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In silico off-target profiling for enhanced drug safety assessment

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Acta Pharmaceutica Sinica B 2024年第7期14卷 2927-2941页

作者： Jin Liu Yike Gui Jingxin Rao Jingjing Sun Gang Wang Qun Ren Ning Qu Buying Niu zhiyi Chene Xia Sheng Yitian Wang Mingyue Zheng Xutong Li College of Pharmaceutical Sciences Zhejiang UniversityHangzhou 310058China Drug Discovery and Design Center State Key Laboratory of Drug ResearchShanghai Institute of Materia Medica Chinese Academy of SciencesShanghai 201203China University of Chinese Academy of Sciences Beijing 100049China Nanjing University of Chinese Medicine Nanjing 210023China School of Pharmaceutical Science and Technology Hangzhou Institute for Advanced StudyHangzhou 330106China

Ensuring drug safety in the early stages of drug development is crucial to avoid costly failures in subsequent ***,the economic burden associated with detecting drug off-targets and potential side effects through in vitro safety screening and animal testing is *** off-target interactions,along with the adverse drug reactions they induce,are significant factors affecting drug *** assess the liability of candidate drugs,we developed an artificial intelligence model for the precise prediction of compound off-target interactions,leveraging multi-task graph neural *** outcomes of off-target predictions can serve as representations for compounds,enabling the differentiation of drugs under various ATC codes and the classification of compound ***,the predicted off-target profiles are employed in adverse drug reaction(ADR)enrichment analysis,facilitating the inference of potential ADRs for a *** the withdrawn drug Pergolide as an example,we elucidate the mechanisms underlying ADRs at the target level,contributing to the exploration of the potential clinical relevance of newly predicted off-target ***,our work facilitates the early assessment of compound safety/toxicity based on off-target identification,deduces potential ADRs of drugs,and ultimately promotes the secure development of drugs.

关键词： Drug safety Off-target prediction Adverse drug reactions Toxicity Molecular representation Artificial intelligence

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大学生体育锻炼过程中体质健康状况调查研究

黑河学院学报 2018年第8期9卷 64-65页

作者：艾志毅朱生根新余学院江西新余338004

通过应用抽样调查法、文献分析法等方法,对中国大学生体育锻炼与体质健康情况进行分析。分析表明:部分大学生在进行体育锻炼的过程中,还会受到其他外部因素影响,进而影响体育锻炼的展开。结论:通过对研究结果进行分析,总结出体育锻炼过... 详细信息

通过应用抽样调查法、文献分析法等方法,对中国大学生体育锻炼与体质健康情况进行分析。分析表明:部分大学生在进行体育锻炼的过程中,还会受到其他外部因素影响,进而影响体育锻炼的展开。结论:通过对研究结果进行分析,总结出体育锻炼过程中存在的影响因素,进而提出改进对策,旨在增强学生的身体素质,推动学生综合发展。

关键词：大学生体育锻炼体质健康

Effect of titanium on the sticking of pellets based on hydrogen metallurgy shaft furnace:Behavior analysis and mechanism evolution

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International Journal of Minerals,Metallurgy and Materials 2024年第2期31卷 282-291页

作者： Jinge Feng Jue Tang Zichuan Zhao Mansheng Chu aijun Zheng Xiaobing Li Xiao’ai Wang School of Metallurgy Northeastern UniversityShenyang 110819China Institute for Frontier Technologies of Low-carbon Steelmaking Northeastern UniversityShenyang 110819China Liaoning Low-carbon Steelmaking Technology Engineering Research Center Northeastern UniversityShenyang 110819China Engineering Research Center of Frontier Technologies for Low-carbon Steelmaking(Ministry of Education Shenyang 110819China Zhang Xuan Technology of HBIS Group Co. Ltd.Shijiazhuang 050000China Xuanhua Iron and Steel Group Co. Ltd.Shijiazhuang 050000China Iron and Steel Research Institute of HBIS Group Co. Ltd.Shijiazhuang 050000China

Direct reduction based on hydrogen metallurgical gas-based shaft furnace is a promising technology for the efficient and low-carbon smelting of vanadium-titanium ***,in this process,the sticking of pellets occurs due to the aggregation of metal-lic iron between the contact surfaces of adjacent pellets and has a serious negative effect on the continuous *** paper presents a detailed experimental study of the effect of TiO2 on the sticking behavior of pellets during direct reduction under different *** showed that the sticking index(SI)decreased linearly with the increasing TiO2 *** phenomenon can be attributed to the increase in unreduced FeTiO3 during reduction,leading to a decrease in the number and strength of metallic iron interconnections at the sticking *** the TiO2 addition amount was raised from 0 to 15wt%at 1100°C,the SI also increased from 0.71%to 59.91%.The connection of the slag phase could be attributed to the sticking at a low reduction temperature,corresponding to the low sticking ***,the interconnection of metallic iron became the dominant factor,and the SI increased sharply with the increase in re-duction ***2 had a greater effect on SI at a high reduction temperature than at a low reduction temperature.

关键词： titanium sticking index hydrogen metallurgy direct reduction pellets

Comprehensive understanding on sources of high levels of fine particulate nitro-aromatic compounds at a coastal rural area in northern China

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Journal of Environmental Sciences 2024年第1期135卷 483-494页

作者： Yueru Jiang Xinfeng Wang Min Li Yiheng Liang zhiyi Liu Jing Chen Tianyi Guan Jiangshan Mu Yujiao Zhu He Meng Yang Zhou Lan Yao Likun Xue Wenxing Wang Environment Research Institute Shandong UniversityQingdao 266237China Department of Environmental Systems Science Swiss Federal Institute of Technology ZurichZurich 8092Switzerland Department of Water Resources and Drinking Water Swiss Federal Institute of Aquatic Science and TechnologyDuebendorf 8600Switzerland Qingdao Eco-Environment Monitoring Center of Shandong Province Qingdao 266003China College of Oceanic and Atmospheric Sciences Ocean University of ChinaQingdao 266100China School of Environmental and Geographical Sciences Shanghai Normal UniversityShanghai 200234China

Nitro-aromatic compounds(NACs)are among the major components of brown carbon(BrC)in the atmosphere,causing negative impacts on regional climate,air quality,and ecological *** to the extensive origins,it is still a challenge to figure out the contributions and originating regions for different sources of atmospheric ***,field observations on fine particulate NACs were conducted at a coastal rural area in Qingdao,China in the winter of 2018 and *** mean total concentrations of fine particulate nitro-aromatic compounds were 125.0±89.5 and 27.7±21.1 ng/m^(3)in the winter of 2018 and 2019,*** the measured eleven NACs,nitrophenols and nitrocatechols were the most abundant *** characteristics and correlation analysis showed that humidity and anthropogenic primary emissions had significant influences on the NAC *** this study,two tracing methods of the improved spatial concentration weighted trajectory(SCWT)model and the receptor model of positive matrix factorization(PMF)were combined to comprehensively understand the origins of NACs in fine particles at coastal *** major sources were identified,including coal combustion,biomass burning,vehicle exhaust,and secondary ***,coal combustion was responsible for about half of the observed nitro-aromatic compounds,followed by biomass burning(~30%).The results by SCWT demonstrated that the coal combustion dominated NACs mainly originated from the Shandong peninsula and the areas to the north and southwest,while those dominated by biomass burning primarily came from local Qingdao and the areas to the west.

关键词： Nitro-aromatic compounds Fine particles Source apportionment Originating region Combustion activities

Al-modified yolk-shell silica particle-supported NiMo catalysts for ultradeep hydrodesulfurization of dibenzothiophene and 4,6-dimethyldibenzothiophene:Efficient accessibility of active sites and suitable acidity

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Petroleum Science 2024年第1期21卷 654-666页

作者： Ke Yu Wei-Min Kong Zhen Zhao ai-Jun Duan Lian Kong Xi-Long Wang State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing102249China Institute of Catalysis for Energy and Environment College of Chemistry and Chemical EngineeringShenyang Normal UniversityShenyang 110034LiaoningChina

Yolk-shell SiO2 particles(YP)with center-radial meso-channels were fabricated through a simple and effective ***-containing YP-supported NiMo catalysts with different Al amounts(NiMo/AYP-x,x=Si/Al molar proportion)were prepared and dibenzothiophene(DBT)and 4,6-dimethyl-dibenzothiophene(4,6-DMDBT)were employed as the probes to evaluate the hydrodesulfurization(HDS)catalytic *** as-prepared AYP-x carriers and corresponding catalysts were characterized by some advanced characterizations to obtain deeper correlations between physicochemical properties and the HDS *** average pore sizes of series AYP-x supports are above 6.0 nm,which favors the mass transfer of organic *** cavity between the yolk and the shell is beneficial for the enrichment of S-containing compounds and the accessibility between reactants and active *** embedded into the silica framework could facilitate the formation of Lewis(L)and Brønsted(B)acid sites and adjust the metal-support interaction(MSI).Among all the as-synthesized catalysts,NiMo/AYP-20 catalyst shows the highest HDS *** improved HDS activity of NiMo/AYP-20 catalyst is attributed to the perfect combination of excellent structural properties of the yolk-shell mesoporous silica,enhanced acidity,moderate MSI,and good accessibility/dispersion of active components.

关键词： Al-containing yolk-shell silica particles Accessibility Acidity Metal-support interaction Hydrodesulfurization

Piezoelectric-enhanced n-TiO2/BaTiO3/p-TiO2 heterojunction for highly efficient photoelectrocatalysis

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Green Energy & Environment 2024年第9期9卷 1466-1476页

作者： Minhua ai Zihang Peng Xidi Li Faryal Idrees Xiangwen Zhang Ji-Jun Zou Lun Pan Key Laboratory for Green Chemical Technology of the Ministry of Education School of Chemical Engineering and Technology Tianjin University Collaborative Innovative Center of Chemical Science and Engineering (Tianjin) Haihe Laboratory of Sustainable Chemical Transformations Department of Physics University of the Punjab Quaid-e-Azam Campus

Charge separation is critical for achieving efficient solar-to-hydrogen conversion,whereas piezoelectric-enhanced photoelectrochemical（PEC） systems can effectively modulate band bending and charge ***,we design an n-Ti O2/Ba Ti O3/p-Ti O2（TBTm） heterojunction in which the piezoelectric Ba Ti O3layer is sandwiched between n-Ti O2and p-Ti *** built-in electric field of TBTm can provide a strong driving force to accelerate carrier separation and prolong carrier ***,the TBT3 achieves a prominent photocurrent density,as high as 2.13 m A cm-2at 1.23 V versus reversible hydrogen electrode （RHE）,which is 2.4-and 1.5-times higher than Ti O2and Ti O2–Ba Ti O3heterojunction,*** by mechanical deformation,the induced dipole polarization can further regulate built-in electric fields,and the piezoelectric photocurrent density of TBT3-800 is 2.84 times higher than Ti O2at 1.23 V *** due to the construction of *** work provides a piezoelectric polarization strategy for modulating the built-in electric field of heterojunction for PEC system.

关键词： Photoelectrochemical Piezoelectric polarization Heterojunction Charge separation

Determination of multilevel chirality in nickel molybdate films by electron crystallography

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Nano Research 2024年第9期17卷 8571-8577页

作者： Jing ai Yu Wang Liyuan Li Jianqiang Wang Te Bai Shunai Che Lu Han Sinopec(Shanghai)Research Institute of Petrochemical Technology Co. Ltd.Shanghai 201208China School of Chemical Science and Engineering Tongji UniversityShanghai 200092China School of Chemistry and Chemical Engineering State Key Laboratory of Metal Matrix CompositesShanghai Jiao Tong UniversityShanghai 200240China

Chiral inorganic materials have attracted great attention owning to their unique physical and chemical properties attributed to the symmetry-breaking of their *** inorganic materials can be endowed with chiral geometric configurations from achiral space group crystals through lattice twisting,screw dislocations or hierarchical self-assembled spiral morphologies,showing various characteristic chiral ***,the multilevel chirality in chiral nickel molybdate films(CNMFs)remains to be elaborately *** this paper,we report three hierarchical levels of chirality in CNMFs,spanning from the atomic to the micron scale,including primary helically coiled nanoflakes with twisted atomic crystal lattices,secondary helical stacking of layered nanoflakes,and tertiary asymmetric morphology between adjacent *** findings may enrich the chiral self-assembly structural types and provide valuable insights for the comprehensive analysis path of hierarchical chiral crystals.

关键词： chiral inorganic material nickel molybdate structural analysis transmission electron microscopy electron crystallography

Improved nuclear mass formula with an additional term from the Fermi gas model

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Nuclear Science and Techniques 2024年第5期35卷 131-138页

作者： Xiao-Yu Xu Li Deng ai-Xi Chen Hang Yang Amir Jalili Han-Kui Wang School of Science Zhejiang Sci-Tech UniversityHangzhou 310018China

Nuclear mass is a fundamental property of nuclear physics and a necessary input in nuclear *** to the complexity of atomic nuclei and nonperturbative strong interactions,conventional physical models cannot completely describe nuclear binding *** this study,the mass formula was improved by considering an additional term from the Fermi gas *** nuclear masses in the Atomic Mass Evaluation Database were reproduced with a root-mean-square deviation(RMSD)of -1.86 MeV(1.92 MeV).The new mass formula exhibits good performance in the neutron-rich nuclear *** RMSD decreases to 0.393 MeV when the ratio of the neutron number to the proton number is≥1.6.

关键词： Nuclear mass formula Neutron-rich nuclei Fermi-gas model

Apple SINA11-JAZ2 module is involved in jasmonate signaling response

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Journal of Integrative Plant Biology 2024年第7期66卷 1270-1273页

作者： Di ai Lei Zhao Chun-Xiang You Yuepeng Han Jian-Ping An State Key Laboratory of Plant Diversity and Specialty Crops CAS Key Laboratory of Plant Germplasm Enhancement and Specialty AgricultureWuhan Botanical Garden of Chinese Academy of SciencesWuhan 430074China Hubei Hongshan Laboratory Wuhan 430070China University of Chinese Academy of Sciences Beijing 100049China Apple Technology Innovation Center of Shandong Province College of Horticulture Science and EngineeringShandong Agricultural UniversityTai-An 271018China

Jasmonic acid(JA)is an important phytolipid hormone involved in regulating many processes of plant growth and development,and plays a key role in plant resistance to biotic and abiotic *** the first discovery of methy... 详细信息

关键词： nat Apple involv