究进展,展望了超分子环糊精的发展趋势。