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Molecular docking-aided AIEgen design: concept, synthesis and applications

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Science China Chemistry 2024年第8期67卷 2614-2628页

作者： Jian-Qing Zhang xiao-yu.Xu Fu-Sheng Liu Shu-Qiang Cao yu.Xin Gui Yi-Wen Su xiao-yu.He Ji-yu.n Liang You-Quan Zou Department of Radiation and Medical Oncology Zhongnan Hospital of Wuhan UniversitySchool of Pharmaceutical SciencesWuhan UniversityWuhan 430071China Key Laboratory of Combinatorial Biosynthesis and Drug Discovery Ministry of EducationWuhan UniversityWuhan 430071China Tai Kang Center for Life and Medical Sciences Wuhan UniversityWuhan 430071China Department of Hepatobiliary Pancreatic SurgeryZhongnan Hospital of Wuhan UniversityWuhan 430071China

Aggregate-induced emission luminogens(AIEgens) have been widely used in biological imaging, chemical sensing, and disease treatments. The rational design and construction of AIEgens have received considerable research interests during the last few years. Herein, molecular docking-aided AIEgen design has been reasonably proposed and AIEgen TBQZY with excellent ~1O_(2) generation ability has been synthesized. The newly developed TBQZY could efficiently kill S. epidermidis and methicillinresistant S. epidermidis(MRSE) by tightly binding to bacteria and triggering the accumulation of ~1O_(2) in bacteria. TBQZY specifically regulated the immune system and polarized macrophages from M1 to M2 to accelerate the elimination of biofilm in vivo. In addition, healing acceleration was observed in chronic wounds treated with TBQZY, and side effects were ***, TBQZY had extraordinary potential for combating drug-resistant bacteria in the clinical setting. This research not only provided new concepts for the design of AIEgens, but also shed some lights on the discovery of drugs against drug-resistant bacteria.

关键词： AIEgen molecular docking drug-resistant bacteria biofilm chronic wounds healing

Prediction of bedload transport inside vegetation canopies with natural morphology

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Journal of Hydrodynamics 2024年第3期36卷 556-569页

作者： Li He yu.qi shan Chao Liu Hui Cao Xing-nian Liu Yakun Guo State Key Laboratory of Hydraulics and Mountain River Engineering Sichuan UniversityChengdu610065China Institute for Disaster Management and Reconstruction Sichuan UniversityChengdu610065China China Yangtze Power Co. Ltd.Yichang443002China Hubei Key Laboratory of Intelligent Yangtze and Hydroelectric Science Yichang443002China Faculty of Engineering and Informatics University of BradfordBradfordUK

Due to vegetation drag and vegetation-generated turbulence,bedload transport in vegetated channels is more complicated than that in nonvegetated *** is challenging to obtain accurate predictions of bedload transport in vegetated *** studies generally used rigid circular cylinders to simulate vegetation,and the impact of plant morphology on bedload transport was typically ignored;these methods deviate from natural scenarios,resulting in prediction errors in transport rates of more than an order of *** study measured bedload transport rates inside ***,*** and *** canopies and in arrays of rigid cylinders for *** impact of plant morphology on bedload transport in vegetated channels was *** the canopies of natural morphology,the primary factor driving bedload transport is the near-bed turbulent kinetic energy(TKE),which consists of both bed-generated and vegetation-generated turbulence.A method was proposed to predict the near-bed TKE inside canopies with natural *** the same solid volume fraction of plants,the transport rate inside canopies with a natural morphology is greater than or equal to that within an array of rigid cylinders,depending on the plant *** finding indicates that plant morphology has a significant impact on transport rates in vegetated regions and cannot be ignored,which is typical in *** classic bedload transport equations(the Meyer-Peter-Müller,Einstein,Engelund and Dou equations),which are suitable for bare channels(no vegetation),were modified in terms of the near-bed *** predicted near-bed TKE was inserted into these four equations to predict the transport rate in canopies with natural morphology.A comparison of the predictions indicated that the Meyer-Peter-Müller equation had the highest accuracy in predicting the transport rate in vegetated landscapes.

关键词： Vegetated landscapes turbulent kinetic energy(TKE) bedload transport plant morphology predictive methods

Retinal ischemia-reperfusion injury and pretreatment with Lycium barbarum glycopeptide

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International Journal of Ophthalmology(English edition) 2024年第9期17卷 1599-1605页

作者： Yan-Xia Wu Shuo Yin shan-shan Song Xiang Liu yu.Xuan Deng Xue-Jing Lu Eye School of Chengdu University of Traditional Chinese Medicine Chengdu 610075Sichuan ProvinceChina Ineye Hospital of Chengdu University of Traditional Chinese Medicine Chengdu 610084Sichuan ProvinceChina School of Chinese Classics Chengdu University of Traditional Chinese MedicineChengdu 610075Sichuan ProvinceChina Key Laboratory of Sichuan Province Ophthalmopathy Prevention&Cure and Visual Function Protection with Traditional Chinese Medicine Chengdu 610075Sichuan ProvinceChina Retinal Image Technology and Chronic Vascular Disease Prevention&Control and Collaborative Innovation Center Chengdu 610075Sichuan ProvinceChina

AIM:To investigate the antioxidant protective effect of Lycium barbarum glycopeptide(LbGP)pretreatment on retinal ischemia-reperfusion(I/R)injury(RIRI)in ***:RIRI was induced in Sprague Dawley rats through anterior chamber perfusion,and pretreatment involved administering LbGP via gavage for *** 24h of reperfusion,serum alanine aminotransferase(ALT),aspartate aminotransferase(AST),and creatinine(CREA)levels,retinal structure,expression of Caspase-3 and Caspase-8,superoxide dismutase(SOD)activity,and malondialdehyde(MDA)in the retina were ***:The pretreatment with LbGP effectively protected the retina and retinal tissue from edema and inflammation in the ganglion cell layer(GCL)and nerve fiber layer(NFL)of rats subjected to RIRI,as shown by light microscopy and optical coherence tomography(OCT).Serum AST was higher in the model group than in the blank group(P=0.042),but no difference was found in ALT,AST,and CREA across the LbGP groups and model ***-3 expression was higher in the model group than in the blank group(P=0.006),but no difference was found among LbGP groups and the model ***-8 expression was higher in the model group than in the blank group(P=0.000),and lower in the 400 mg/kg LbGP group than in the model group(P=0.016).SOD activity was lower in the model group than in the blank group(P=0.001),and the decrease was slower in the 400 mg/kg LbGP group than in the model group(P=0.003).MDA content was higher in the model group than in the blank group(P=0.001),and lower in the 400 mg/kg LbGP group than in the model group(P=0.016).The pretreatment with LbGP did not result in any observed liver or renal toxicity in the ***:LbGP pretreatment exhibits dosedependent anti-inflammatory,and antioxidative effects by reducing Caspase-8 expression,preventing declines of SOD activity,and decreasing MDA content in the RIRI rat model.

关键词： retinal ischemia-reperfusion Lycium barbarum glycopeptide pretreatment anti-inflammatory antioxidative rat

Persistent greening against drying in northeast Asian semiarid grasslands:Asymmetrical responses of direct and legacy effects to intensified drought

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Advances in Climate Change Research 2024年第1期15卷 9-20页

作者： yu.Tong MA Hai-shan CHEN Yao-Ming SONG Bo-Tao ZHOU shan-Lei SUN Xin-Guan DU yu. SUN Key Laboratory of Meteorological Disaster Ministry of Education/Joint International Research Laboratory of Climate and Environment Change/Collaborative Innovation Center on Forecast and Evaluation of Meteorological Disasters Nanjing University of Information Science and TechnologyNanjing 210044China School of Atmospheric Sciences Nanjing University of Information Science and TechnologyNanjing 210044China

Despite experiencing a decadal shift towards drought conditions at the end of the 2Oth century,semiarid grasslands in northeast Asia(NEA)exhibited an evident greening trend from 1982 to ***,the mechanism behind this phenomenon remains ***,we analysed the interdecadal changes in vegetation response to drought on the basis of the standardised precipitation evapotranspiration index(SPEI)and Global Inventory Modelling and Mapping Studies LAI4g datasets,with an emphasis on the differences between direct and legacy effects(as measured by resilience),to explore the mechanism of persistent grassland *** revealed that during the post-drought shift period(2000-2020),the sudden decrease in the water content of the intermediate soil layer triggered an intensified vegetation response to ***,although direct effects and resilience were amplified,they exhibited asymmetric *** was stronger than direct effects,and this difference increased with increasing drought(drought recovery)*** combined effects may account for persistent greening against intensified drying in the semiarid grasslands in *** the projected exacerbation of future droughts,this study holds notable importance for comprehending the long-term change dynamics of dryland ecosystems.

关键词： Semiarid grassland Drought decadal shift Direct effect Legacy effect(resilience) Northeast Asia

The variation of microbiological characteristics in surface waters during persistent precipitation

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Frontiers of Environmental Science & Engineering 2024年第9期18卷 67-78页

作者： Xinyan xiao Chenlan Chen Haoran Li Lihua Li Xin yu College of the Environment&Ecology Xiamen UniversityXiamen 361102China Fujian Key Laboratory of Coastal Pollution Prevention and Control Xiamen UniversityXiamen 361102China

Climate change leads to an increase in both the frequency and intensity of extreme *** runoff generated by extreme precipitation has a significant impact on ***,the impact of persistent precipitation on surface water quality is easy to neglect,due to its prolonged duration and lower-intensity *** study established eight sampling points within selected surface waters to observe the variation of microbial characteristics in a typical persistence precipitation *** primary difference between Furong Lake(FL)and Chengqian Reservoir(CR)was:the concentrations of dissolved organic carbon(DOC)were 21.3±0.7 and 8.3±1.5 mg/L in FL and CR,*** concentrations of R2A culturable bacteria and coliforms were 10^(4.57)and 10^(1.58)colony-forming units(CFU)/mL in FL,and were 10^(5.46)and 10^(2.64)CFU/mL in CR,*** precipitation,the maximum increase concentrations of R2A,NA culturable bacteria,and coliforms were 10^(0.75),10^(1.30),and 10^(2.27)CFU/mL in FL,***,microbial concentration and rainfall did not increase simultaneously,and a delay phenomenon was observed in the increasing microbial *** analyzing the concentration change trends and correlation of various water quality indicators during persistent precipitation,the significant correlation between the DOC concentration and the changes in the dominant species of microbial community structure was found in this study(p<0.05).For example,as the DOC concentration declined,the abundance of hgcl_clade and CL500-29_marine_group ***,although persistent precipitation might not obviously alter the water quality visibly,it could still pose potential microbial risks.

关键词： Rainfall Dissolved organic carbon Culturable bacteria Water quality Microbial community structure Climate change

Local environment regulation of transition metal dichalcogenide-based single-atom catalysts

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Rare Metals 2024年第9期43卷 4019-4037页

作者： Ming-Hui Li Jing Li xiao-yu.Zheng Yao Zhou Advanced Research Institute of Multidisciplinary Science and School of Chemistry and Chemical Engineering Beijing Institute of TechnologyBeijing 100081China Laser Micro/Nano Fabrication Laboratory School of Mechanical EngineeringBeijing Institute of TechnologyBeijing 100081China

Single-atom catalysts have risen significant attention in the realm of green electrocatalytic energy conversion to address energy and environmental sustainability *** metal dichalcogenide(TMD)-based single-atom catalysts are considered highly effective in electrocatalysis due to the TMDs'notable specific surface area,tunable elemental species and efficient utilization of single *** order to enhance electrocatalytic performance,it is imperative to elaborately engineer the local environment surrounding the active sites of single atoms within *** this review,we initially explore the effects of synthesis methods on single-atom active sites and the influence of loading of single atoms on catalytic performance for *** modulation strategies of the local environment surrounding single-atom sites in TMDs are elaborated,including substitution engineering,surface adsorption,vacancies,spatial confinement and dual-atom site *** each modulation strategy,the effects of diverse local environments on various electrocatalytic applications are presented,such as the oxygen evolution reaction,oxygen reduction reaction,nitrogen reduction reaction,CO_(2)reduction reaction and CO ***,this study presents a comprehensive overview of the challenges encountered and the potential directions for the advancement of single-atom catalysts based on TMDs in the realm of electrocatalysis.

关键词： Single-atom catalysts Transition metal dichalcogenide Local environment Electrocatalysis

Multiscale spatiotemporal meteorological drought prediction:A deep learning approach

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Advances in Climate Change Research 2024年第2期15卷 211-221页

作者： Jia-Li ZHANG xiao-Meng HUANG yu.Ze SUN Department of Earth System Science Ministry of Education Key Laboratory for Earth System ModellingInstitute for Global Change StudiesTsinghua UniversityBeijing 100084China

Reliable monitoring and thorough spatiotemporal prediction of meteorological drought are crucial for early warning and decision-making regarding drought-related *** utilisation of multiscale methods is effective for a comprehensive evaluation of drought occurrence and progression,given the complex nature of meteorological ***,the nonlinear spatiotemporal features of meteorological droughts,influenced by various climatological,physical and environmental factors,pose significant challenges to integrated prediction that considers multiple indicators and time *** address these constraints,we introduce an innovative deep learning framework based on the shifted window transformer,designed for executing spatiotemporal prediction of meteorological drought across multiple *** formulate four prediction indicators using the standardized precipitation index and the standard precipitation evaporation index as core methods for drought definition using the ERA5 reanalysis *** indicators span time scales of approximately 30 d and one ***-term indicators capture more anomalous variations,whereas long-term indicators attain comparatively higher accuracy in predicting future *** focus on the East Asian region,notable for its diverse climate conditions and intricate terrains,to validate the model's efficacy in addressing the complexities of nonlinear spatiotemporal *** model's performance is evaluated from diverse spatiotemporal viewpoints,and practical application values are analysed by representative drought *** results substantiate the effectiveness of our proposed model in providing accurate multiscale predictions and capturing the spatiotemporal evolution characteristics of *** of the four drought indicators accurately delineates specific facets of the meteorological drought ***,three representative drought events,namely flash drought,sustained drought and severe drought,

关键词： Meteorological drought Spatiotemporal prediction Multiscale Swim transformer Deep learning

Impact wear properties of dissimilar joints between bainitic frogs and pearlite rails

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Journal of Iron and Steel Research International 2024年第1期31卷 275-287页

作者： Pin-yong Zeng Chun-guang Zuo xiao-yu.Zhang Wei Li Tribology Research Institute Southwest Jiaotong UniversityChengdu610031SichuanChina

The impact wear behavior and damage mechanism of dissimilar welded joints between U26Mn frog and U75 V rail before and after normalizing treatment were studied by cyclic impact *** experiment indicated that the impact wear volume of the joints increased with the increasing number of impact *** main wear mechanisms include pitting wear,mild fatigue wear,delamination wear,and fatigue wear,and plastic deformation was the primary impact wear *** them,fatigue wear had the greatest influence on wear volume,while other wear mechanisms had limited *** impact wear resistance of the base material was better than that of the heat-affected *** treatment was beneficial to improving the impact wear resistance of welded joints owing to its effect to promote pearlite recovery,grain refinement,and uniform distribution of *** martensite generated in the rail welded joints aggravated the impact wear damage to the materials,which should be avoided.

关键词： Dissimilar welded joint Impact wear Bainitic steel Damage mechanism Wear rate

Investigating the elliptic anisotropy of identified particles in p-Pb collisions with a multi-phase transport model

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Nuclear Science and Techniques 2024年第2期35卷 160-169页

作者： Si-yu.Tang Liang Zheng xiao-Ming Zhang Ren-Zhuo Wan School of Mathematical and Physical Sciences Wuhan Textile UniversityWuhan 430200China School of Mathematics and Physics China University of Geosciences(Wuhan)Wuhan 430074China Key Laboratory of Quark and Lepton Physics(MOE)and Institute of Particle Physics Central China Normal UniversityWuhan 430079China Hubei Key Laboratory of Digital Textile Equipment Wuhan Textile UniversityWuhan 430200China School of Electronic and Electrical Engineering Wuhan Textile UniversityWuhan 430200China

The elliptic azimuthal anisotropy coefficient(v_(2))of the identified particles at midrapidity(|η|<0.8)was investigated in p-Pb collisions at√s_(NN)=5.02 TeV using a multi-phase transport model(AMPT).The calculations of differential v_(2)based on the advanced flow extraction method of light flavor hadrons(pions,kaons,protons,andΛ)in small collision systems were extended to a wider transverse momentum(p_(T))range of up to 8 GeV/c for the first *** string-melting version of the AMPT model provides a good description of the measured p_(T)-differential v_(2)of the mesons but exhibits a slight deviation from the baryon v_(2).In addition,we observed the features of mass ordering at low p_(T)and the approximate number-of-constituentquark(NCQ)scaling at intermediate p_(T).Moreover,we demonstrate that hadronic rescattering does not have a significant impact on v_(2)in p-Pb collisions for different centrality selections,whereas partonic scattering dominates in generating the elliptic anisotropy of the final *** study provides further insight into the origin of collective-like behavior in small collision systems and has referential value for future measurements of azimuthal anisotropy.

关键词： Azimuthal anisotropy Small collision systems Transport model