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Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy Computation

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Research 2024年第1期2023卷 663-674页

作者： Yang Yu Zhe Wang Lingling Wang Qinghua Wang Rongfan Tang Sutong Xiang Qirui Deng Tingjun Hou Huiyong Sun department of Medicinal chemistry China Pharmaceutical UniversityNanjing 210009JiangsuP.R.China Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University College of Pharmaceutical SciencesZhejiang UniversityHangzhou 310058ZhejiangP.R.China

Anaplastic lymphoma kinase(ALK),a tyrosine receptor kinase,has been proven to be associated with the occurrence of numerous *** there have been already at least 3 generations of ALK inhibitors approved by FDA or in clinical trials,the occurrence of various mutations seriously attenuates the effectiveness of the ***,most of the drug resistance mechanisms still remain ***,it is necessary to reveal the bottom reasons of the drug resistance mechanisms caused by the *** this work,on the basis of verifying the accuracy of 2 main kinds of binding free energy calculation methodologies[end-point method of Molecular Mechanics with poisson-Boltzmann/generalized Born and Surface Area(MM/pB(gB)SA)and alchemical method of Thermodynamic Integration(TI)],we performed a systematic analysis on the ALK systems to explore the underlying shared and specific drug resistance mechanisms,covering the one-drug-multiple-mutation and multiple-drug-onemutation cases.

关键词： drugs Anaplastic clinical

Interfacial oxidized pd species dominate catalytic hydrogenation of polar unsaturated bonds

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Nano Research 2024年第1期17卷 228-234页

作者： pengyao You Shaoqi Zhan pengpeng Ruan Ruixuan Qin Shiguang Mo Yazhou Zhang Kunlong Liu Lansun Zheng Nanfeng Zheng State Key Laboratory for physical chemistry of Solid Surfaces Collaborative Innovation Center of Chemistry for Energy Materialsand Department of ChemistryCollege of Chemistry and Chemical EngineeringXiamen UniversityXiamen 361005China department of chemistry BMCUppsala UniversityBMC Box 576Uppsala S-75123Sweden department of chemistry University of OxfordOxford OX13QZUK

The determination of catalytically active sites is crucial for the design of efficient and stable catalysts toward desired ***,the complexity of supported noble metal catalysts has led to controversy over the locations of catalytically active sites(e.g.,metal,support,and metal/support interface).Here we develop a structurally controllable catalyst system(pd/SBA-15)to reveal the catalytic active sites for the selective hydrogenation of ketones to alcohol using acetophenone hydrogenation as model *** investigations demonstrated that unsupported pd nanocrystals have no catalytic activity for acetophenone ***,oxidized pd species were catalytically highly active for acetophenone *** catalytic activity decreased with the decreased oxidation state of *** work provides insights into the hydrogenation mechanism of ketones but also other unsaturated compounds containing polar bonds,e.g.,nitrobenzene,N-benzylidene-benzylamine,and carbon dioxide.

关键词： oxidized pd metal/oxide interface constant particle size pd/SBA-15 acetophenone hydrogenation

Dynamic Measurement of Intracellular pH Based on Bioluminescent Bacteria

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Chemical Research in Chinese Universities 2024年第2期40卷 287-292页

作者： LI Yaohua WANg Wei State Key Laboratory of Analytical chemistry for Life Science School of Chemistry and Chemical EngineeringChemBIC(Chemistry and Biomedicine Innovation Center)Nanjing UniversityNanjing210023P.R.China

Intracellular pH(pHi)is a fundamental indicator of cellular physiological state,regulating cellular state and function,and has important research *** various probes for measuring intracellular pH were available,it is challenging to reflect pHi in real-time and reversible ***,we developed a whole-cell bioluminescent(BL)probe based on wild type BL bacteria,photobacterium phosphoreum(***),to determine and image *** dependence of BL intensity of *** on pH values of culture solutions was *** was found that BL intensity could respond to the change of pH values rapidly and *** further revealed that *** maintained pH homeostasis in the extracellular pH(pHe)within the range of 5.0–7.0,while intracellular pH homeostasis was destroyed at the alkaline *** method opens up the enormous potential of BL bacteria as an alternative to fluorescence for monitoring and imaging pHi.

关键词： Bioluminescence p.phosphoreum Intracellular pH Cell imaging

Chemically Mediated Interactions between grapevine, Aphid, Ladybird, and Ant in the Context of Insect Chemical Ecology

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phyton-International Journal of Experimental Botany 2024年第7期93卷 1523-1542页

作者： Taghreed Alsufyani Noura J.Alotaibi Nour Houda M’sakni Mona A.Almalki Eman M.Alghamdi department of chemistry College of ScienceTaif UniversityP.O.Box 11099Taif21944Saudi Arabia department of Biology College of ScienceTaif UniversityP.O.Box 11099Taif21944Saudi Arabia chemistry department Faculty of ScienceKing AbdulAziz UniversityP.O.Box 80200Jeddah21589Saudi Arabia

This study simpliﬁes the complex relationship among grapevine plants,aphids,ladybirds,and ants,which is essential for effective pest management and ecological *** study investigated the impact of aphid attacks and the presence of ants and ladybirds on the volatile compounds proﬁle released into the chemosphere of the community consisting of the common vine Vitis vinifera,the aphid Aphis illinoisensis,the ladybird Cocci-nella undecimpunctata-and the ant Tapinoma *** study aims to analyze the volatile compounds emitted by the grapevine and surrounding insects in response to these intricate *** extraction of volatile organic compounds(VOCs)was carried out using closed-loop stripping(CLS)and then analyzed via gas chromatography-mass spectrometry(gC-MS)and principles coordinated analysis(pCA)was *** grapevine was exposed to different types and order of treatments,including non-infested,aphid-infested,aphid-infested with ant,aphid-infested with ladybird,and various combinations of ant and *** the aphid attack,the outcomes uncovered massive alterations in the volatile compound proﬁ*** grapevine displayed distinct emissions of germacrene D,an alcohol,and an alkene compared to non-infested *** characteristic VOC proﬁle was the share of infested grapes in the presence of ants,with benzene derivatives and sesquiterpenes dominating the *** coexistence of ladybirds with ants and aphids resulted in a dif-ferent volatile proﬁle characterized by elevated levels of aldehydes,ketones,α-farnesene,and its hydroxy *** was concluded that the emission of VOCs into the chemosphere of the grapevine communities varied qualitatively and quantitatively depending on the level of the relationship complexity within each community in response to the infestation of grapevines by aphids,the presence of ladybirds as natural predators,and the presence of ant as *** grapevine’s status-dependent compounds

关键词： Aphids Aphis illinoisensis volatile organic compounds chemosphere pest management gas chromatography-mass spectrometry closed-loop stripping

photochromic radical states in 3D covalent organic frameworks with zyg topology for enhanced photocatalysis

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National Science Review 2024年第7期11卷 177-188页

作者： Tian-Tian Ma guo-Zhang Huang Xiao-Han Wang Yan Liang Run-Han Li Bin Wang Su-Juan Yao Jia-peng Liao Shun-Li Li Yong Yan Ya-Qian Lan School of chemistry South China Normal University department of chemistry Guangdong Provincial Key Laboratory of Catalytic Chemistry Southern University of Science and Technology

Covalent-organic frameworks（COFs） with photoinduced donor-acceptor（D-A） radical pairs show enhanced photocatalytic activity in principle. However, achieving long-lived charge separation in COFs proves challenging due to the rapid charge recombination. Here, we develop a novel strategy by combining[6 + 4] nodes to construct zyg-type 3D COFs, first reported in COF chemistry. This structure type exhibits a fused Olympic-rings-like shape, which provides a platform for stabilizing the photoinduced D-A radical pairs. The zyg-type COFs containing catalytically active moieties such as triphenylamine and phenothiazine（pTZ） show superior photocatalytic production rates of hydrogen peroxide（H2O2）. Significantly, the photochromic radical states of these COFs show up to 400% enhancement in photocatalytic activity compared to the parent states, achieving a remarkable H2O2synthesis rate of 3324 μmol g-1h-1, which makes the pTZ-COF one of the best crystalline porous photocatalysts in H2O2production. This work will shed light on the synthesis of efficient 3D COF photocatalysts built on topologies that can facilitate photogenerating D-A radical pairs for enhanced photocatalysis.

关键词： 3D covalent-organic frameworks photochromic radical states donor and acceptor hydrogen peroxide photocatalysis

Coordination-driven self-assembly of a molecular 818knot and molecular borromean rings

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Science China chemistry 2024年第11期67卷 3652-3656页

作者： Xiang gao Dong Liu Hai-Ning Zhang guo-Xin Jin department of chemistry Fudan University

We report the facile construction of a molecular 818knot and a molecular Borromean rings assembly through self-assembly directed by Cp*Rh corner units. Two curved ligands of similar size and shape were used in this study. The slight steric differences between the two ligands induce the formation of distinctly different topologies of the assembled products. The structures were confirmed by single-crystal X-ray analysis and nuclear magnetic resonance spectroscopy.

关键词： coordination-driven Cp*Rh 818 knot Borromean rings

Inorganic ionic polymerization:From biomineralization to materials manufacturing

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Nano Research 2024年第2期17卷 550-569页

作者： Yanhua Sang Kexin Qin Ruikang Tang Zhaoming Liu department of chemistry Zhejiang UniversityHangzhou 310058China

Biomineralization process regulates the growth of inorganic minerals by complex molecules,proteins,and cells,endowing bio-materials with marvels structures and excellent *** intricate structures and compositions found in biominerals have inspired scientists to design and synthesize numerous artificial biomimetic *** methodology for controlling the formation of inorganics plays a pivotal role in achieving biomimetic structures and ***,the current approach predominantly relies on the classical nucleation theory,which hinders the precise preparation of inorganic materials by replicating the biomineralization ***,the development of“inorganic ionic polymerization”strategy has enabled us to regulate the arrangement of inorganic ions from solution to solid phase,which establishes an artificial way to produce inorganic materials analogous to the biomineralization *** on inorganic ionic polymerization,a series of achievements have been realized for the biomimetic preparation,including moldable construction of inorganic materials,hard tissue regeneration,and high-performance biomimetic ***,the utilization of inorganic ionic polymerization has also facilitated the production of numerous advanced materials,including novel structures that exceed the current knowledge of materials *** inorganic ionic polymerization system provides new artificial strategies and methodologies for the controllable synthesis of inorganics,which mimics the biomineralization process,paving the way for the future development of more high-performance materials.

关键词： biomineralization inorganic ionic polymerization biomimetic materials crystal growth synthetic methodology

Atomically dispersed materials:Ideal catalysts in atomic era

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Nano Research 2024年第1期17卷 18-38页

作者： Tao gan Dingsheng Wang department of chemistry Tsinghua UniversityBeijing 100084China

Catalysts can accelerate the chemical reaction rate and effectively promote the molecules transformation,which is of great significance in the research of chemical industry and material *** extreme utilization of reactive sites has led to the emergence and development of atomically dispersed materials(ADMs).The highly active coordination unsaturated metal sites and fully utilized metal atoms make ADMs show great potential in catalytic *** adjustment of coordination environment and electronic structure provides more possibilities for constructing reactive centers with different *** review summarized the application and research progress of ADMs in different *** design strategy and structure–activity relationship of ADMs for specific reactions were summarized and ***,we also provided advices for the challenges and opportunities faced by ADMs in catalytic reactions.

关键词： atomically dispersed materials catalysis organic synthesis battery sensor enzyme

Electrochemical conversion of organic compounds and inorganic small molecules

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Science China chemistry 2024年第10期67卷 3223-3246页

作者： Weimei Zeng Youai Qiu department of chemistry Nankai UniversityTianjin 300071China

Electrochemical synthesis presents a facile and sustainable strategy to produce valuable *** review summarizes the most recent advances in electrosynthesizing value-added compounds with inorganic small ***“small molecules”refers to a broad spectrum of chemicals,we mainly focus on the electrochemical conversion of CO_(2),H_(2)O/D_(2)O,NH_(3)and SO_(2)until March *** review intends to compare the results and display general trends throughout the field,with an emphasis on the substrate scope and mechanical ***,we propose several techniques and protocols that can enable a more fundamental understanding of the electrochemical reaction involving inorganic small molecules and help drive this methodology toward commercialization.

关键词： electrochemical synthesis inorganic small molecule organic synthesis carbon dioxide water