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Structure-based discovery of orally efficient inhibitors via unique interactions with H-pocket of PDE8 for the treatment of vascular dementia

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Acta Pharmaceutica Sinica B 2022年第7期12卷 3103-3112页

作者： Xu-nian wu Qian Zhou Ya-Dan Huang Xi Xie Zhe Li Yinuo wu Hai-Bin Luo School of Pharmaceutical Sciences Sun Yat-sen UniversityGuangzhou510006China Key Laboratory of Tropical Biological Resources of Ministry of Education and One Health Institute School of Pharmaceutical SciencesHainan UniversityHaikou 570228China

Our previous study demonstrated that phosphodiesterase 8(PDE8)could work as a potential target for vascular dementia(Va D)using a chemical probe ***,compound 3a is a chiral compound which was obtained by chiral resolution on HPLC,restricting its usage in ***,a series of non-chiral 9-benzyl-2-chloro-adenine derivatives were discovered as novel PDE8 *** 15 exhibited potent inhibitory activity against PDE8A(IC_(50)=11 nmol/L),high selectivity over other PDEs,and remarkable drug-like properties(worthy to mention is that its bioavailability was up to 100%).Oral administration of 15 significantly improved the c AMP level of the right brain and exhibited dosedependent effects on cognitive improvement in a Va D mouse ***,the X-ray crystal structure of the PDE8A—15 complex showed that the potent affinity and high selectivity of 15 might come from the distinctive interactions with H-pocket including T-shapedπ—πinteractions with Phe785 as well as a unique H-bond network,which have never been observed in other PDE-inhibitor complex before,providing new strategies for the further rational design of novel selective inhibitors against PDE8.

关键词： Phosphodiesterase 8(PDE8) Vascular dementia Structure-based drug design MM-GB/SA Free energy prediction Structure—activity relationship Binding potencies

Effect of Zn^(2+)-Cu^(2+)combined heavy metal on mechanical properties and microstructure of clayey soil

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Journal of Mountain Science 2022年第9期19卷 2556-2569页

作者： MA Qiang wu nian-ze XIAO Heng-lin LI Wen-tao XIANG Jun-chen School of Civil Engineering Architecture and EnvironmentHubei University of TechnologyWuhan 430068China Innovation Demonstration Base of Ecological Environment Geotechnical and Ecological Restoration of Rivers and Lakes Hubei University of TechnologyWuhan 430068China School of Resources and Civil Engineering Northeastern UniversityShenyang 10819China Science and Technology Innovation Center for Smart Water Conservancy and Resources and Environment Northeastern UniversityShenyang 10819China

The strength deterioration mechanism of soil polluted by heavy metals plays a crucial role in the research of mine site *** this study,an unconfined compressive strength(UCS)test,a pH test,a scanning electron microscopy(SEM)test,a low filed nuclear magnetic resonance(NMR)test,and an X-ray diffraction(XRD)test were conducted on Zn^(2+),Cu^(2+) and the combination of Zn^(2+) and Cu^(2+) polluted soil to investigate the strength deterioration *** results show that both the UCS and pH value of soil decrease with increasing heavy metal *** UCS of Zn^(2+)-Cu^(2+) combined polluted soil is between Zn^(2+) and Cu^(2+) polluted soil at the same total ***,the deterioration rate of combined heavy metal polluted soil is less than the sum of deterioration rate of the two single polluted soils at the same total *** addition,heavy metal cations in polluted soil cause flocculent gels of cosmids to shrink,the micropores to become smaller and the macropores to become *** porosity increases slightly with the increase of heavy metal concentration due to decreased pH *** results from SEM,low field NMR,and pH could explain the dynamic evolution process of soil structure with different heavy metals and concentrations,which provides an experimental basis for mine-site polluted heavy metal treatment technology and the prediction of clayey soil strength deterioration.

关键词： Combined polluted soil Mechanical properties Pore size distribution Microstructure Heavy metal

A Novel Impact Tension Testing for OFHC Copper Bars under Local Strain Controlled

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Chinese Physics Letters 2011年第1期28卷 156-159页

作者： MA Dong-Fang HOU Yan-Jun CHEN Da-nian wu Shan-Xing WANG Huan-Ran Mechanics and Materials Science Research Center Ningbo University Ningbo 315211

A novel high-speed tensile facility （HSTF） with special fixture is applied to research the dynamic failure char- acteristics of oxygen-free higfl-conductivity （OFHC） copper bars at different levels of strain. The experimental tests are numerically simulated involving void evolution, It is indicated that the localized strains at necking region computed with the adjusted Johnson Cook model and the Zerilli Armstrong model are consistent with the experimental results.

关键词： Condensed matter: structural mechanical & thermal

Identification of Fucans from Four Species of Sea Cucumber by High Temperature ~1H NMR

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Journal of Ocean University of China 2014年第5期13卷 871-876页

作者： wu nian CHEN Shiguo YE Xingqian LI Guoyun YIN Li'ang XUE Changhu College of Biosystem Engineering and Food Science Zhejiang University College of Food Science and Engineering Ocean University of China

Acidic polysaccharide, which has various biological activities, is one of the most important components of sea cucumber. In the present study, crude polysaccharide was extracted from four species of sea cucumber from three different geographical zones, Pearsonothuria graeffei(Pg) from Indo-Pacific, Holothuria vagabunda(Hv) from Norwegian Coast, Stichopus tremulu(St) from Western Indian Ocean, and Isostichopus badionotu(Ib) from Western Atlantic. The polysaccharide extract was separated and purified with a cellulose DEAE anion-exchange column to obtain corresponding sea cucumber fucans(SC-Fucs). The chemical property of these SC-Fucs, including molecular weight, monosaccharide composition and sulfate content, was determined. Their structure was compared simply with fourier infrared spectrum analyzer and identified with high temperature 1H nuclear magnetic resonance spectrum analyzer(NMR) and room temperature 13 C NMR. The results indicated that Fuc-Pg obtained from the torrid zone mainly contained 2,4-O-disulfated and non-sulfated fucose residue, whereas Fuc-Ib from the temperate zone contained non-, 2-O- and 2,4-O-disulfated fucose residue; Fuc-St from the frigid zone and Fuc-Hv from the torrid zone contained mainly non-sulfated fucose residue. The proton of SC-Fucs was better resolved via high temperature 1H NMR than via room temperature 1H NMR. The fingerprint of sea cucumber in different sea regions was established based on the index of anomer hydrogen signal in SC-Fucs. Further work will help to understand whether there exists a close relationship between the geographical area of sea cucumber and the sulfation pattern of SC-Fucs.

关键词： sea cucumber sulfated fucan composition analysis 1H NMR identification

Recent progress in ionic liquid-based electrolytes for nonaqueous and aqueous metal batteries

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eScience 2024年第2期4卷 57-69页

作者： Xin wu Yao Dai nian wu Li Xiao Chun Chen Le Yu State Key Lab of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029PR China College of Chemical Engineering Beijing University of Chemical TechnologyBeijing 100029PR China

Nonaqueous Li metal batteries(LMBs)and aqueous Zn metal batteries(ZMBs)are promising next-generation secondary batteries owing to their high energy *** an appropriate electrolyte is critical for addressing the safety issues nonaqueous and aqueous metal batteries can *** liquids(ILs)have been widely used in secondary metal batteries because they are non-flammable,present good thermal stability,and have wide electrochemical *** review highlights the research progress on IL-based electrolytes for stable Li/Zn metal *** focus particularly on these electrolytes'electrochemistry and functionalities at the electrolyte/anode interface for inhibiting dendrite growth,preventing side reactions,and enhancing electrochemical *** is expected that this review will shed some light on the development of ILs for nextgeneration metal batteries.

关键词： Ionic liquids Electrolytes Li metal batteries Zn metal batteries Surface engineering

Rapid Simultaneous Determination of Four Ganoderic Acids in Ganoderma(Chinese Name:Lingzhi)by Direct Infusion-Multiple Reaction Monitoring Cubed

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Journal of Analysis and Testing 2024年第1期8卷 52-62页

作者： nian wu Bo Peng Ting Li Pengfei Tu Shengpeng Wang Bo Li Wenjing Liu Yuelin Song Modern Research Center for Traditional Chinese Medicine Beijing Research Institute of Chinese MedicineBeijing University of Chinese MedicineBeijing 100029China Amway(China)Botanical Research Center Wuxi 214011China State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical SciencesUniversity of MacaoTaipa 999078China Amway(Shanghai)Innovation&Science Co. LtdShanghai 201508China School of Pharmacy Henan University of Chinese MedicineZhengzhou 450046China

Attributing to the rapid demand expansion for the edible medicinal materials in the market,the limited throughput of highperformance liquid chromatography-multiple reaction monitoring(HPLC-MRM)cannot fully address the measurement workload for a huge number of testing ***,it is urgent to pursue more efficient approaches for the quality *** of the greater selectivity of MRM cubed(MRM^(3))over MRM,there might be a chance to omit the time-intensive LC *** current study,we attempted to develop a direct infusion(DI)-MRM^(3) program,and the applicability was thereafter assessed through simultaneous determination of four ganoderic acids(GAs)in one of the most famous tonic herbal medicines namely Ganoderma(Chinese name:Lingzhi).Primary parameters such as Q1>Q3>QLIT ion transitions,collision energy(CE),and excitation energy were optimized by programming online energy-resolved mass spectrometry with authentic compounds.A single DI-MRM measurement merely costed four minutes,and in spite of the wide occurrences of isomers,satisfactory selectivity was *** validation assays demonstrated the method to be sensitive,precise,accurate,and *** quantitative results from DI-MRM^(3) were also justified by conducting LC-MRM measurements in *** differences occurred for the content patterns between the two original sources namely Ganoderma lucidum and ***,and,moreover,either cultivar or harvest time showed dramatical influence on the quantitative features of the four targeted *** importantly,DI-MRM3 is a meaningful analytical option for rapid quantitative analysis of herbal medicines,because of the comparable reliability,nonetheless,less consumptions of both measurement time and solvent,compared with LC-MRM.

关键词： Direct infusion Multiple reaction monitoring cubed High-throughput quantitative analysis Ganoderic acids Ganoderma

Structure-based design,synthesis,and biological evaluation of novel pyrimidinone derivatives as PDE9 inhibitors

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Acta Pharmaceutica Sinica B 2018年第4期8卷 615-628页

作者： Xu-nian wu Ya-Dan Huang Jin-Xuan Li Yan-Fa Yu Qian Zhou Chen Zhang Yinuo wu Hai-Bin Luo School of Pharmaceutical Sciences Sun Yat-sen University Collaborative Innovation Center of High Performance Computing National University of Defense Technology

The pathological processes of Alzheimer's disease and type 2 diabetes mellitus have been demonstrated to be linked together. Both PDE9 inhibitors and PPARγ agonists such as rosiglitazone exhibited remarkable preclinical and clinical treatment effects for these two diseases. In this study, a series of PDE9 inhibitors combining the pharmacophore of rosiglitazone were discovered. All the compounds possessed remarkable affinities towards PDE9 and four of them have the IC_(50) values 5n mol/L. In addition, these four compounds showed low cell toxicity in human SH-SY5Y neuroblastoma *** 11a, the most effective one, gave the IC_(50) of 1.1 nmol/L towards PDE9, which is significantly better than the reference compounds PF-04447943 and BAY 73-6691. The analysis of putative binding patterns and binding free energy of the designed compounds with PDE9 may explain the structure–activity relationships and provide evidence for further structural modifications.

关键词： PDE9 inhibitors Alzheimer’s disease Type 2 diabetes mellitus Rosiglitazone Molecular docking Dynamics simulation

Formation of hierarchical Co-decorated Mo_(2)C hollow spheres for enhanced hydrogen evolution

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Rare Metals 2021年第10期40卷 2785-2792页

作者： Yi-Zhong Wang Yi-Ming Ding Cai-Hong Zhang Bo-Wen Xue nian-wu Li Le Yu State Key Lab of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China

Water electrolysis has been regarded as a promising technology to produce clean hydrogen fuel with high purity. However, large-scale water electrolysis has been greatly hindered due to the lack of non-noble metal catalysts with high catalytic performance. Benefitting from unique hollow structures with large surface area and adjustable chemical compositions, hollow design plays an important role in improving the electrocatalytic performance for hydrogen evolution reaction(HER). Herein, we report an effective multi-step strategy to prepare hierarchical Co-decorated Mo_(2)C hollow spheres(CMCHSs) as electrocatalyst for HER. To be specific, the preparation process involves a metal-chelated polymerization and a subsequent surface modulation process. Owing to the unique hollow structure and incorporation of Co species,the as-prepared CMCHSs demonstrate largely enhanced HER performance with a low overpotential of 139 mV at the current density of 10 m A·cm^(-2) and good cycling durability in acid. The present research work highlights a new feasible strategy for the design of HER electrocatalyst via hollow designs and surface engineering.

关键词： Mo_(2)C Hollow design Surface modulation Hydrogen evolution reaction

Adiposity in Chinese people with type 1 diabetes

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World Journal of Diabetes 2024年第7期15卷 1404-1408页

作者： nian-Wei wu Xia-Fei Lyu Zhen-Mei An She-Yu Li Department of Endocrinology and Metabolism West China HospitalSichuan UniversityChengdu 610041Sichuan ProvinceChina Department of Radiology West China HospitalSichuan UniversityChengdu 610041Sichuan ProvinceChina Department of Guideline and Rapid Recommendation Chinese Evidence-based Medicine CenterCochrane China Center and MAGIC China CenterWest China HospitalSichuan UniversityChengdu 610041Sichuan ProvinceChina

Adiposity,synonymous with obesity,is prevalent among both children and adults with type 1 diabetes in *** literature underscored the pathophysiological and socioeconomic factors associated with adiposity,and consistently highlighted its impact on cardiovascular,kidney,and metabolic diseases among Chinese individuals with type 1 *** and managing adiposity in individuals with type 1 diabetes are complicated and entail comprehensive approaches including lifestyle modifications,cognitive-behavioral therapy,insulin dose titration,and other diabetes treatment *** condition calls for coordination among policymakers,researchers,clinicians,and patients.

关键词： Type 1 diabetes China Metabolic syndrome Obesity Anti-obesity medications