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G蛋白偶联受体 1

γ-氨基丁酸A型受体 1

人工智能 1

单萜 1

多组学 1

烟碱型乙酰胆碱受体 1

精油 1

芳樟醇 1

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Crystal-to-crystal transformation from the triclinic to the cubic crystal system by partial desolvation

Qianqian Guo, Irmgard Kalf, Ulli Englert

《化学科学与工程前沿（英文）》 2018年 第12卷 第3期   页码 433-439 doi: 10.1007/s11705-018-1743-6

摘要：

Diffusion reaction of the labile building block Mg(acacCN)2 (acacCN= 3-cyanoacetylacetonate) with silver salts leads to a series of solvated Mg/Ag bimetallic coordination polymers with composition [Mg(acacCN)3Ag]·solvent. Despite their common stoichiometry, the topology of these polymers depends on the solvent of crystallization. The two-dimensional coordination compound [Mg(acacCN)3Ag]·4CHCl3 in space group P1‾ is obtained as platelet-shaped crystals from a mixture of methanol and chloroform. When kept in the reaction mixture, these thin plates within one week convert to isometric tetrahedral crystals of the 3D network [Mg(acacCN)3Ag]·2CHCl3 in the cubic space group P213. The transformation reaction proceeds via dissolution and recrystallization. The co-crystallized solvent molecules play an important role for stabilizing the target structure: They subtend Cl···Cl contacts and interact via non-classical C–H···O hydrogen bonds with the coordination framework. In the new cubic coordination network, both Mg(II) and Ag(I) adopt octahedral coordination, with unprecedented face-sharing by bridging O atoms of three acetylacetonato moieties. Prolonged standing of [Mg(acacCN)3Ag]·2CHCl3 in the reaction medium leads to further degradation, under formation of [Ag(acacCN)].

关键词： ditopic ligand     substituted acetylacetone     desolvation     diffraction    

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Surface modification by ligand growth strategy for dense copper bismuth film as photocathode to enhance

《能源前沿（英文）》 doi: 10.1007/s11708-023-0893-5

摘要： Hydrogen production from photoelectrochemical (PEC) water splitting has been regarded as a promising way to utilize renewable and endless solar energy. However, semiconductor film grown on photoelectrode suffers from numerous challenges, leading to the poor PEC performance. Herein, a straightforward sol-gel method with the ligand-induced growth strategy was employed to obtain dense and homogeneous copper bismuthate photocathodes for PEC hydrogen evolution reaction. By various characterizations, it was found that the nucleation and surface growth of CuBi2O4 layer induced by 2-methoxyethanol ligand (2-CuBi2O4) demonstrated a decent crystallinity and coverage, as well as a large grain size and a low oxygen vacancy concentration, leading to the good ability of light absorption and carrier migration. Consequently, under simulated sunlight irradiation (AM1.5G, 100 mW/cm2), the 2-CuBi2O4 photocathode achieved an enhanced photocurrent density of −1.34 mA·cm−2 at 0.4 V versus the reversible hydrogen electrode and a promising applied bias photon-to-current efficiency of 0.586%. This surface modification by ligand growth strategy will shed light on the future design of advanced photoelectrodes for PEC water splitting.

关键词： copper bismuthate     photocathode     ligand growth strategy     dense film     PEC    

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Highly selective detection of copper(II) by a “ligand-free” conjugated copolymer in nucleophilic solvents

Weixing Deng, Pengfei Sun, Quli Fan, Lei Zhang, Tsuyoshi Minami

《化学科学与工程前沿（英文）》 2020年 第14卷 第1期   页码 105-111 doi: 10.1007/s11705-019-1791-6

摘要： The synthesis of -cyclohexyl carbamate-attached fluorene- -phenylene copolymer (PFPNCC) and the use of PFPNCC as a “ligand-free” fluorescent chemosensor for Cu(II) are described. Addition of Cu(II) can efficiently quench the fluorescence of PFPNCC in nucleophilic solvents such as DMF and DMSO, but not in low nucleophilic solvents such as 1,4-dioxane and THF. Ultraviolet-visible spectra of the mixture of the conjugated polymer and Cu(II) indicate the presence of a reduced Cu(I) ion in the solution. Furthermore, fluorescence recovery of PFPNCC observed at low temperature suggests that the quenching and reducing mechanism is most probably due to a photo-induced electron transfer from excited PFPNCC to Cu(II). Our findings provide a novel strategy for highly selective conjugated polymer-based chemosensors for various target analytes, albeit “ligand-free”.

关键词： ligand-free     fluorescent chemosensor     copper     photo-induced electron transfer    

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Synthesis of vinylferrocene and the ligand-exchange reaction between its copolymer and carbon nanotubes

Ran SHI,Hai WANG,Ping TANG,Yuezhen BIN

《化学科学与工程前沿（英文）》 2014年 第8卷 第2期   页码 171-178 doi: 10.1007/s11705-014-1428-8

摘要： To improve the dispersibility of carbon nanotubes (CNTs), poly(vinylferrocene- -styrene) (poly(Vf- -St)), was grafted onto the surface of CNTs by a ligand-exchange reaction. Poly(Vf- -St) was obtained by a radical copolymerization reaction using styrene and vinylferrocene as the monomers. The vinylferrocene was synthesized from ferrocene via a Friedel-Crafts acylation. The molecular weight, molecular weight distribution, and amount of Vf in the poly(Vf- -St) were 1.32 × 10 , 1.69 and 17.6% respectively. The degree of grafting of the copolymer onto the CNTs surface was calculated from thermogravimetric analysis and varied from 27.1% to 79.7%. The addition of the poly(Vf- -St) greatly promoted the dispersibility of the modified CNTs in anhydrous alcohol. The electrical conductivity of composites prepared from the polymer-grafted CNTs and copolymer (acrylonitrile, 1,3-butadiene and styrene, ABS) strongly depended on the degree of grafting. These results show that the amount of polymer grafted onto the surface of CNTs can be controlled and that the electrical properties of composites prepared with these grafted polymers can be tuned.

关键词： vinylferrocene     poly (Vf-co-St)     CNTs     dispersibility    

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Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

《化学科学与工程前沿（英文）》 2013年 第7卷 第4期   页码 456-463 doi: 10.1007/s11705-013-1357-y

摘要： Hydrophobic charge induction chromatography (HCIC) is a mixed-mode chromatography which is advantageous for high adsorption capacity and facile elution. The effect of the ligand chain length on protein behavior in HCIC was studied. A coarse-grain adsorbent pore model established in an earlier work was modified to construct adsorbents with different chain lengths, including one with shorter ligands (CL2) and one with longer ligands (CL4). The adsorption, desorption, and conformational transition of the proteins with CL2 and CL4 were examined using molecular dynamics simulations. The ligand chain length has a significant effect on both the probability and the irreversibility of the adsorption/desorption. Longer ligands reduced the energy barrier of adsorption, leading to stronger and more irreversible adsorption, as well as a little more unfolding of the protein. The simulation results elucidated the effect of the ligand chain length, which is beneficial for the rational design of adsorbents and parameter optimization for high-performance HCIC.

关键词： adsorption     desorption     irreversibility     protein conformational transition     molecular dynamics simulation    

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BGB-A445, a novel non-ligand-blocking agonistic anti-OX40 antibody, exhibits superior immune activation

《医学前沿（英文）》 doi: 10.1007/s11684-023-0996-8

摘要： OX40 is a costimulatory receptor that is expressed primarily on activated CD4+, CD8+, and regulatory T cells. The ligation of OX40 to its sole ligand OX40L potentiates T cell expansion, differentiation, and activation and also promotes dendritic cells to mature to enhance their cytokine production. Therefore, the use of agonistic anti-OX40 antibodies for cancer immunotherapy has gained great interest. However, most of the agonistic anti-OX40 antibodies in the clinic are OX40L-competitive and show limited efficacy. Here, we discovered that BGB-A445, a non-ligand-competitive agonistic anti-OX40 antibody currently under clinical investigation, induced optimal T cell activation without impairing dendritic cell function. In addition, BGB-A445 dose-dependently and significantly depleted regulatory T cells in vitro and in vivo via antibody-dependent cellular cytotoxicity. In the MC38 syngeneic model established in humanized OX40 knock-in mice, BGB-A445 demonstrated robust and dose-dependent antitumor efficacy, whereas the ligand-competitive anti-OX40 antibody showed antitumor efficacy characterized by a hook effect. Furthermore, BGB-A445 demonstrated a strong combination antitumor effect with an anti-PD-1 antibody. Taken together, our findings show that BGB-A445, which does not block OX40–OX40L interaction in contrast to clinical-stage anti-OX40 antibodies, shows superior immune-stimulating effects and antitumor efficacy and thus warrants further clinical investigation.

关键词： BGB-A445     OX40     agonistic antibody     OX40L noncompetitive    

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Fabrication of recyclable Fe chelated aminated polypropylene fiber for efficient clean-up of phosphate wastewater

《化学科学与工程前沿（英文）》 2023年 第17卷 第7期   页码 840-852 doi: 10.1007/s11705-022-2253-0

摘要： Herein, a Fe3+-loaded aminated polypropylene fiber has been reported as an efficient phosphate adsorbent. The remarkable phosphate removal ability of the fiber is due to Fe3+ immobilization, and it demonstrates a maximum adsorption capacity of 33.94 mg·P·g–1. Adsorption experiments showed that the fiber is applicable over a wide pH range from 2 to 9. Furthermore, the adsorption kinetics and isotherm data were consistent with the pseudo-second-order and Langmuir adsorption models, respectively. The adsorption equilibrium of the fiber for phosphate was reached within 60 min, indicating an efficient monolayer chemisorption process. Moreover, the adsorbent maintained prominent phosphate removal in the presence of competitive ions such as NO3– and Cl–, exhibiting high selectivity. More importantly, the fiber demonstrated excellent reusability (5 times) and low adsorption limit below 0.02 mg·P·g–1. In addition, the phosphate removal efficiency of the fiber can exceed 99% under continuous flow conditions. The adsorption mechanism was studied by X-ray photoelectron spectroscopy, showing that the adsorption of phosphate on the fiber mainly depended on the chemical adsorption of the modified Fe3+. Overall, this study proves that the fiber possesses many advantages for phosphate removal, including high adsorption efficiency, lower treatment limit, good recyclability, and environmental friendliness.

关键词： phosphate adsorption     aminated polypropylene fiber     Fe3+     ligand exchange     reusability    

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人工智能加速GPCR配体的发现 Review

陈伟, 宋驰, 冷梁, 张三印, 陈士林

《工程（英文）》 2024年 第32卷 第1期   页码 19-29 doi: 10.1016/j.eng.2023.09.011

摘要：

G蛋白偶联受体（GPCR）在多种生理过程中发挥着关键作用，是新药发现的重要靶标。然而，传统的GPCR配体发现方法需要投入大量的时间和资源。人工智能方法的出现为GPCR配体的识别和优化提供了有利的工具，改变了GPCR配体发现的研究方式。本文从数据资源、数据描述、模型设计等方面介绍了如何利用人工智能方法构建GPCR配体发现模型，并分析了人工智能方法在GPCR药物领域的应用；提出了一种基于人工智能方法整合多组学数据的GPCR配体筛选策略；探讨了人工智能方法在GPCR研究领域面临的挑战和未来发展方向。人工智能方法与多学科的交叉融合将提高GPCR配体发现的效率。

关键词： G蛋白偶联受体     配体     人工智能     多组学     药物发现    

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4-1BBL expressed by eukaryotic cells activates immune cells and suppresses the progression of murine tumor

Hui QIU, Hui ZHANG, Zuohua FENG

《医学前沿（英文）》 2009年 第3卷 第1期   页码 20-25 doi: 10.1007/s11684-009-0006-9

摘要： The interaction by co-stimulatory molecules 4-1BB and 4-1BB ligand (4-1BBL) plays an important role in the activation, proliferation and differentiation of T lymphocytes. The function of 4-1BB/4-1BBL expressed by the immune cells has been the focus for many tumor immunotherapy efforts. In this study, 4-1BBL was expressed in non-immune cells and non-tumor cells, and the role of 4-1BBL in lymphocyte activation and tumor suppression was investigated. The plasmid p4-1BBL containing the full length of mouse 4-1BBL cDNA sequence was constructed, and the plasmid was transfected into baby hamster kidney (BHK) cells and murine muscle cells by means of lipofectin-mediated or naked plasmid DNA injection into the muscle directly. The study demonstrated that the molecule 4-1BBL expressed by BHK cells could enhance the proliferation and cytotoxicity of lymphocytes, and it could increase the expression level of IL-2 and IFN-γ. The treatment with plasmid p4-1BBL revealed that the number of CD8 T cells in the peri-tumoral tissue increased markedly, and the growth rate of the tumor was significantly lower than that of control group. These findings suggest that expression of 4-1BBL by normal cells in the tumor microenvironment can enhance the proliferation and other functions of T lymphocytes. This therapeutic method may provide a promising approach for tumor immunotherapy.

关键词： 4-1BB ligand     tumor immunotherapy     tumor microenvironment    

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A mini review on strategies for heterogenization of rhodium-based hydroformylation catalysts

Cunyao Li, Wenlong Wang, Li Yan, Yunjie Ding

《化学科学与工程前沿（英文）》 2018年 第12卷 第1期   页码 113-123 doi: 10.1007/s11705-017-1672-9

摘要： Hydroformylation has been widely used in industry to manufacture high value-added aldehydes and alcohols, and is considered as the largest homogenously catalyzed process in industry. However, this process often suffers from complicated operation and the difficulty in catalyst recycling. It is highly desirable to develop a heterogeneous catalyst that enables the catalyst recovery without sacrificing the activity and selectivity. There are two strategies to afford such a catalyst for the hydrofromylation: immobilized catalysts on solid support and porous organic ligand (POL)-supported catalysts. In the latter, high concentration of phosphine ligands in the catalyst framework is favorable for the high dispersion of rhodium species and the formation of Rh-P multiple bonds, which endow the catalysts with high activity and stability respectively. Besides, the high linear regioselectivity could be achieved through the copolymerization of vinyl functionalized bidentate ligand (vinyl biphephos) and monodentate ligand (3vPPh ) into the catalyst framework. The newly-emerging POL-supported catalysts have great perspectives in the industrial hydroformylation.

关键词： hydroformylation     porous organic ligand (POL)-supported catalysts     heterogeneous catalysis     high stability     immobilization catalysts    

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Effects of ancillary ligands in acceptorless benzyl alcohol dehydrogenation mediated by phosphine-free cobalt complexes

《化学科学与工程前沿（英文）》 2023年 第17卷 第3期   页码 314-325 doi: 10.1007/s11705-022-2219-2

摘要： Acceptorless alcohol dehydrogenation stands out as one of the most promising strategies in hydrogen storage technologies. Among various catalytic systems for this reaction, cost-effective molecular catalysts using phosphine-free ligands have gained considerable attention. However, the central challenge for using non-precious metals is to overcome the propensity of reacting by one-electron pathway. Herein, we synthesized a phosphine-free η5-C5Me5-Co complex by using the metal–ligand cooperative strategy and compared its activity with analogous catalysts toward acceptorless alcohol dehydrogenation. The catalyst showed excellent performance with a turnover number of 130.4 and a selectivity close to 100%. The improved performance among the class of η5-C5Me5-Co complexes could be attributed to the more accessible Co center and its cooperation with the redox-active ligand. To further study the systematic structure-activity relationship, we investigated the electronic structures of η5-C5Me5-Co complexes by a set of characterizations. The results showed that the redox-active ligand has a significant influence on the η5-C5Me5-Co moiety. In the meantime, the proximal O−/OH group is beneficial for shuttling protons. For the catalytic cycle, two dehydrogenation scenarios were interrogated through density functional theory, and the result suggested that the outer-sphere pathway was preferred. The formation of a dihydrogen complex was the rate-determining step with a ΔG value of 16.9 kcal∙mol‒1. The electron population demonstrated that the η5-C5Me5 ligand played a key role in stabilizing transition states during dehydrogenation steps. This work identified the roles of vital ligand components to boost catalytic performance and offered rationales for designing metal–ligand cooperative nonprecious metal complexes.

关键词： acceptorless alcohol dehydrogenation     η5-C5Me5-Co     metal–ligand cooperation     theoretical calculation    

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Simultaneous removal of arsenate and fluoride from water by Al-Fe (hydr)oxides

Junlian QIAO, Zimin CUI, Yuankui SUN, Qinghai HU, Xiaohong GUAN

《环境科学与工程前沿（英文）》 2014年 第8卷 第2期   页码 169-179 doi: 10.1007/s11783-013-0533-0

摘要： Al-Fe (hydr)oxides with different Al/Fe molar ratios (4∶1, 1∶1, 1∶4, 0∶1) were prepared using a co-precipitation method and were then employed for simultaneous removal of arsenate and fluoride. The 4Al:Fe was superior to other adsorbents for removal of arsenate and fluoride in the pH range of 5.0–9.0. The adsorption capacity of the Al-Fe (hydr)oxides for arsenate and fluoride at pH 6.5±0.3 increased with increasing Al content in the adsorbents. The linear relationship between the amount of OH released from the adsorbent and the amount of arsenate or fluoride adsorbent by 4Al:Fe indicated that the adsorption of arsenate and fluoride by Al-Fe (hydr)oxides was realized primarily through quantitative ligand exchange. Moreover, there was a very good correlation between the surface hydroxyl group densities of Al-Fe (hydr)oxides and their adsorption capacities for arsenate or fluoride. The highest adsorption capacity for arsenate and fluoride by 4Al:Fe is mainly ascribed to its highest surface hydroxyl group density besides its largest pH . The dosage of adsorbent necessary to remove arsenate and fluoride to meet the drinking water standard was mainly determined by the presence of fluoride since fluoride was generally present in groundwater at much higher concentration than arsenate.

关键词： Al-Fe (hydr)oxides     groundwater     adsorption     hydroxyl group     ligand exchange    

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单萜类化合物芳樟醇、甲基丁香酚、草蒿脑和香茅醛对配体门控离子通道的作用模式 Article

Amy S. Li, Akimasa Iijima, Junhao Huang, Qing X. Li, Yongli Chen

《工程（英文）》 2020年 第6卷 第5期   页码 541-545 doi: 10.1016/j.eng.2019.07.027

摘要：

在传统的医学治疗中，精油被用作镇静剂、抗惊厥剂以及局部麻醉剂，还可以用作储藏食品、水果、蔬菜和谷物等的防腐剂，同时，它还能用作食品生产的生物农药。芳樟醇（LL）以及其他一些主要组分，如甲基丁香酚（ME）、草蒿脑（EG）和香茅醛是许多精油（如罗勒精油）中的活性化学成分。罗勒精油以及上述单萜类化合物在驱除害虫等方面有明显的功效。然而，这些化学成分的作用机制尚不明确。众所周知，γ-氨基丁酸A型受体（GABAAR）和烟碱型乙酰胆碱受体（nAChR）是目前市场上使用的合成杀虫剂的主要分子靶标。此外，GABAAR靶向治疗也已经有了数十年的临床应用实践，如巴比妥类药物和苯二氮类药物。在本研究中，我们研究了LL、ME、EG和香茅醛对GABAAR和nAChR的电生理作用，以进一步了解它们作为传统药物治疗剂和杀虫剂的多功能性。研究结果表明，LL对GABAAR和nAChR均有抑制作用，这或许可以解释LL的杀虫活性。LL是GABAAR的一种浓度依赖性、非竞争性抑制剂，因为在实验中我们发现，小鼠α1β3γ2L GABAAR的γ-氨基丁酸（GABA）半最大效应浓度（EC50）值不受LL影响：在LL不存在或存在5 mmol·L–1 LL的情况下，该半最大效应浓度值分别为(36.2 ± 7.9) μmol·L–1以及(36.1 ± 23.8) μmol·L–1。LL对GABAAR的半抑制浓度（IC50）约为3.2 mmol·L–1。考虑到在精油之中存在着多种单萜类化合物，所以LL可能与此前被表征为GABAAR激动剂和正变构调节物的ME以及其他单萜类化合物具有协同作用，这为LL的镇静、抗惊厥效用和杀虫活性提供了一种可能的解释。

关键词： 精油     γ-氨基丁酸A型受体     芳樟醇     单萜     烟碱型乙酰胆碱受体    

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标题 作者 时间 类型 操作

Crystal-to-crystal transformation from the triclinic to the cubic crystal system by partial desolvation

Qianqian Guo, Irmgard Kalf, Ulli Englert

期刊论文

Surface modification by ligand growth strategy for dense copper bismuth film as photocathode to enhance

期刊论文

Highly selective detection of copper(II) by a “ligand-free” conjugated copolymer in nucleophilic solvents

Weixing Deng, Pengfei Sun, Quli Fan, Lei Zhang, Tsuyoshi Minami

期刊论文

Synthesis of vinylferrocene and the ligand-exchange reaction between its copolymer and carbon nanotubes

Ran SHI,Hai WANG,Ping TANG,Yuezhen BIN

期刊论文

Effect of ligand chain length on hydrophobic charge induction chromatography revealed by molecular dynamics

Lin ZHANG, Yan SUN

期刊论文

BGB-A445, a novel non-ligand-blocking agonistic anti-OX40 antibody, exhibits superior immune activation

期刊论文

Fabrication of recyclable Fe chelated aminated polypropylene fiber for efficient clean-up of phosphate wastewater

期刊论文

人工智能加速GPCR配体的发现

陈伟, 宋驰, 冷梁, 张三印, 陈士林

期刊论文

4-1BBL expressed by eukaryotic cells activates immune cells and suppresses the progression of murine tumor

Hui QIU, Hui ZHANG, Zuohua FENG

期刊论文

A mini review on strategies for heterogenization of rhodium-based hydroformylation catalysts

Cunyao Li, Wenlong Wang, Li Yan, Yunjie Ding

期刊论文

Effects of ancillary ligands in acceptorless benzyl alcohol dehydrogenation mediated by phosphine-free cobalt complexes

期刊论文

Simultaneous removal of arsenate and fluoride from water by Al-Fe (hydr)oxides

Junlian QIAO, Zimin CUI, Yuankui SUN, Qinghai HU, Xiaohong GUAN

期刊论文

单萜类化合物芳樟醇、甲基丁香酚、草蒿脑和香茅醛对配体门控离子通道的作用模式

Amy S. Li, Akimasa Iijima, Junhao Huang, Qing X. Li, Yongli Chen

期刊论文