共查询到20条相似文献,搜索用时 15 毫秒
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Tom Bettens Marvin Hoffmann Prof. Mercedes Alonso Em. Prof. Paul Geerlings Prof. Andreas Dreuw Prof. Frank De Proft 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(10):3397-3406
A hitherto unexplored class of molecules for molecular force probe applications are expanded porphyrins. This work proves that mechanical force is an effective stimulus to trigger the interconversion between Hückel and Möbius topologies in [28]hexaphyrin, making these expanded porphyrins suitable to act as conformational mechanophores operating at mild (sub-1 nN ) force conditions. A straightforward approach based on distance matrices is proposed for the selection of pulling scenarios that promote either the planar Hückel topology or the three lowest lying Möbius topologies. This approach is supported by quantum mechanochemical calculations. Force distribution analyses reveal that [28]hexaphyrin selectively allocates the external mechanical energy to molecular regions that trigger Hückel–Möbius interconversions, explaining why certain pulling scenarios favor the Hückel two-sided topology and others favor Möbius single-sided topologies. The meso-substitution pattern on [28]hexaphyrin determines whether the energy difference between the different topologies can be overcome by mechanical activation. 相似文献
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Venkataramanarao G. Anand Simi K. Pushpan Sundararaman Venkatraman Tavarekere K. Chandrashekar 《Journal of Chemical Sciences》2003,115(5-6):711-720
Expanded porphyrins containing seven pyrrole/heterocyclic rings linked in a cyclic fashion are termed heptaphyrins. The number
ofπ-electrons in heptaphyrins depends on the number ofmeso carbon bridges used to link the heterocyclic rings, accordingly heptaphyrins with 28π-electrons and 30π-electrons are reported to date. Both condensation reactions of the appropriate precursors and acid-catalysed oxidative coupling
reactions have been utilized to synthesise the heptaphyrins. The 30π heptaphyrins exhibit rich structural diversity where some of the heterocyclic rings in the macrocycle undergo a 180° ring
flipping. An overview of the synthetic methods employed for the synthesis of heptaphyrins, their spectroscopic properties,
structural behaviour and aromatic properties are highlighted in this paper.
Dedicated to Professor C N R Rao on his 70th birthday 相似文献
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A Flexible Solution to Anion Transport: Powerful Anionophores Based on a Cyclohexane Scaffold 下载免费PDF全文
James A. Cooper Steven T. G. Street Prof. Anthony P. Davis 《Angewandte Chemie (International ed. in English)》2014,53(22):5609-5613
Transmembrane anion carriers (anionophores) have potential for biological activity, including the treatment of channelopathies such as cystic fibrosis. A new family of anionophores has been synthesized, in which three thiourea groups are mounted on a cyclohexane‐based scaffold. Though conceptually related to earlier polycyclic systems, these molecules are simpler and far more accessible. Preorganization is somewhat reduced compared to earlier systems, and anion affinities are correspondingly lower. However, transport activities set new records. This surprising performance suggests a role for controlled flexibility in the design of transmembrane anion carriers. 相似文献
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用先进流变扩展系统ARES(Advanced Rheology Expanded System)对聚苯乙烯的分子量和分子量分布进行了测定,并且将所得的结果与GPC的结果进行了比较,发现误差非常小.因此认为用ARES进行特定聚合物的分子量及分子量分布测定,是一种快速、准确的测定方法,对生产的质量控制有一定的帮助. 相似文献
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Jinan Wang Apurba Bhattarai Hung N. Do Sana Akhter Yinglong Miao 《Molecules (Basel, Switzerland)》2022,27(7)
G protein-coupled receptors (GPCRs) represent the largest family of human membrane proteins. Four subtypes of adenosine receptors (ARs), the A1AR, A2AAR, A2BAR and A3AR, each with a unique pharmacological profile and distribution within the tissues in the human body, mediate many physiological functions and serve as critical drug targets for treating numerous human diseases including cancer, neuropathic pain, cardiac ischemia, stroke and diabetes. The A1AR and A3AR preferentially couple to the Gi/o proteins, while the A2AAR and A2BAR prefer coupling to the Gs proteins. Adenosine receptors were the first subclass of GPCRs that had experimental structures determined in complex with distinct G proteins. Here, we will review recent studies in molecular simulations and computer-aided drug discovery of the adenosine receptors and also highlight their future research opportunities. 相似文献
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Dr. Oscar Francesconi Prof. Cristina Nativi Dr. Gabriele Gabrielli Matteo Gentili Marco Palchetti Beatrice Bonora Dr. Stefano Roelens 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(35):11742-11752
Synthetic ditopic receptors, designed for the molecular recognition of dimannosides, have been prepared by bridging two monotopic units effectively recognizing mannosides with linkers of the appropriate size and flexibility, endowed with hydrogen‐bonding groups. Affinities toward the α and β glycosides of the biologically relevant Manα(1–2)Man disaccharide were measured by NMR spectroscopy and isothermal titration calorimetry (ITC) in polar organic media (30–40 % DMF in chloroform). Significant selectivities and affinities in the micromolar range were observed in most cases, with two newly designed receptors being the most effective receptors of the set, together with a distinct preference of the dimannosides for the (S) enantiomer of the receptor in all cases. A 3D view of the recognition mode was elucidated by a combined NMR spectroscopic/molecular modeling approach, showing the dimannoside included in the cleft of the receptor. Compared to the monotopic precursors, the ditopic receptors showed markedly improved recognition properties, proving the efficacy of the modular receptor design for the recognition of disaccharides. 相似文献
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Michael Herm Thomas Schrader 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1):749-752
Synthetic models of the natural adrenergic receptors are presented, and their binding properties to several biologically important amines and amino alcohols in dimethylsulfoxide and methanol are discussed. NMR titrations have been carried out to determine their binding constants. 相似文献
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Dr. Melanie Rauschenberg Dr. Sateesh Bandaru Dr. Mark P. Waller Prof. Dr. Bart Jan Ravoo 《Chemistry (Weinheim an der Bergstrasse, Germany)》2014,20(10):2770-2782
A broad spectrum of physiological processes is mediated by highly specific noncovalent interactions of carbohydrates and proteins. In a recent communication we identified several cyclic hexapeptides in a dynamic combinatorial library that interact selectively with carbohydrates with high binding constants in water. Herein, we report a detailed investigation of the noncovalent interaction of two cyclic hexapeptides (Cys‐His‐Cys (which we call HisHis) and Cys‐Tyr‐Cys (which we call TyrTyr)) with a selection of monosaccharides and disaccharides in aqueous solution. The parallel and antiparallel isomers of HisHis or TyrTyr were synthesized separately, and their interaction with monosaccharides and disaccharides in aqueous solution was studied by isothermal titration calorimetry, NMR spectroscopic titrations, and circular dichroism spectroscopy. From these measurements, we identified particularly stable complexes (Ka>1000 M ?1) of the parallel isomer of HisHis with N‐acetylneuraminic acid and with methyl‐α‐D ‐galactopyranoside as well as of both isomers of TyrTyr with trehalose. To gain further insight into the structure of the peptide–carbohydrate complexes, structure prediction was performed using quantum chemical methods. The calculations confirm the selectivity observed in the experiments and indicate the formation of multiple intermolecular hydrogen bonds in the most stable complexes. 相似文献
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卟啉及其衍生物的π电子共轭平面结构,使其具有独特的光电性能和良好的热稳定性,在仿生、催化、医学及材料科学等领域得到了广泛的应用。随着自组装技术的不断发展,其在制备功能化超薄膜方面表现出显著的优越性。本文重点介绍了卟啉及其衍生物自组装超薄膜的制备方法,并总结了近年来卟啉自组装膜在光电转换方面的研究进展。 相似文献
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通过激光解吸电离飞行时间质谱对meso-四(对烷氧苯基)卟啉金属银配合物进行了表征.样品溶解在氯仿中,以正离子方式记录谱图,结果发现除了产生目标化合物分子离子峰外,没有任何碎片峰.激光解吸电离飞行时间质谱是表征这种meso-四(对烷氧苯基)卟啉金属银配合物有效的方法. 相似文献
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合成了2个新型氨基硫脲分子钳主体3a(1,3-二(o-甲苯氧乙酰氨基硫脲甲酰基)苯)和3b(1,3-二(p-甲苯氧乙酰氨基硫脲甲酰基)苯),利用UV-Vis和1H NMR测试其对F-、AcO-、Cl-、Br-和I-的阴离子识别性质。 结果表明,主体分子在DMSO溶液中对F-和AcO-表现出明显的选择性识别。 1H NMR光谱证明,主体分子与阴离子之间以氢键相结合,结合Job曲线得出主体分子与阴离子之间形成1∶1型氢键缔合物。 讨论了NH识别位点数及空间结构对识别性质的影响。 与硫脲对比,主体3a具有多个NH结合位点,可形成多个氢键,结合常数(Ks)更大。 与化合物3b相比,主体3a较大的空间位阻阻碍了其与阴离子的结合,因此两种主体分子与F-和AcO-结合常数均体现为Ks(F-)>Ks(AcO-)。 相似文献