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Environment & Health 2024年第4期2卷 202-211页

作者： Xing-Xing Shi Zhi-Zheng Wang Yu-Liang Wang Fan Wang guang-fu yang National Key Laboratory of Green Pesticide Central China Normal UniversityWuhan 430079China

The widespread use of chemical products inevitably brings many side effects as environmental *** assessment of compounds to aquatic life plays an important role in protecting the environment from their ***,in vivo animal testing approaches for aquatic toxicity evaluation are timeconsuming,expensive,and ethically limited,especially when there are a great number of *** silico modeling methods can effectively improve the toxicity evaluation efficiency and save ***,we present a web-based server,AquaticTox,which incorporates a series of ensemble models to predict acute toxicity of organic compounds in aquatic organisms,covering Oncorhynchus mykiss,Pimephales promelas,Daphnia magna,Pseudokirchneriella subcapitata,and Tetrahymena *** predictive models are built through ensemble learning algorithms based on six base *** ensemble models outperform all corresponding single models,achieving area under the curve(AUC)scores of 0.75−*** to the best single models,the average precisions of the ensemble models have been increased by 12−22%.Additionally,a self-built knowledge base of the structure-aquatic toxic mode of action(MOA)relationship was integrated into AquaticTox for toxicity mechanism ***,the user-friendly tool(https://***/ccb/server/AquaticTox);could facilitate the identification of aquatic toxic chemicals and the design of green molecules.

关键词： ecotoxicity aquatic toxicity water environment protection toxicity prediction structure−toxicity relationship deep learning

Efficient synthesis of 4-substituted pyrazole via microwave-promoted Suzuki cross-coupling reaction

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Chinese Chemical Letters 2014年第5期25卷 705-709页

作者： Hua Cheng Qiong-You Wu Fan Han guang-fu yang Key Laboratory of Pesticide & Chemical Biology Ministry of EducationCollege of ChemistryCentral China Normal University

Pyrazoles and their derivatives are important heterocycles found in nature and present in numerous bioactive *** contrast to 3 or 5-aryl pyrazole,the preparation of 4-aryl pyrazole is fairly *** microwave irradiation,the synthesis of 4-substituted-arylpyrazole via Suzuki cross-coupling has been developed with a wide range of *** remarkable advantages of this method are mild reaction conditions,simple operation,high yield,and short reaction *** structures were identified by MS 1H NMR 13C NMR,and elemental analysis.

关键词： 4-Aryl pyrazoles Suzuki cross-coupling reactions 4-Iodo-1-methyl-1H-pyrazole Microwave irradiation

Photoacoustic imaging-guided chemo-photothermal combinational therapy based on emissive Pt(Ⅱ)metallacycle-loaded biomimic melanin dots

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Science China Chemistry 2021年第1期64卷 134-142页

作者： Chonglu Li Pei-Pei Jia Yu-Ling Xu Feng Ding Wen-Chao yang Yao Sun Xiao-Peng Li guang-Qiang Yin Lin Xu guang-fu yang Key Laboratory of Pesticide&Chemical Biology Ministry of EducationCollege of ChemistryCentral China Normal UniversityWuhan 430079China Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular EngineeringEast China Normal University.Shanghai 200062China Department of Chemistry University of South FloridaTampa 33620USA

Pt(Ⅱ)-based metallacycles,as an important family of supramolecular coordination complexes(SCCs),have exhibited excellent antitumor activity at the cell ***,the biomedical applications of Pt(Ⅱ)-based metallacycles for animal studies are still hindered by their poor stability,non-targeted tumour,and lack of detectable feedback for evaluating therapeutic ***,we propose a strategy that introduces melanin dots as a biomedical platform to load bright-emission Pt(Ⅱ)-based metallacycles,thereby constructing a theranostic agent that enables photoacoustic imaging(PAI)-guided chemo-photothermal combinational *** dots act as a protective carrier to preserve the integrity of Pt(Ⅱ)-based metallacycles before uptake by tumour ***,the PAI signal from melanin dots furnishes more comprehensive information on the ***,the heat generated after NIR laser irradiation can not only trigger the apoptosis of tumour cells but also promote the deeper penetration of Pt(Ⅱ)-based SCCs into tumour tissue,thus enhancing the efficiency of chemotherapy.

关键词： metallacycles supramolecular coordination complexes chemo-photothermal therapy photoacoustic imaging melanin dots

Distribution- and Metabolism-Based Drug Discovery: A Potassium-Competitive Acid Blocker as a Proof of Concept

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Research 2022年第4期2022卷 609-620页

作者： Ming-Shu Wang Yi Gong Lin-Sheng Zhuo Xing-Xing Shi Yan-guang Tian Chang-Kang Huang Wei Huang guang-fu yang Key Laboratory of Pesticide e Chemical Biology of Ministry of Education International Joint Research Center for Intelligent Biosensor Technology and HealthCollege of ChemistryCentral China Normal UniversityWuhan 430079China Nanjing Shuohui Pharmatechnology Co. Ltd.Nanjing 210046China

Conventional methods of drug design require compromise in the form of side effects to achieve sufficient efficacy because targeting drugs to specific organs remains ***,new strategies to design organ-specific drugs that induce little toxicity are *** on characteristic tissue niche-mediated drug distribution(TNMDD)and patterns of drug metabolism into specific intermediates,we propose a strategy of distribution-and metabolism-based drug design(DMBDD);through a physicochemical property-driven distribution optimization cooperated with a well-designed metabolism pathway,SH-337,a candidate potassium-competitive acid blocker(P-CAB),was ***-337 showed specific distribution in the stomach in the long term and was rapidly cleared from the systemic ***,SH-337 exerted a comparable pharmacological effect but a 3.3-fold higher no observed adverse effect level(NOAEL)compared with FDA-approved *** study contributes a proof-of-concept demonstration of DMBDD and provides a new perspective for the development of highly efficient,organ-specific drugs with low toxicity.

关键词： drugs organs Potassium

Stereochemistry of Thionation Reaction of 1,3,2-Dioxaphosphorinan-2-ones with Lawessen's Reagent

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Chinese Chemical Letters 1997年第4期8卷 269-270页

作者： Rui Lian SHAO Wei Shi MIAO guang fu yang(Institute of Elemento-Orgamc Chemistry, Nankai University, Tianin, 300071) NANKAI UNIV INST ELEMENTOORGAN CHEMTIANJIN 300071PEOPLES R CHINA

The stereochemistry of thionation reaction of 2 -substituted 4 -aryl- 5, 5 dimethyl - 1. 3. 2 -dioxaphosphorian-ones 1a-r with Lautssen's reagent (LR ) was reported in this paPer. The results indicated that the thionation reaction of LR proceeded predominantly with retention of *** mechanism leading to retention was proposed by assuming a cyclic pentacoordinated intermidiate.

关键词： ppm

How interfacial electron-donating defects influence the structure and charge of gold nanoparticles on TiO_(2)support

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Nano Research 2024年第7期17卷 5965-5974页

作者： guang-Jie Xia Yu fu Wei Cao Jun Li yang-Gang Wang Department of Chemistry and guangdong Provincial Key Laboratory of Catalysis Southern University of Science and TechnologyShenzhen 518055China School of Physical Sciences Great Bay UniversityDongguan 523000China Department of Chemistry Tsinghua UniversityBeijing 100084China

The reduction degree of TiO_(2)support is critical to the performances of metal *** many previous theoretical calculations,only the bridge oxygen vacancy(Ov)was considered as the electron-donating defect on reduced rutile TiO_(2)(r-TiO_(2−x))***,titanium adatoms(Tiad.),oxidized titanium islands(***),and acid hydroxyls(ObrH)also exist at the metal/support *** conducting density functional theory(DFT)calculations and ab initio molecular dynamics(AIMD)simulations,we compared r-TiO_(2−x)surfaces with Ov,Tiad.,***,and ObrH sites loaded with Au nanoparticles(NPs).The results showed the Au NPs were oxygen-phobic but titanium-philic,resulting in wetting of Ov and *** short contact with *** and *** Bader charges of Au NPs(QM)showed a good linear relationship with the ideal number of donating electrons(Ne)from the defective sites(QM=−KeNe+QM,S),demonstrating the intrinsic electron allocation at the *** Ov,Tiad.,and *** exhibited similar slopes(Ke),relatively steeper than that of *** means in the scope of Au NP charge state,the *** *** have a close electron-donating ability with Ov,but the ObrH donates relatively fewer *** linear relationship can be extended approximately to other *** higher the metal work function,the steeper the Ke for easier electron donation from defective *** stronger the metal oxygen affinity,the more positive the intercept(QM,S).That explains the easy generation of metallic or negative Pt and Au NPs on r-TiO_(2−x),but hard for Cu and Zn in *** provides theoretical guidance for regulating the charge of metal NPs over TiO_(2−x)supports.

关键词： metal-support interaction titanium oxide oxygen vacancy surface hydroxyl titanium adatom

Stereoselective Synthesis of 2-Chloro-4-Substituted-phenyl-5,5-Dimethyl-1,3,2-Dioxaphosphorinan-2-(Thi)ones

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Chinese Chemical Letters 1997年第10期8卷 855-858页

作者： Rui Lian SHAO guang fu yang Wei Shi MIAO Min Hua yang(National Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin, 300071) NANKAI UNIV NATL KEY LAB ELEMENTOORGAN CHEMTIANJIN 300071PEOPLES R CHINA

The stereoselective synthesis of 2-chloro-4-substituted-phenyl-5,5-dimethyl-1,3,2-dioxaphosphorinan-2-(thi)ones is described. Only single trans-isomers were obtained when 1-substituted-phenyl-2,2-dimethyl-1,3-propanediols (1) reacted with POCl3. But the stereoselectivity of cyclization reaction between (1) and PSCl3 depended greatly upon the reaction condition. The configurational assignments and the ratio of cis-/trans- diastereoisomers of the products were performed on the basis of (HNMR)-H-1, (PNMR)-P-31 and IR spectra and confirmed by X-ray diffraction analyses.

关键词： HNMR Cl Stereoselective Synthesis of 2-Chloro-4-Substituted-phenyl-5,5-Dimethyl-1,3,2-Dioxaphosphorinan-2 Thi)ones

Synthesis and Structure of 3-Aryl-5-cyano-6-methylthio pyrimidine2,4-diones

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Chinese Chemical Letters 1999年第3期10卷 191-192页

作者： Hua Yin LIU guang fu yang Hua Zheng yang(State Key Laboratory of Elemento-Organic Chemistry, Institute of Elemento-Organic Chemistry,Nankai University, Tianjin 300071) State Key Lab. Elemento-Organ. Chem. Inst. of Elemento-Organic Chemistry Nankai University Tianjin 300071 China

The title compounds of 3-aryl-5-cyano-6-methylthiopyrimidine2.4-diones weresynthesized by the reaction of ethy1 2-cyano-3.3'dimethylthioacrylate with arylureas. The compound(Ar＝p-CH_3OC_6H_4) was recrystallized in acetone/petroleum in space group P2_(1/n) with a＝1. 1602 (2).b=1.5921(3), c＝1.3918 (3)um. β=94.38 (3)°for Z=8. R=*** X-ray analysis showedthat there is H-bond interaction among molecules.

关键词： Synthesis crystalline structure

Design and construction of charged-particle telescope array for study of exotic nuclear clustering structure

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Nuclear Science and Techniques 2024年第8期35卷 114-123页

作者： Zheng‑Li Liao Xi‑guang Cao Yu‑Xuan yang Chang‑Bo fu Xian‑Gai Deng Shanghai Institute of Applied Physics Chinese Academy of SciencesShanghai 201800China University of Chinese Academy of Sciences Beijing 100049China Shanghai Advanced Research Institute Chinese Academy of SciencesShanghai 201210China Zhengzhou University Zhengzhou 450001China Key Laboratory of Nuclear Physics and Ion‑beam Application(MOE) Institute of Modern PhysicsFudan UniversityShanghai 200433China Shanghai Research Center for Theoretical Nuclear Physics NSFC and fudan University Shanghai 200438China

The exploration of exotic shapes and properties of atomic nuclei,e.g.,αcluster and toroidal shape,is a fascinating field in nuclear *** study the decay of these nuclei,a novel detector aimed at detecting multipleα-particle events was designed and *** detector comprises two layers of double-sided silicon strip detectors(DSSD)and a cesium iodide scintillator array coupled with silicon photomultipliers array as light sensors,which has the advantages of their small size,fast response,and large dynamic *** coupled with cesium iodide crystal arrays are used to distinguish multipleα*** detector array has a compact and integrated design that can be adapted to different experimental *** detector array was simulated using Geant4,and the excitation energy spectra of someα-clustering nuclei were reconstructed to demonstrate the *** simulation results show that the detector array has excellent angular and energy resolutions,enabling effective reconstruction of the nuclear excited state by multipleαparticle *** detector offers a new and powerful tool for nuclear physics experiments and has the potential to discover interesting physical phenomena related to exotic nuclear structures and their decay mechanisms.

关键词： Cluster decay Toroidal structure Telescope array SiPM Energy resolution

Surface reconstruction of heterostructures in alkaline medium towards enhanced electrocatalytic hydrogen evolution

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Rare Metals 2024年第6期43卷 2636-2647页

作者： Ming-yang yang Ji Yuan Xue-Lian fu Jing-Jing Chen Jing Hu Zhou-guang Lu Chen Liu guangdong Research Center for Interfacial Engineering of functional Materials Shenzhen Key Laboratory of Polymer Science and TechnologyShenzhen Key Laboratory of Energy Electrocatalytic MaterialsCollege of Materials Science and EngineeringShenzhen UniversityShenzhen 518060China Shenzhen Key Laboratory of Interfacial Science and Engineering of Materials Department of Materials Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055China

Constructing heterostructures has proved to be a successful strategy to fabricate electrocatalysts with high efficiency for water ***,the structure evolution in alkaline hydrogen evolution reaction lacks investigation and the specific active center remains ***,we take the well-designed Ni_(3)S_(2)@VO_(2) heterostructures as a model to investigate the electrocatalytic activity and the surface reconstruction process of heterostructure catalysts in alkaline *** Ni_(3)S_(2)@VO_(2) heterostructures,with Ni_(3)S_(2) nanorods as the core and VO_(2) nanoflakes as the shell,coupled with the high conductive Ni_(3)S_(2),the hydrophilic VO_(2) and modulated electronic structures at the interfaces,exhibited prominent activity and superior stability at various current ***,the ex-situ characterizations confirmed that the surface reconstruction from Ni_(3)S_(2)@VO_(2) into Ni_(3)S_(2)@amorphous-Ni(OH)_(2) in alkaline media could optimize the water dissociation barrier and exposed large active area,thereby contributing to improved electrocatalytic *** study not only introduces novel high-performance electrocatalysts for hydrogen evolution reaction(HER),but also provides a new avenue for re-examining hetero-structural catalysts in alkaline solutions.

关键词： Heterostructures Ni_(3)S_(2)@VO_(2) Surface reconstruction Water dissociation Alkaline hydrogen evolution