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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employed in adverse drug reaction(ADR)enrichment analysis,facilitating the inference of potential ADRs for a *** the withdrawn drug Pergolide as an example,we elucidate the mechanisms underlying ADRs at the target level,contributing to the exploration of the potential clinical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

The origins of catalytic selectivity for the electrochemical conversion of carbon dioxide to methanol

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Nano Research 2024年第1期17卷 5-17页

作者： Tian wang Yating wang Yuhang li Chunzhong li Key Laboratory for Ultrafine Materials of Ministry of Education Shanghai Engineering Research Center of Hierarchical NanomaterialsFrontiers Science Center for Materiobiology and Dynamic ChemistrySchool of Materials Science and EngineeringEast China University of Science&TechnologyShanghai 200237China School of Chemical Engineering East China University of Science&TechnologyShanghai 200237China

The electrocatalytic conversion of carbon dioxide(CO_(2))into useful fuels and chemical feedstocks is an emerging route to alleviate global warming and reduce reliance on fossil ***(CH_(3)OH),as one of the most significant and widely used liquid fuels that can be generated by CO_(2)reduction,is essential in the chemical *** this minireview,we unravel the origins of the selective formation of CH_(3)OH via CO_(2)reduction,including catalyst composition designs,local structure modulations,and electrolyte/catalyst interface ***,the remaining challenges and perspectives for the CO_(2)-to-CH_(3)OH reduction are proposed.

关键词： methanol carbon dioxide(CO_(2))reduction reaction electrochemistry electrocatalyst catalyst-electrolyte interface

Development of EPDM composites reinforced by CNTs@SiO_(2)for thermal protection systems of aerospace propulsion:Significant improvement in oxidation and ablation resistance properties

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Chinese Journal of Aeronautics 2024年第2期37卷 471-481页

作者： li wang Jiang li Kang li Yiwei wang Chenyang MA Science and Technology on Combustion Internal Flow and Thermal-Structure LaboratoryNorthwestern Polytechnical UniversityXi’an 710072China

Carbon Nanotubes(CNTs)reinforced Polymer-Matrix Composites(PMCs)is widely used as insulation materials in thermal protection system of aerospace ***,CNTs are prone to oxidation and have high thermal conductivities,which makes it difficult to improve the ablation resistance of insulation materials that contain ***_(2)was encapsulated onto the surface of CNTs(CNTs@SiO_(2)),which were then added to Ethylene Propylene Diene Monomer(EPDM)rubber to prepare the insulation *** analysis and ablation test were used to evaluate the resistance of the insulation materials to thermal oxidation and ***,scanning electron microscopy was performed to analyze their *** revealed that the addition of CNTs@SiO_(2)could visibly reduce the effects of hot corrosion and ablation on insulation *** C-CNTs@SiO_(2)-1 formulation had the best ablative ***,compared with the unencapsulated formulation(C-CNTs-10),the C-CNTs@SiO_(2)-1 formulation reduced the line ablation rate by 51%to 0.0130 mm/s after oxygen-acetylene ***,the ablation mechanism was investigated based on the effects of the CNTs@SiO_(2)additive on their ***,the improvement in ablation performance may be attributed to CNTs@SiO_(2)-induced decreases in thermal conductivity,improvement in the hot corrosion resistance in the char layer,and changes in the microstructure.

关键词： Polymer-Matrix Composites(PMCs) Carbon Nanotubes(CNTs) Thermal properties Ablation Oxidation

RDH12-associated retinal degeneration caused by a homozygous pathogenic variant of 146C>T and literature review

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International Journal of Ophthalmology(English edition) 2024年第2期17卷 311-316页

作者： Jin li Yi-qun Hu Hong-Bo Cheng Ting wang Long-Hao Kuang Tao Huang Xiao-He Yan Shenzhen Eye Hospital Jinan UniversityShenzhen Eye InstituteShenzhen 518040Guangdong ProvinceChina

AIM:To describe the clinical,electrophysiological,and genetic features of an unusual case with an RDH12 homozygous pathogenic variant and reviewed the characteristics of the patients reported with the same ***:The patient underwent a complete ophthalmologic examination including best-corrected visual acuity,anterior segment and dilated fundus,visual field,spectral-domain optical coherence tomography(OCT)and electroretinogram(ERG).The retinal disease panel genes were sequenced through chip capture high-throughput sequencing and Sanger sequencing was used to confirm the *** we reviewed the characteristics of the patients reported with the same ***:A 30-year male presented with severe early retinal degeneration who complained night blindness,decreased visual acuity,vitreous floaters and amaurosis *** best corrected vision was 0.04 OD and 0.12 OS,*** fundus photo and OCT showed bilateral macular atrophy but larger areas of macular atrophy in the left *** shows bilateral symmetrical *** revealed that the amplitudes of a-and b-wave were severely *** ERG showed decreased amplitudes in the local macular area.A homozygous missense variant c.146C>T(chr14:68191267)was *** clinical characteristics of a total of 13 patients reported with the same pathologic variant ***:An unusual patient with a homozygous pathogenic variant in the c.146C>T of RDH12 which causes late-onset and asymmetric retinal degeneration are *** clinical manifestations of the patient with multimodal retinal imaging and functional examinations have enriched our understanding of this disease.

关键词： RDH12 gene inherited retinal degeneration homozygous pathogenic variant clinical feature multi-mode imaging

Oxidation behavior of 4774DD1 Ni-based single-crystal superalloy at 980℃ in air

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China Foundry 2024年第2期21卷 116-124页

作者： Yu Fang Ya-zhou li Qiang Yang qun-gong He Xiu-fang Gong Qian Duan Hai-yang Song Fu wang Qiong-yuan Zhang Hong Zeng State Key Laboratory of Long-life High Temperature Materials Dongfang Turbine Co.Ltd.Deyang 618000SichuanChina State Key Laboratory for Manufacturing System Engineering School of Mechanical EngineeringXi’an Jiaotong UniversityXi’an 710049China

The oxidation behavior of a novel Ni-based single-crystal 4774DD1 superalloy for industrial gas turbine applications was investigated by the isothermal oxidation at 980℃ and discontinuous oxidation weight gain *** phase constitution and morphology of surface oxides and the characteristics of the crosssection oxide film were analyzed by XRD,SEM and *** show that the oxidation kinetics of the 4774DD1 superalloy follows the cubic law,indicating its weak oxidation resistance at this *** the oxidation time increases,the composition of the oxide film evolves as following:One layer consisting of a bottom Al_(2)O_(3)sublayer and an upper(Al_(2)O_(3)+NiO)mixture sublayer after oxidized for 25 ***,two layers composed of an outermost small NiO discontinuous grain layer and an internal layer for 75 *** internal layer is consisted of the bottom Al_(2)O_(3)sublayer,an intermediate narrow CrTaO_(4)sublayer,and an upper(Al_(2)O_(3)+NiO)mixture *** two layers comprising an outermost relative continuous NiO layer with large grain size and an internal layer as the oxidation time increases to 125 *** internal layer is composed of the upper(Al_(2)O_(3)+NiO)mixture sublayer,an intermediate continuous(CrTaO_(4)+NiWO_(4))mixture sublayer,and a bottom Al_(2)O_(3)***,three layers consisting of an outermost(NiAl2O_(4)+NiCr2O_(4))mixture layer,an intermediate(CrTaO_(4)+NiWO_(4))mixture layer,and a bottom Al_(2)O_(3)layer for 200 h.

关键词： nickel-base single crystal superalloy oxidation kinetics oxide film microstructure mechanism

Strong limit Theorems for Weighted Sums under the Sub-linear Expectations

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Acta Mathematicae Applicatae Sinica 2024年第3期40卷 862-874页

作者： Feng-xiang FENG Ding-cheng wang qun-ying WU Hai-wu HUANG School of Mathematics and Statistics Guilin University of TechnologyGuilin 541004China School of Mathematical Science University of Electronic Science and Technology of ChinaChengdu 611731China School of Science Guilin University of Aerospace TechnologyGuilin 541004China

In this article,we study strong limit theorems for weighted sums of extended negatively dependent random variables under the sub-linear *** establish general strong law and complete convergence theorems for weighted sums of extended negatively dependent random variables under the sub-linear *** results of strong limit theorems are more general than some related results previously obtained by Thrum(1987),li et al.(1995)and Wu(2010)in classical probability space.

关键词： sub-linear expectation complete convergence complete moment convergence the maximal weighted sums

Groundwater recharge via precipitation in the Badain Jaran Desert,China

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Journal of Groundwater Science and Engineering 2024年第1期12卷 109-118页

作者： Zhe wang li-juan wang Jian-mei Shen Zhen-long Nie Le Cao ling-qun Meng Institute of Hydrogeology and Environmental Geology Chinese Academy of Geological SciencesShijiazhuang 050061China Technology Innovation Center for Geothermal&Hot Dry Rock Exploration and Development Ministry of Natural ResourcesShijiazhuang 050061China

Precipitation infiltration serves as a significant source of groundwater in the Badain Jaran *** investigate variations in precipitation infiltration within the desert,this study collected data on moisture content and temperature from the vadose zone through in-situ field *** these data,a numerical model is employed to explore the mechanism of groundwater recharge via *** results are as follows:(1)Moisture content and temperature in the shallow vadose zone exhibit significant seasonal variations,with moisture content diminishing with increasing depth;(2)Groundwater recharge via precipitation infiltration initially increases and then decreases with groundwater level depth(GWD).Peak groundwater recharge via precipitation occurs at a GWD of 0.75 m,decreasing to merely 0.012 cm at GWDs exceeding 2 m;(3)Groundwater is no longer susceptible to phreatic water evaporation when the GWD reaches approximately 3.7 ***,GWD plays a crucial role in governing groundwater recharge via precipitation in the Badain Jaran Desert.

关键词： Badain Jaran Desert Vadose zone Groundwater recharge In situ monitoring Numerical simulation

Effects of Helicobacter pylori and Moluodan on the Wnt/β-catenin signaling pathway in mice with precancerous gastric cancer lesions

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World Journal of Gastrointestinal Oncology 2024年第3期16卷 979-990页

作者： Yi-Mei wang Zheng-Wei Luo Yu-lin Shu Xiu Zhou lin-Qing wang Chun-Hong liang Chao-qun Wu Chang-Ping li Department of Gastroenterology The Affiliated Hospital of Southwest Medical UniversityLuzhou 646000Sichuan ProvinceChina

BACKGROUND Helicobacter pylori(***)is the primary risk factor for gastric cancer(GC),the Wnt/β-Catenin signaling pathway is closely linked to *** has a high mortality rate and treatment cost,and there are no drugs to prevent the progression of gastric precancerous lesions to ***,it is necessary to find a novel drug that is inexpensive and preventive to against *** To explore the effects of *** and Moluodan on the Wnt/β-Catenin signaling pathway and precancerous lesions of GC(PLGC).METHODS Mice were divided into the control,N-methyl-N-nitrosourea(MNU),***+MNU,and Moluodan *** first created an *** infection model in the ***+MNU and Moluodan groups.A PLGC model was created in the remaining three groups except for the control *** was fed to mice in the Moloudan group ad *** general condition of mice were observed during the whole experiment *** tissues of mice were grossly and microscopically *** quantitative real-time PCR(qRT-PCR)and Western blotting analysis,the expression of relevant genes were *** Mice in the ***+MNU group showed the worst performance in general condition,gastric tissue visual and microscopic observation,followed by the MNU group,Moluodan group and the control ***-PCR and Western blotting analysis were used to detect the expression of relevant genes,the results showed that the ***+MNU group had the highest expression,followed by the MNU group,Moluodan group and the control *** *** can activate the Wnt/β-catenin signaling pathway,thereby facilitating the development and progression of *** suppressed the activation of the Wnt/β-catenin signaling pathway,thereby decreasing the progression of PLGC.

关键词： Helicobacter pylori Gastric cancer Wnt/β-catenin signaling pathway Moluodan

Introducing electrolytic electrochemical polymerization for constructing protective layers on Ni-rich cathodes of li-ion batteries

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Rare Metals 2024年第6期43卷 2536-2545页

作者： lin-Tao Dou Bei li Hao-Long Nie Dong-Dong Xiao Chao-qun Shang Xiao-Min wang Zhan-Hui Zhang Katerina E.Aifantis Pu Hu School of Materials Science and Engineering Wuhan Institute of TechnologyWuhan 430205China Huairou Division Institute of PhysicsChinese Academy of SciencesBeijing 101400China Department of Mechanical and Aerospace Engineering University of FloridaGainesvilleFL 32603USA

liNi_(0.8)Co_(0.1)Mn_(0.1)O_(2)(NCM811)is the most promising cathode for high-energy li-ion batteries,despite its poor cycling stability that originates from the reactions that occur with the ***,to solve this interfacial issue,a facile electrolytic electrochemical polymerization process was introduced in this paper,and a uniform conductive electrolyte interface(polyaniline)was successfully constructed on the surface of the NCM811 porous electrode(PANI-NCM),which facilitated the charge transfer during charge/*** side reactions at the interface between the cathode and the electrolyte are suppressed,and thereby,the cycling performance and rate capability are considerably ***-NCM delivers an initial capacity of 157.2 mAh·g^(-1)as well as excellent cyclability(capacity retention of 88%after 500 cycles at 2C),whereas the capacity of the bare NCM811 has dropped to 31.3 mAh·g^(-1).In addition,polypyrrole and polythiophene also can be formed through electrolytic electrochemical polymerization process,which provides a practicable tactic to modify the interfacial stability of cathodes for high-energy li-ion batteries.

关键词： lithium-ion battery Ni-rich cathode In-situ polymerization Conductive polymer Electrochemical performance