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Encoding and display technologies for combinatorial libraries in drug discovery:The coming of age from biology to therapy

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Acta Pharmaceutica Sinica B 2024年第8期14卷 3362-3384页

作者： yu fan Ruibing feng Xinya Zhang Zhen-Liang Wang feng Xiong Shuihua Zhang Zhang-feng Zhong Hua yu Qing-Wen Zhang Zhang Zhang Yitao Wang Guodong Li Macao Centre for Research and Development in Chinese Medicine State Key Laboratory of Quality Research in Chinese MedicineInstitute of Chinese Medical SciencesUniversity of MacaoMacao SAR 999078China State Key Laboratory of Quality Research in Chinese Medicine Institute of Chinese Medical SciencesUniversity of MacaoMacao SAR 999078China International Cooperative Laboratory of Traditional Chinese Medicine Modernization and Innovative Drug Development Ministry of Education(MoE)of People’s Republic of ChinaCollege of PharmacyJinan UniversityGuangzhou 510632China Zhuhai UM Science and Technology Research Institute Zhuhai 519031China Department of Pharmacy Guangzhou Red Cross HospitalFaculty of Medical ScienceJinan UniversityGuangzhou 510632China Geriatric Medicine First People’s Hospital of XinXiang and the Fifth Affiliated Hospital of Xinxiang Medical CollegeXinxiang 453100China Shenzhen Innovation Center for Small Molecule Drug Discovery Co. Ltd.Shenzhen 518000China

Drug discovery is a sophisticated process that incorporates scientific innovations and cuttingedge *** to traditional bioactivity-based screening methods,encoding and display technologies for combinatorial libraries have recently advanced from proof-of-principle experiments to promising tools for pharmaceutical hit discovery due to their high screening efficiency,throughput,and resource *** review systematically summarizes the development history,typology,and prospective applications of encoding and displayed technologies,including phage display,ribosomal display,mRNA display,yeast cell display,one-bead one-compound,DNA-encoded,peptide nucleic acidencoded,and new peptide-encoded technologies,and examples of preclinical and clinical *** discuss the progress of novel targeted therapeutic agents,covering a spectrum from small-molecule inhibitors and nonpeptidic macrocycles to linear,monocyclic,and bicyclic peptides,in addition to *** also address the pending challenges and future prospects of drug discovery,including the size of screening libraries,advantages and disadvantages of the technology,clinical translational potential,and market *** review is intended to establish a comprehensive high-throughput drug discovery strategy for scientific researchers and clinical drug developers.

关键词： Drug screening Phage display DNA-encoded chemical libraries Peptide-encoded chemical libraries Clinical drugs

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Silicon dioxide-protection boosting the peroxidase-like activity of Fe single-atom catalyst for combining chemo-photothermal therapy

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Nano Research 2024年第6期17卷 4924-4933页

作者： yu fan yu Yi Hongpan Rong Jiatao Zhang Beijing Key Laboratory of Construction-Tailorable Advanced Functional Materials and Green Applications School of Materials Science&EngineeringBeijing Institute of TechnologyBeijing 100081China CAS Center for Excellence in Nanoscience CAS KeyLaboratory for Biomedical Effects of Nanomaterials and NanosafetyNational Center for Nanoscience and Technology(NCNST)Beijing 100190China Key Laboratory of Medical Molecule Science and Pharmaceutics Engineering Ministry of Industry and Information TechnologySchool of Chemistry&Chemical EngineeringBeijing Key Laboratory of Construction-Tailorable Advanced Functional Materials and Green ApplicationsSchool of Materials Science and EngineeringBeijing Institute of TechnologyBeijing 100081China

Carbon-based single-atom catalysts(SACs)have been widely studied in the field of biomedicine due to their excellent catalytic ***,carbon-based SACs usually aggregate during pyrolysis,which leads to the reduction of catalytic ***,we describe a method to improve the monodispersion of SACs using silicon dioxide as a protective *** decoration of silicon dioxide serves as a buffer layer for individual nanoparticles,which is not destroyed during the pyrolysis process,ensuring the single-particle dispersion of the nanoparticles after *** approach increased the hydroxyl groups on the surface of Fe-SAC(Fe-SAC-SE)and improved its water solubility,resulting in a four times enhancement of the peroxidase(POD)-like activity of Fe-SAC-SE(58.4 U/mg)than that of non-protected SACs(13.9 U/mg).The SiO_(2)-protection approach could also improve the catalytic activities of SACs with other metals such as Mn,Co,Ni,and Cu,indicating its generality for SACs *** advantage of the high POD-like activity,photothermal properties,and large specific surface area of Fe-SAC-SE,we constructed a synergistic therapeutic system(Fe-SAC-SE@DOX@PEG)for combining the photothermal therapy,catalytic therapy,and *** was verified that the photothermal properties of Fe-SAC-SE@DOX@PEG could effectively improve its POD-like activity,exhibiting excellent tumor-killing performance at the cellular *** work may provide a general approach to improve the performances of SACs for disease therapy and diagnosis.

关键词： single-atom catalysts peroxidase-like activity SiO2-protection photothermal therapy catalytic therapy chemotherapy

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AWells-Riley/based COVID-19 infectiousrisk assessment model combining both short rangeandroom scale effects

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Building Simulation 2024年第1期17卷 93-111页

作者： Yinshuai feng Yifan fan Xiaoyu Luo Jian Ge College of Civil Engineering and Architecture Zhejiang UniversityHangzhouChina Center for Balance Architecture Zhejiang UniversityHangzhouChina International Research Center for Green Building and Low-Carbon City International CampusZhejiang UniversityHainingChina

There is growing evidence of the high transmission potential of COVID-19 through virus-laden *** aerosols are inhaled in various concentrations,an overall assessment of transmission risks at different indoor scales is ***,a comprehensive risk assessment method that evaluates the direct link between short-range and room-scale zones is stl *** this paper,a risk assessment model combining both short-range and room-scale effects is developed to obtain effective reproduction number in confined indoor environments,called Turbulent Jet Wells Riley(TJWR)*** with the viral load data and aerosol generation data of different human respiratory activities,the Monte Carlo simulation method is applied to calculate the quanta emission rate,which further provides the input parameters of the TJWR *** known outbreaks(Hangzhou banquet hall X,Guangzhou restaurant Y,and Hong Kong restaurant Z,China)are chosen to validate the TJWR *** show that the TJWR model is more efficient than the original Wells-Riley *** average relative error of the TJWR model ranges between 9%and 44%,while for the Wells-Riley model,it ranges between 57%and 78%.The TJWR model also proves that infection risk assessments using the well-mixed assumption can systematically underestimate the transmission risk for those close to the ***,there is a significant positive linear correlation between the total number of exposed individuals at the short-range and the effective reproduction *** newly developed TJWR model has great potential for rapid and real-time overall airborne transmission risk assessment in buildings and cities.

关键词： COVID-19 airborne transmission infection risk Wells-Riley model Monte Carlo simulation

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Evaluation of transmission risk of respiratory particles under different ventilation strategies in an elevator

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Building Simulation 2024年第5期17卷 771-784页

作者： Liangyu Zhu Xian Li Bujin feng fan Liu School of Civil Engineering and Architecture Linyi UniversityLinyi276000China College of Agriculture Shandong Agricultural UniversityTaian271018China School of Environment and Architecture University of Shanghai for Science and TechnologyShanghai200093China

People in elevators are at risk of respiratory infection because the elevator cabin is crowded and has poor *** exhaled particles may be inhaled by the susceptible person,deposited on the surface and suspended in the elevator,which can result in direct and indirect ***,whether the air vent designs adopted in the elevator can effectively reduce the transmission risk of respiratory particles remains *** this study,the dispersion of particles under four common ventilation strategies used in the commercial elevator was investigated by proven computational fluid dynamics(CFD)*** flow field was simulated with the RNG κ-ξ turbulence model and the Lagrangian method was adopted to track particle *** effects of air vent layout and airflow rate on particle transmission were *** found that more than 50% of exhaled particles(average value)were suspended in the cabin and difficult to discharge under the investigated ventilation *** deposited fraction of particles on the susceptible person reached up to 39.14% for infiltration ventilation,which led to a high risk of contact *** the ventilation rate could not significantly reduce the inhalation proportion of particles due to the poor airflow distribution inside the elevator.A more proper ventilation strategy should be explored for the elevator to control transmission risk.

关键词： particle dispersion transmission risk elevator ventilation strategy computational fluid dynamics(CFD)

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Efficacy and safety of Y- 2 sublingual tablet for patients with acute ischaemic stroke: protocol of a phase III randomised double- blind placebo- controlled multicentre trial

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Stroke & Vascular Neurology 2024年第1期9卷 90-95页

作者： yu Fu Renhong Tang Rong Chen Anxin Wang Jinsheng Ren Shunwei Zhu Xiaofei feng Dongsheng fan Deparment of Neurology Peking University Third HospitalBeijingChina State Key Laboratory of Neurology and Oncology Drug Development NanjingJiangsuChina Simcere Pharmaceutical Group Limited NanjingJiangsuChina Neurodawn Pharmaceutical Co. LtdNanjingJiangsuChina Department of Neurology Beijing Tiantan HospitalCapital Medical UniversityBeijingChina China National Clinical Research Center for Neurological Diseases Beijing Tiantan HospitalCapital Medical UniversityBeijingChina

Background and purpose Clinical studies have demonstrated that edaravone dexborneol can improve the functional outcomes in patients with acute ischaemic stroke(AIS).The present clinical trial aimed at testing the efficacy and safety of Y-2 sublingual tablet on 90-day functional outcome in patients with *** and design This is a randomised,double-blind,placebo-controlled,multicentre,parallel-group trial of Y-2 sublingual tablet on patients with *** estimated 914 patients at age of 18–80 years with AIS within 48 hours after symptom onset from 40 hospitals will be randomly assigned to receive Y-2 sublingual tablet or placebo for 14 *** are at score 6–20 points on National Institutes of Health Stroke Scale(NIHSS)and had a modified Rankin Scale(mRS)≤1 before this stroke,except mechanical thrombectomy and neuroprotective agents *** outcomes The primary outcome is the proportion of patients with mRS≤1 on day 90 after *** efficacy outcomes include mRS score on day 90,the proportion of patients with mRS≤2 on day 90;the change of NIHSS score from baseline to day 14 and the proportion of patients with NIHSS score≤1 at the days 14,30 and *** This trial will provide valuable evidence for the efficacy and safety of Y-2 sublingual table for improving 90 days the functional outcomes in patients with *** registration number NCT04950920.

关键词： patients protective centre

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In-situ growth of MIL-53(Fe) on charcoal sponge as a highly efficient and recyclable photocatalyst for removal of Cr(Ⅵ)

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Rare Metals 2024年第9期43卷 4344-4355页

作者： Zhuo-fan yu Ye Yang Hai-feng Zhuang Sheng-Dao Shan Mihail-Simion Beldean-Galea Qing-Quan Xue Xiao-feng Shen Shi-Jie Li Key Laboratory of Recycling and Eco-Treatment of Waste Biomass of Zhejiang Province School of Environmental and Natural Resources Zhejiang University of Science and Technology Faculty of Environmental Science and Engineering Babes-Bolyai University Key Laboratory of Pollution Exposure and Health Intervention of Zhejiang Province Interdisciplinary Research Academy (IRA) Zhejiang Shuren University National Engineering Research Center for Marine Aquaculture Institute of Innovation & Application Zhejiang Ocean University

The application of metalDorganic frameworks(MOFs) is hindered by several crucial factors, including low photocatalytic efficiency, poor stability and challenges in recycling. In this study, MIL-53(Fe) was grown in situ on a charcoal sponge(CS) with a large surface area,excellent mechanical properties, and high photocatalytic efficiency using a solvothermal method, thus addressing the above-mentioned shortcomings of MOF ***, CS/MIL-53(Fe) has an amazing light-harvesting capacity in the visible range, leading to a significant improvement in the utilization of light. The results of the experiments indicate that CS/MIL-53(Fe) displays a higher photocatalytic activity(87% Cr(VI)) when exposed to visible light than CS(58%) or MIL-53(Fe)(27%),attributing to the increased separation of photogenerated carriers. e-is the main reactive radical and dominates the photocatalytic reduction process, rooting from that e-can reduce Cr(VI) to low-toxicity Cr(III). This study presents a novel method for constructing photocatalysts with large surface areas, superior mechanical characteristics, and enhanced photocatalytic performance. Additionally, it achieves the resource utilization of agricultural and forestry waste.

关键词： Charcoal sponge Cr(VI) Light absorption MIL-53(Fe) Photocatalysis

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A probabilistic generative model for tracking multi-knowledge concept mastery probability

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Frontiers of Computer Science 2024年第3期18卷 155-170页

作者： Hengyu LIU Tiancheng ZHANG fan LI Minghe yu Ge yu School of Computer Science and Engineering Northeastern UniversityShenyang 110169China Software College Northeastern UniversityShenyang 110169China

Knowledge tracing aims to track students’knowledge status over time to predict students’future performance *** a real environment,teachers expect knowledge tracing models to provide the interpretable result of knowledge *** chain-based knowledge tracing(MCKT)models,such as Bayesian Knowledge Tracing,can track knowledge concept mastery probability over ***,as the number of tracked knowledge concepts increases,the time complexity of MCKT predicting student performance increases exponentially(also called explaining away problem).When the number of tracked knowledge concepts is large,we cannot utilize MCKT to track knowledge concept mastery probability over *** addition,the existing MCKT models only consider the relationship between students’knowledge status and problems when modeling students’responses but ignore the relationship between knowledge concepts in the same *** address these challenges,we propose an inTerpretable pRobAbilistiC gEnerative moDel(TRACED),which can track students’numerous knowledge concepts mastery probabilities over *** solve explain away problem,we design long and short-term memory(LSTM)-based networks to approximate the posterior distribution,predict students’future performance,and propose a heuristic algorithm to train LSTMs and probabilistic graphical model *** better model students’exercise responses,we proposed a logarithmic linear model with three interactive strategies,which models students’exercise responses by considering the relationship among students’knowledge status,knowledge concept,and *** conduct experiments with four real-world datasets in three knowledge-driven *** experimental results show that TRACED outperforms existing knowledge tracing methods in predicting students’future performance and can learn the relationship among students,knowledge concepts,and problems from students’exercise *** also conduct several case *** case studies show that

关键词： probabilistic graphical model deep learning knowledge tracing learner modeling

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Comparison of thermal shock resistance capabilities of the rotary swaged pure tungsten,potassium-doped tungsten,and W-La2O3 alloys

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Tungsten 2024年第4期6卷 759-766页

作者： Tao Yang Hao Wang fan feng Xiang Liu Xue-yu Gong You-yun Lian Jian-Bao Wang School of Nuclear Science and Technology University of South China Southwestern Institute of Physics

Tungsten-based materials are one of the most important candidates for the plasma facing materials（PFMs） of future fusion reactors,and it is necessary to study the properties of tungsten-based materials under the service conditions of fusion devices to ensure the long-term steady-state operation of future fusion *** this paper,different tungsten-based materials made by the same rotary swaging process are selected to simulate the transient thermal loads on the PFMs of a fusion reactor using an electron beam,and thermal load experiments are carried out by changing the power density of a loading pulse and the pulse *** is found that different tungsten-based materials made by the same process have large differences in thermal shock resistance,and the doped tungsten materials（W-K and W-La2O3） are significantly better than the pure tungsten materials with the increase in thermal shock power density and the number of cycles,especially the W-K materials,which have excellent performance.

关键词： Electron beam Rotary swaging Thermal shock Tungsten materials

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Committed-programming reductions: formalizations,implications and relations

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Science China(Information Sciences) 2024年第10期 151-171页

作者： Jiang ZHANG yu yu Dengguo feng Shuqin fan Zhenfeng ZHANG State Key Laboratory of Cryptology Department of Computer Science and Engineering Shanghai Jiao Tong University Trusted Computing and Information Assurance Laboratory Institute of SoftwareChinese Academy of Sciences

In this work, we introduce a class of black-box(BB) reductions called committed-programming reduction(CPRed) in the random oracle model(ROM) and obtain the following interesting results:(1) we demonstrate that some well-known schemes, including the full-domain hash(FDH) signature(Eurocrypt1996) and the Boneh-Franklin identity-based encryption(IBE) scheme(Crypto 2001), are provably secure under CPReds;(2) we prove that a CPRed associated with an instance-extraction algorithm implies a reduction in the quantum ROM(QROM). This unifies several recent results, including the security of the Gentry-Peikert-Vaikuntanathan IBE scheme by Zhandry(Crypto 2012) and the key encapsulation mechanism(KEM) variants using the Fujisaki-Okamoto transform by Jiang et al.(Crypto 2018) in the ***, we show that CPReds are incomparable to non-programming reductions(NPReds) and randomly-programming reductions(RPReds) formalized by Fischlin et al.(Asiacrypt 2010).

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Zircon Hf Isotope Mapping for Understanding Crustal Architecture and Its Controls on Mineralization during Early Cretaceous in the Southern Great Xing'an Range,NE China

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Journal of Earth Science 2024年第1期35卷 41-50页

作者： feng yuan Huanan Liu Shengjin Zhao Mingjing fan State Key Laboratory of Geological Processes and Mineral Resources Collaborative Innovation Center for Exploration of Strategic Mineral ResourcesSchool of Earth ResourcesChina University of GeosciencesWuhan 430074China State Key Laboratory of Geological Processes and Mineral Resources School of Earth Sciences and ResourcesChina University of GeosciencesBeijing100083China No.10 Institute of Geological Exploration Inner Mongolia Bureau of Geology and Mineral ResourcesChifeng 024000China Key Laboratory of Metallogeny and Mineral Assessment Institute of Mineral ResourcesChinese Academy of Geological SciencesBeijing 100037China

Voluminous Early Cretaceous granitoids and associated large-scale ore deposits are distributed within the southern Great Xing'an Range(SGXR),NE *** on previously published geochronology and zircon Hf-isotope data,Hf isotope mapping is undertaken to improve our understanding of crustal architecture and its controls on ore *** ore-related Early Cretaceous granitoids were sourced predominantly from juvenile crust,with the involvement of variable proportions of ancient crustal *** crustal architecture,as inferred from Hf isotopic contour maps,indicates two distinct Hf isotopic domains in SGXR,including(1)a higher-ε_(Hf)(+7 to+11)juvenile crust containing minor ancient crustal material,and(2)a lower-ε_(Hf)(+2 to+6)juvenile crust containing a greater proportion of ancient crustal *** Hf isotopic maps identify links between crustal architecture and regional *** deposits and other deposits with significant Cu production are restricted mainly to the higher-ε_(Hf)juvenile crustal regions in the northern and eastern *** dominated by other metals(e.g.,Mo,Sn,W,Pb,Zn,and Ag)occur mainly in the lower-ε_(Hf)juvenile crustal regions in the southern and western *** between juvenile crust-derived melts and ancient crustal components played an important role on the distribution of various ore metals.

关键词： Hf isotope mapping crustal architecture large-scale Early Cretaceous granitoids distribution of ore deposits southern Great Xing'an Range zircon

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