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Medicinal chemistry strategies towards the development of non-covalent SARS-CoV-2 Mpro inhibitors

Acta Pharmaceutica Sinica B 2024年第1期14卷 87-109页

作者： Letian Song Shenghua Gao Bing Ye Mianling Yang Yusen Cheng Dongwei Kang Fan Yi jin-peng sun Luis Menéndez-Arias Johan Neyts Xinyong Liu peng Zhan Department of Medicinal Chemistry Key Laboratory of Chemical Biology(Ministry of Education)School of Pharmaceutical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Shenzhen Research Institute of Shandong University Shenzhen 518057China The Key Laboratory of Infection and Immunity of Shandong Province Department of PharmacologySchool of Basic Medical SciencesShandong UniversityJinan 250012China Key Laboratory Experimental Teratology of the Ministry of Education Department of Biochemistry and Molecular BiologySchool of Basic Medical SciencesCheeloo College of MedicineShandong UniversityJinan 250012China Centro de Biologı´a Molecular“Severo Ochoa”(Consejo Superior de Investigaciones Cientı´ficas&Autonomous University of Madrid) Madrid 28049Spain KU Leuven Department of Microbiology and ImmunologyRega Institute for Medical ResearchLaboratory of Virology and ChemotherapyLeuven 3000Belgium

The main protease(M^(pro))of SARS-CoV-2 is an attractive target in anti-COVID-19 therapy for its high conservation and major role in the virus life *** covalent M^(pro)inhibitor nirmatrelvir(in combination with ritonavir,a pharmacokinetic enhancer)and the non-covalent inhibitor ensitrelvir have shown efficacy in clinical trials and have been approved for therapeutic *** antiviral drugs are needed to fight the pandemic,while non-covalent M^(pro)inhibitors could be promising alternatives due to their high selectivity and favorable *** non-covalent M^(pro)inhibitors with desirable properties have been developed based on available crystal structures of M^(pro).In this article,we describe medicinal chemistry strategies applied for the discovery and optimization of non-covalent M^(pro)inhibitors,followed by a general overview and critical analysis of the available *** viewpoints and insights into current strategies for the development of non-covalent M^(pro)inhibitors are also discussed.

关键词： COVID-19 SARS-CoV-2 Main protease Non-covalent inhibitors Medicinal chemistry strategies

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KHK-A promotes fructose-dependent colorectal cancer liver metastasis by facilitating the phosphorylation and translocation of PKM2

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Acta Pharmaceutica Sinica B 2024年第7期14卷 2959-2976页

作者： Chaofan peng peng Yang Dongsheng Zhang Chi jin Wen peng Tuo Wang Qingyang sun Zhihao Chen Yifei Feng Yueming sun Department of General Surgery the First Affiliated Hospital of Nanjing Medical UniversityNanjing 210029China Colorectal Institute of Nanjing Medical University Nanjing 210029China The First School of Clinical Medicine Nanjing Medical UniversityNanjing 210029China Jiangsu Province Engineering Research Center of Colorectal Cancer Precision Medicine and Translational Medicine Nanjing 210029China

Excessive fructose diet is closely associated with colorectal cancer(CRC)***,fructose’s specific function and precise mechanism in colorectal cancer liver metastasis(CRLM)is rarely ***,this study reported that the fructose absorbed by primary colorectal cancer could accelerate CRLM,and the expression of KHK-A,not KHK-C,in liver metastasis was higher than in paired primary ***,KHK-A facilitated fructose-dependent CRLM in vitro and in vivo by phosphorylating PKM2 at ***2 phosphorylated by KHK-A inhibited its tetramer formation and pyruvic acid kinase activity but promoted the nuclear accumulation of *** and aerobic glycolysis activated by nuclear PKM2 enhance CRC cells’migration ability and anoikis resistance during CRLM ***-46 treatment,targeting the phosphorylation of PKM2,inhibited the pro-metastatic effect of ***,c-myc activated by nuclear PKM2 promotes alternative splicing of KHK-A,forming a positive feedback loop.

关键词： CRC CRLM Fructose KHK-A PKM2

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Substance P promotes epidural fibrosis via induction of type 2 macrophages

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Neural Regeneration Research 2023年第10期18卷 2252-2259页

作者： Feng Hua Hao-Ran Wang Yun-Feng Bai jin-peng sun Wei-Shun Wang Ying Xu Ming-Shun Zhang Jun Liu Department of Orthopedics The Second Affiliated Hospital of Nanjing Medical UniversityNanjingJiangsu ProvinceChina Department of Orthopedics Sir Run Run HospitalNanjing Medical UniversityNanjingJiangsu ProvinceChina Department of Intensive Care Unit Nanjing Drum Tower Hospitalthe Affiliated Hospital of Nanjing Medical UniversityNanjingJiangsu ProvinceChina NHC Key Laboratory of Antibody Technique Jiangsu Province Engineering Research Center of Antibody DrugDepartment of ImmunologyNanjing Medical UniversityNanjingJiangsu ProvinceChina

In response to spinal surgery,neurons secrete a large amount of substance P into the epidural *** P is involved in macrophage differentiation and fibrotic ***,the specific roles and mechanisms of substance P in epidural fibrosis remain *** this study,we established a mouse model of L1–L3 laminectomy and found that dorsal root ganglion neurons and the macrophages infiltrating into the wound area released *** vitro experiments revealed that type 1 macrophages secreted substance P,which promoted differentiation of type 1 macrophages towards a type 2 ***-throughput mRNA-seq analysis revealed that the sphingolipid metabolic pathway may be involved in the regulation of type 2 macrophages by substance ***,sphingomyelin synthase 2,a component of the sphingolipid metabolic pathway,promoted M2 differentiation in substance P-treated macrophages,while treating the macrophages with LY93,a sphingomyelin synthase 2 inhibitor,suppressed M2 *** addition,substance P promoted the formation of neutrophil extracellular traps,which further boosted M2 *** substance P with the neurokinin receptor 1 inhibitor RP67580 decreased the number of M2 macrophages in the wound area after spinal surgery and alleviated epidural fibrosis,as evidenced by decreased fibronectin,α-smooth muscle actin,and collagen I in the scar *** results demonstrated that substance P promotes M2 macrophage differentiation in epidural fibrosis via sphingomyelin synthase 2 and neutrophil extracellular *** findings provide a novel strategy for the treatment of epidural fibrosis.

关键词： dorsal root ganglion epidural fibrosis laminectomy macrophage mitochondria neurokinin receptor 1 neutrophil extracellular traps sphingomyelin synthase 2 substance P

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Anomalous bond lengthening in compressed magnetic doped semiconductor Ba(Zn_(0.95)Mn_(0.05))_(2)As_(2)

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Journal of Semiconductors 2024年第4期45卷 36-41页

作者： Fei sun Yi peng Guoqiang Zhao Xiancheng Wang Zheng Deng Changqing jin Institute of Physics Chinese Academy of SciencesBeijing 100190China School of Physics University of Chinese Academy of SciencesBeijing 101408China Center for High Pressure Science and Technology Advanced Research Beijing 100094Chin

Applying pressure has been evidenced as an effective method to control the properties of semiconductors,owing to its capability to modify the band configuration around Fermi ***,structural evolutions under external pres-sures are required to analyze the *** high-pressure structure of a magnetic doped semiconductor Ba(Zn_(0.95)Mn_(0.05))_(2)As_(2)is studied with combination of in-situ synchrotron X-ray diffractions and diamond anvil *** materials become ferromagnetic with Curie temperature of 105 K after further 20%K *** title material undergoes an isostruc-tural phase transition at around 19 *** the transition pressure,it is remarkable to find lengthening of Zn/Mn-As bond within Zn/MnAs layers,since chemical bonds are generally shortened with applying *** with the bond stretch,interlayer As-As distances become shorter and the As-As dimers form after the phase *** further compres-sion,Zn/Mn-As bond becomes shortened due to the recovery of isotropic compression on the Zn/MnAs layers.

关键词： magnetic semiconductor high-pressure in-situ X-ray diffraction phase transition

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Exploring the Interplay between Local Chain Structure and Stress Distribution in Polymer Networks

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Chinese Journal of Polymer Science 2024年第6期42卷 874-885页

作者： jin-Tong Xue Yang Bai Li peng Xian-Bo Huang Zhao-Yan sun School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei230026China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun130022China National-certified Enterprise Technology Center Kingfa Science and Technology Co.Ltd.Guangzhou510663China

The mechanical behavior of polymer networks is intrinsically correlated with the local chain topology and chain *** this study,we delve into this relationship through the lens of coarse-grained molecular dynamics(CG-MD)*** aim is to illuminate the intricate interplay between local topology and stress distribution within polymer monomers,cross-linkers,and various components with distinct cross-link connections,thereby elucidating their collective impact on the mechanical properties of polymer *** mainly focus on how specific local structures contribute to the overall mechanical response of the *** particular,we employ local stress analysis to unravel the mechanics of these *** findings reveal the diverse responses of individual components,such as junctions,strands,cross-linkers between junctions,and dangling chain ends,when subjected to ***,we observe that these components exhibit varying degrees of deformation tolerance,underscoring the significance of their roles in determining the mechanical characteristics of the *** investigations highlight junctions as primary contributors to stress accumulation,and particles with higher local stress showing a stronger correlation between stress and Voronoi ***,our results indicate that both strands and cross-linkers between junctions exhibit heightened stress levels as strand lengths *** study enhances our understanding of the multifaceted factors governing the mechanical attributes of cross-linked polymer systems at the microstructural level.

关键词： Local chain structure Local stress Molecular dynamics simulation

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FeNi Prussian blue analogues on highly graphitized carbon nanosheets as efficient glucose sensors

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Rare Metals 2024年第6期43卷 2730-2738页

作者： jin-Hang Xue Qiu-Hong sun Cheng Han Yuan-Dong Yang Shao-Jie Xu Qi-peng Li jin-Jie Qian College of Life and Environmental Science Wenzhou UniversityWenzhou 325000China College of Chemistry and Materials Engineering Wenzhou UniversityWenzhou 325000China College of Chemistry and Chemical Engineering Zhaotong UniversityZhaotong 657000China

Meeting the continuous glucose monitoring requirements of individuals necessitates the research and development of sensors with high sensitivity and *** this study,a straightforward strategy was proposed for synthesizing ultra-thin oxygen-rich graphitized carbon nanosheets(denoted as GCS-O).These nanosheets are obtained by calcining a topologically two-dimensional indium-based coordination ***,the growth of FeNi Prussian blue analogue(PBA)on GCS-O effectively introduces active sites and increases the nitrogen content within the carbonaceous *** resulting FeNi-PBA/GCS-O composite exhibits excellent glucose sensing performance with a broad linear range of 1 to 1300μmol·L^(-1).Meanwhile,it also achieves a high sensitivity of 2496μA·mmol^(-1)·L·cm^(-2),a limit of detection of 100nmol·L^(-1)(S/N=3),and commendable long-term *** relatively simple synthesis process,exceptional sensitivity,and satisfactory electrochemical sensing performance of FeNi-PBA/GCS-O open up new directions for biosensor applications.

关键词： Coordination polymer Carbon nanosheet Prussian blue analogue Surface reconstruction Glucose oxidation

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Effect of safety valve types on the gas venting behavior and thermal runaway hazard severity of large-format prismatic lithium iron phosphate batteries

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Journal of Energy Chemistry 2024年第2期89卷 195-207,I0006页

作者： Zhuangzhuang Jia Yuanyuan Min peng Qin Wenxin Mei Xiangdong Meng Kaiqiang jin jinhua sun Qingsong Wang State Key Laboratory of Fire Science University of Science and Technology of ChinaHefei 230026AnhuiChina Gotion High-Tech Co. Ltd.Hefei 230012AnhuiChina

The safety valve is an important component to ensure the safe operation of lithium-ion batteries(LIBs).However,the effect of safety valve type on the thermal runaway(TR)and gas venting behavior of LIBs,as well as the TR hazard severity of LIBs,are not *** this paper,the TR and gas venting behavior of three 100 A h lithium iron phosphate(LFP)batteries with different safety valves are investigated under *** to previous studies,the main contribution of this work is in studying and evaluating the effect of gas venting behavior and TR hazard severity of LFP batteries with three safety valve *** significant results are obtained:(Ⅰ)the safety valve type dominates over gas venting pressure of battery during safety venting,the maximum gas venting pressure of LFP batteries with a round safety valve is 3320 Pa,which is one order of magnitude higher than other batteries with oval or cavity safety valve;(Ⅱ)the LFP battery with oval safety valve has the lowest TR hazard as shown by the TR hazard assessment model based on gray-fuzzy analytic hierarchy *** study reveals the effect of safety valve type on TR and gas venting,providing a clear direction for the safety valve design.

关键词： Lithium iron phosphate battery Safety valve Thermal runaway Gas venting behavior Thermal runaway hazard severity Gray-fuzzy analytic hierarchy process

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Simple preparation of C(CS)/g-C_(3)N_(4)/Co carbon aerogel and its catalytic performance for ammonium perchlorate

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Defence Technology（防务技术） 2024年第3期33卷 186-196页

作者： Yujie Yan Bo jin Rufang peng State Key Laboratory of Environment-friendly Energy Materials School of Materials Science and EngineeringSouthwest University of Science and TechnologyMianyang621010China

Biomass chitosan(CS)was used as a template,graphitic phase carbon nitride(g-C_(3)N_(4))with high nitrogen content and certain catalytic activity was used as a dopant,and nano-transition metal cobalt(Co)was used as a catalytic center *** carbon aerogel(C(CS)/g-C_(3)N_(4)/Co)with a three-dimensional network-like structure was prepared by assembling the three materials through experimental operations such as freeze-drying and high-temperature *** was demonstrated by scanning and transmission characterization that the CS in the carbon aerogel could provide more active sites for the cobalt nanoparticles,and the doping of graphite-phase carbon nitride as a template dispersed the cobalt nanoparticles and changed the conductivity of the *** investigate the catalytic effect of carbon aerogel on ammonium perchlorate(AP),it was investigated by differential thermal analyzer and TG thermal *** carbon aerogel was very effective in catalyzing AP,and the 10 wt% content of the catalyst reduced the AP pyrolysis peak from 703.9 to 595.5 *** to further investigate the synergistic effect of the three materials,further carbon aerogels such as C(CS)/Co,g-C_(3)N_(4)/Co were prepared and applied to catalyze AP,and the same ratio reduced the AP pyrolysis peak by 98.1℃ and 97.7℃.This result indicates a synergistic effect of the assembly of the three materials.

关键词： g-C_(3)N_(4) Chitosan Co Ammonium perchlorate Pyrolysis kinetics

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Evaluation of water management on arsenic methylation and volatilization in arsenic-contaminated soils strengthened by bioaugmentation and biostimulation

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Journal of Environmental Sciences 2024年第3期137卷 515-526页

作者： peng Chen Yi Liu Guo-Xin sun State Key Laboratory of Urban and Regional Ecology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China Key Laboratory of Aquatic Botany and Watershed Ecology Wuhan Botanical GardenChinese Academy of SciencesWuhan 430074China University of Chinese Academy of Sciences Beijing 100049China

Arsenic(As) fate in paddy fields has been one of the most significant current issues due to the strong As accumulation potential of rice plants under fooded conditions. However,no attempt was done to explore As methylation and volatilization under non-fooded conditions. Herein, we investigated the effects of water management on As methylation and volatilization in three arsenic-contaminated soils enhanced by biostimulation with strawderived organic matter and bioaugmentation with genetic engineered Pseudomonas putida KT2440(GE P. putida). Under fooded conditions, the application of biochar(BC), rice straw(RS)and their combination(BC+RS) increased total As in porewater. However, these effects were greatly attenuated under non-fooded conditions. Compared with RS amendment alone, the combination of GE P. putida and RS further promoted the As methylation and volatilization,and the promotion percentage under non-fooded conditions were significantly higher than that under fooded conditions. The combined GE P. putida and RS showed the highest efficiency in As methylation(88 μg/L) and volatilization(415.4 μg/(kg·year)) in the non-fooded soil with moderate As contamination. Finally, stepwise multiple linear regression analysis presented that methylated As, DOC and p H in porewater were the most important factors contributing to As volatilization. Overall, our findings suggest that combination of bioaugmentation with GE P. putida and biostimulation with RS/BC+RS is a potential strategy for bioremediation of arsenic-contaminated soils by enhancing As methylation and volatilization under non-fooded conditions.

关键词： Arsenic methylation Arsenic volatilization Water management Straw incorporation Bioaugmentation

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CFD-DEM study on the synergistic effect of coke consumption and particle dynamics in the blast furnace raceway

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Particuology 2024年第6期89卷 270-278页

作者： peng Xu peng Han Zhijun He Xizhong An Kang sun Lihua Gao Key Laboratory of Green Low-Carbon and Intelligent Metallurgy School of Materials and MetallurgyUniversity of Science and Technology LiaoningAnshan 114000China Key Laboratory for Ecological Metallurgy of Multimetallic Mineral of Ministry of Education School of MetallurgyNortheastern UniversityShenyang110819China

In this study,the gas-solid flow process in the blast furnace raceway is numerically simulated using coupled computational fluid dynamics and the discrete element method(CFD-DEM).The coke reaction kinetics data are imported into the DEM model to reproduce the consumption process of each coke *** effects of inlet gas velocity and angle on the morphology of the raceway,coke consumption rate,coke bed temperature,and particle size distribution in the blast process are systematically investigated and *** results show that the consumption of coke particles promotes the formation of raceways during the blast *** the same time,a coke mixture layer is produced at the edge of the *** higher the inlet gas velocity,the thicker the coke mixture layer in the middle and upper parts of the raceway region,and the larger the proportion of small particles in the coke mixture *** effect of the inlet gas angle on the raceway region is less than the inlet gas ***,with the increase in the inlet gas angle,the high-temperature region of the coke bed extends downward gradually,which is conducive to activating the hearth.

关键词： Blast furnace Raceway Multiphase flow CFD-DEM Modeling

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