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硫脲类阴离子受体的设计合成与阴离子识别 总被引:2,自引:0,他引:2
硫脲类化合物具有生物活性,是优良的氢键供体,与阴离子特别是含氧阴离子形成氢键配合物。本文设计合成了系列二苯基硫脲衍生物,通过取代基效应调控硫脲衍生物分子内电转移过程,阴离子与硫脲基团结合后,增强了分子内供体的给电子能力,进一步促进电荷转移过程,据此识别不同的阴离子。由于主体分子与阴离子间形成氢键的能力及阴离子碱性的差异,可达到选择性结合的目的。 相似文献
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新型超分子化合物C6H20N2O64P2MO18·8H2O 的晶体结构及电催化作用 总被引:20,自引:0,他引:20
多酸是较好的受体分子,当它与有机电子给体作用时,可形成超分子化合物.90年代初这类化合物的研究才刚刚起步.作为一类新型电、磁、非线性光学材料极具开发价值[1].用氨基酸作为电子给体对生物活性研究意义重大[2],有关Keggin结构的超分子化合物已见报道[3],但标题化合物这类手性阴离子[4]与手性氨基酸所形成的杂多化合物及单晶结构尚未见文献报道. 相似文献
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多足开链化合物与阴离子的相互作用 总被引:3,自引:0,他引:3
设计合成了6种萘取代的脲及硫脲类多足开链化合物,利用吸收光谱、荧光光谱及_1H NMR波谱手段详细研究了该类化合物作为主体分子与不同种类的阴离子客体分子间的相互作用.实验表明,客体阴离子H_2PO_4~-及HSO_4~-可以与三足的脲及硫脲主体分子形成主客体配合物从而诱导主体分子光物理性质发生变化,而且表现出较好的选择性.测定了主客体配合物的稳定常数和化学配位比,对三足脲和硫脲与阴离子客体的选择性和识别作用进行了比较,提出了相应主客体配合物可能的配位方式和结构形式. 相似文献
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钒-药物分子配合物生物活性研究进展 总被引:1,自引:0,他引:1
无机钒化合物具有降血糖、抗癌、抗炎和抗菌等作用,但生物利用度低,且有一定的毒性,影响了其在药物领域的应用。选择药物分子作为钒的配体,不仅可提高钒化合物的生物利用度,而且可增强或改进药物分子的活性,同时可能降低钒的毒性,从而成为近年来钒化学领域一个新的研究方向。本文主要介绍钒与不同类型药物分子形成配合物的生物活性及相关工作。 相似文献
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新型的水溶性氮杂对环吩类主体化合物的合成 总被引:1,自引:0,他引:1
新型的水溶性氮杂对环吩类主体化合物的合成张秀莲尹伟(广东教育学院化学系广州510303)梅盛开周茂青(西北大学化学系西安710069)超分子化学是一个蓬勃发展的化学新领域,它主要研究分子识别、分子弱化学作用[1]。环糊精是研究较多的主体化合物,但由于... 相似文献
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JPC – Journal of Planar Chromatography – Modern TLC - An important bioactive molecule, ursolic acid was isolated from the leaves of Diospyros melanoxylon and characterized with help of... 相似文献
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《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2017,129(6):1517-1521
An iridium/bipyridine‐catalyzed ortho ‐selective C−H borylation of aryl sulfides was developed. High ortho ‐selectivity was achieved by a Lewis acid–base interaction between a boryl group of the ligand and a sulfur atom of the substrate. This is the first example of a catalytic and regioselective C−H transformation controlled by a Lewis acid–base interaction between a ligand and a substrate. The C−H borylation reaction could be conducted on a gram scale, and with a bioactive molecule as a substrate, demonstrating its applicability to late‐stage regioselective C−H borylation. A bioactive molecule was synthesized from an ortho ‐borylated product by converting the boryl and methylthio groups of the product. 相似文献
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The solubilization of four bioactive molecules with different polarities, in three reverse hexagonal (HII) systems has been investigated. The three HII systems were a typical reverse hexagonal composed of glycerol monooleate (GMO)/tricaprylin/water and two fluid hexagonal systems containing either 2.75 wt % Transcutol or ethanol as a fourth component. The phase behavior of the liquid crystalline phases in the presence of ascorbic acid, ascorbyl palmitate, D-alpha-tocopherol and D-alpha-tocopherol acetate were determined by small-angle X-ray scattering (SAXS) and optical microscopy. Differential scanning calorimetry (DSC) and Fourier-transform infrared (FT-IR) techniques were utilized to follow modifications in the thermal behavior and in the vibrations of different functional groups upon solubilizing the bioactive molecules. The nature of each guest molecule (in both geometry and polarity) together with the different HII structures (typical and fluids) determined the corresponding phase behavior, swelling or structural transformations and its location in the HII structures. Ascorbic acid was found to act as a chaotropic guest molecule, localized in the water-rich core and at the interface. The AP was also a chaotropic guest molecule with its head located in the vicinity of the GMO headgroup while its tail embedded close to the surfactant tail. D-alpha-tocopherol and D-alpha-tocopherol acetate were incorporated between the GMO tails; however, the D-alpha-tocopherol was located closer to the interface. Once Transcutol or ethanol was present and upon guest molecule incorporation, partial migration was detected. 相似文献
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Poehlsgaard J Harpsøe K Jørgensen FS Olsen L 《Journal of chemical information and modeling》2012,52(2):409-419
The binding affinity of a drug-like molecule depends among other things on the availability of the bioactive conformation. If the bioactive conformation has a significantly higher energy than the global minimum energy conformation, then the molecule is unlikely to bind to its target. Determination of the global minimum energy conformation and calculation of conformational penalties of binding is a prerequisite for prediction of reliable binding affinities. Here, we present a simple and computationally efficient procedure to estimate the global energy minimum for a wide variety of structurally diverse molecules, including polar and charged compounds. Identifying global energy minimum conformations of such compounds with force field methods is problematic due to the exaggeration of intramolecular electrostatic interactions. We demonstrate that the global energy minimum conformations of zwitterionic compounds generated by conformational analysis with modified electrostatics are good approximations of the conformational distributions predicted by experimental data and with molecular dynamics performed in explicit solvent. Finally the method is used to calculate conformational penalties for zwitterionic GluA2 agonists and to filter false positives from a docking study. 相似文献
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A fast new approach to pharmacophore mapping and its application to dopaminergic and benzodiazepine agonists 总被引:3,自引:0,他引:3
Yvonne C. Martin Mark G. Bures Elizabeth A. Danaher Jerry DeLazzer Isabella Lico Patricia A. Pavlik 《Journal of computer-aided molecular design》1993,7(1):83-102
Summary In the absence of a 3D structure of the target biomolecule, to propose the 3D requirements for a small molecule to exhibit a particular bioactivity, one must supply both a bioactive conformation and a superposition rule for every active compound. Our strategy identifies both simultaneously. We first generate and optimize all low-energy conformations by any suitable method. For each conformation we then use ALAD-DIN to calculate the location of points to be considered as part of the superposition. These points include atoms in the molecule and projections from the molecule to hydrogen-bond donors and acceptors or charged groups in the binding site. These positions and the relative energy of each conformation are the input to our new program DISCO. It uses a clique-detection method to find superpositions that contain a least one conformation of each molecule and user-specified numbers of point types and chirality. DISCO is fast; for example, it takes about 1 min CPU to propose pharmacophores from 21 conformations of seven molecules. We typically run DISCO several times to compare alternative pharmacophore maps. For D2 dopamine agonists DISCO shows that the newer 2-aminothiazoles fit the traditional pharmacophore. Using site points correctly identifies the bioactive enantiomers of indoles to compare with catechols whereas using only ligand points leads to selecting the inactive enantiomer for the pharmacophore map. In addition, DISCO reproduces pharmacophore maps of benzodiazepines in the literature and proposes subtle improvements. Our experience suggests that clique-detection methods will find many applications in computational chemistry and computer-assisted molecular design. 相似文献
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Fattorusso E Romano A Scala F Taglialatela-Scafati O 《Molecules (Basel, Switzerland)》2008,13(7):1465-1471
Chemical analysis of the secondary metabolites of the Caribbean sponge Plakortis simplex, a source of many bioactive compounds, showed the presence of the new metabolite simplexidine (4), belonging to the extremely rare class of 4-alkyl-pyridinium alkaloids. The structural characterization of this molecule, based on spectroscopic methods, is reported. 相似文献
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Dr. David Lim Prof. Dr. Francesca Paradisi 《European journal of organic chemistry》2023,26(34):e202300496
Glycosylation of bioactive molecules has been found to improve the pharmacokinetic properties of the parent molecule. However, their syntheses often require tedious protecting group manipulations. The development of methodologies which allow direct aqueous conversion of unprotected sugars into glycosides is therefore an ambitious goal. Herein, we present a broadly applicable method for the synthesis of selenoglycosides in water. We show the ease of direct conjugation of unprotected glycosyl diselenides with various biomolecules, including resorcinol, resveratrol, and the antitumor agent, gimeracil, furnishing the corresponding selenoglycoconjugates in up to 96 % yield. We also demonstrate the oxidatively-triggered release of the bioactive drug from the sugar, priming these molecules for medicinal applications. The generality and broad substrate scope of this novel transformation will provide access to various selenium-containing glycomimetics and glycoconjugates. 相似文献
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