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CEBIT screening for inhibitors of the interaction between SARS-CoV-2 spike and ACE2

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Fundamental Research 2022年第4期2卷 562-569页

作者： Gaofeng Pei weifan xu Jun Lan Xinquan Wang Pilong Li Bejing Advanced Iinoation Center for Structural Biology and Frontier Research Centerfor Biological Structure Tsinghua Universiy-Peking Univerity Joint Cente for Life SciencesSchool of Life SciencesTsinghua UniversityBeijing 100084China

Severe acute respiratory syndrome coronavirus 2(SARS-Cov-2)infection,causing CovID-19,is the most challenging pandemic of the modern era.It has resulted in over 5 million deaths worldwide.To quickly explore therapeutics for COVID-19,we utilized a previously-established system,namely CEBIT.We performed a highthroughput screening of FDA-approved drugs to inhibit the interaction between the receptor-binding domain(RBD)of SARS-CoV-2 spike protein and its obligate receptor ACE2.This interaction is essential for viral entry and therefore represents a promising therapeutic target.Based on the recruitment of interacting molecules into phase-separated condensates as a readout,we identified six positive candidates from a library of 2572 compounds,most of which have been reported to inhibit the entry of SARs-Cov-2 into host cells.Our surface plasmon resonance(SPR)and molecular docking analyses revealed the possible mechanisms via which these compounds interfere with the interaction between RBD and ACE2.Hence,our results indicate that CEBIT is highly versatile for identifying drugs against SARS-Cov-2 entry,and targeting Cov-2 entry by small molecule drugs is a viable therapeutic option to treat CovID-19 in addition to commonly used monoclonal antibodies.

关键词： High-throughput screening SARS-CoV-2 ACE2 Spike protein Protein-protein interaction

Understanding the phase separation characteristics of nucleocapsid protein provides a new therapeutic opportunity against SARS-CoV-2

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Protein & Cell 2021年第9期12卷 734-740页

作者： Dan Zhao weifan xu Xiaofan Zhang Xiaoting Wang Yiyue Ge Enming Yuan Yuanpeng Xiong Shenyang Wu Shuya Li Nian Wu Tingzhong Tian Xiaolong Feng Hantao Shu Peng Lang Jingxin Li Fengcai Zhu Xiaokun Shen Haitao Li Pilong Li Jianyang Zeng Institute for Interdisciplinary Information Sciences Tsinghua UniversityBeijing 100084China Beijing Advanced Innovation Center for Structural Biology Frontier Research Center for Biological Structure School of Life SciencesTsinghua UniversityBeijing 100084China Winghua-Peking Center for Life Sciences Tsinghua UniversityBeijing 100084China Silexon Al Technology Co. LtdNanjing 210033China NHC Key Laboratory of Enteric Pathogenic Microbiology Jiangsu Provincial Center for Diseases Control and PreventionNanjing 210009China Bioinformatics Division BNRIST/Department of Computer Science and TechnologyTsinghua UniversityBeijing 100084China Protein Preparation and Identification Facility Technology Center for Protein ScienceTsinghua UniversityBeijing 100084China Institute of Pathology Tongji HospitalTongji Medical CollegeHuazhong University of Science and TechnologyWuhan 430074China Center for Global Health Nanjing Medical UniversityNanjing 210009China Convalife(Shanghai)Co. LtdShanghai 201203China Ministry of Education Key Laboratory of Protein Sciences Beijing Advaneed Innovation Center for Structural BiologyBeijing Frontier Research Center for Biological StructureDepartment of Basic Medical SciencesSchool of MedicineTsinghua UniversityBeijing 100084China

Dear Editor To date,tens of millions of people have been infected with severe acute respiratory syndrome coronavirus 2(SARS-CoV-2),causing the outbreak of the respiratory disease named the coronavirus disease 2019(COVID-19).As a newly emerged member of the coronavirus family,SARS-CoV-2 is an enveloped positive-strand RNA virus,which has probably the largest genome(approximately 30 kb)among all RNA viruses.The nucleocapsid(N)protein of SARS-CoV-2 is mainly responsible for recognizing and wrapping viral RNA into helically symmetric structures(Malik,2020).

关键词： respiratory acute therapeutic

巴戟天丸组方对Aβ损伤成骨细胞的作用及基于网络药理学的机制研究

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药学实践与服务 2024年第7期42卷 285-290,296页

作者：姜涛徐卫凡蒋益萍夏天爽辛海量海军军医大学药学系生药学教研室上海200433 福建中医药大学药学院福建福州350122

目的探讨巴戟天丸组方对Aβ损伤成骨细胞的骨形成作用及其机制。方法以新生24 h Wistar大鼠所分离的成骨细胞为研究对象,用Aβ1-42寡聚体对成骨细胞进行损伤,并用巴戟天丸组方水提物进行药物干预。分别采用MTT法、碱性磷酸酶(ALP)活... 详细信息

目的探讨巴戟天丸组方对Aβ损伤成骨细胞的骨形成作用及其机制。方法以新生24 h Wistar大鼠所分离的成骨细胞为研究对象,用Aβ1-42寡聚体对成骨细胞进行损伤,并用巴戟天丸组方水提物进行药物干预。分别采用MTT法、碱性磷酸酶(ALP)活性检测、过氧化氢酶(CAT)活性检测、超氧化物歧化酶(SOD)活性检测、谷胱甘肽(GSH)活性检测以及丙二醛(MDA)活性检测。采用蛋白质印迹法检测骨形成相关蛋白骨形态发生蛋白2(BMP2)、成骨特异性转录因子(RUNX-2)、骨保护蛋白(OPG)的表达水平;明确巴戟天丸组方对Aβ损伤成骨细胞的作用后,采用网络药理学方法对潜在的作用机制进行预测。结果巴戟天丸组方可显著促进Aβ损伤成骨细胞的增殖,提高ALP、SOD、GSH活性,抑制MDA活性,并促进骨形成相关蛋白BMP2、RUNX-2、OPG的表达。网络药理学分析显示,巴戟天丸组方发挥改善Aβ损伤成骨细胞的作用主要与AGE-RAGE信号通路、PI3K-Akt信号通路、MAPK信号通路以及神经活性配体与受体的相互作用通路等有关。结论明确巴戟天丸组方具有改善Aβ损伤成骨细胞的作用,并通过网络药理学方法探究其相关作用通路,为传统方剂巴戟天丸抗骨质疏松的临床应用提供借鉴。

关键词：成骨细胞巴戟天丸 Aβ沉积网络药理学

Riverine sulfate sources and behaviors in arid environment,Northwest China:Constraints from sulfur and oxygen isotopes

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Journal of Environmental Sciences 2024年第3期137卷 716-731页

作者： Yifu xu Wenjing Liu Bing xu Zhifang xu Key Laboratory of Cenozoic Geology and Environment Institute of Geology and GeophysicsChinese Academy of SciencesBeijing 100029China Innovation Academy for Earth Science Chinese Academy of SciencesBeijing 100029China University of Chinese Academy of Sciences Beijing 100049China

The fate of riverine sulfate ion (SO_(4)^(2-)) and its environmental effects in arid environment are difficult to evaluate due to its complicated sources and strongly coupled behaviors with water cycle which is significantly modified by humans.To understand the sulfur cycle in aquatic systems in arid environment,the chemical and sulfur and oxygen isotopic compositions (δ^(34)S_(SO4)and δ^(18)O_(SO4)) of major rivers around the Badain Jaran Desert,northwestern China,were investigated.These rivers had averaged SO_(4)^(2-)content at 1336μmol/L,over 10times higher than the global average.The δ^(34)S_(SO4)and δ^(18)O_(SO4)values ranged from-5.3‰to+11.8‰and+1.6‰to+12.8‰,respectively.The end-member analysis and the inverse model showed that riverine sulfate was mainly derived from evaporites dissolution (0-87%),sulfide oxidation (13%-100%) and precipitation (0-33%),indicating heterogeneity in sulfur sources and behaviors along the river drainage with the lithology variations and climate gradients.Multiple isotopic tools combining with hydro-chemistry compositions could be applied to reveal sulfur cycle in arid environment.Based on the calculation,sulfide oxidation plays the primary role in the headwater and upstream in the Qilian-Mountains area,where sulfide is widely exposed.While the proportion of evaporites dissolution contributing to riverine sulfate is much higher in downstream in a drier environment.Besides,less precipitation and higher temperature can lead to more intensive evaporation,affecting the process of sulfide oxidation and enhancing the rates of evaporites dissolution and sulfate precipitation in the basin.

关键词： Sulfur and oxygen isotopes Source apportionment Inverse model Arid environment Inland rivers Northwestern China

Biohythane production from two-stage anaerobic digestion of food waste:A review

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Journal of Environmental Sciences 2024年第5期139卷 334-349页

作者： Xiaona An Ying xu Xiaohu Dai State Key Laboratory of Pollution Control and Resource Reuse School of Environmental Science and EngineeringTongji UniversityShanghai 200092China Shanghai Institute of Pollution Control and Ecological Security Shanghai 200092China

The biotransformation of food waste(FW)to bioenergy has attracted considerable research attention as a means to address the energy crisis and waste disposal problems.To this end,a promising technique is two-stage anaerobic digestion(TSAD),in which the FW is transformed to biohythane,a gaseous mixture of biomethane and biohydrogen.This review summarises the main characteristics of FW and describes the basic principle of TSAD.Moreover,the factors influencing the TSAD performance are identified,and an overview of the research status;economic aspects;and strategies such as pre-treatment,co-digestion,and regulation of microbial consortia to increase the biohythane yield from TSAD is provided.Additionally,the challenges and future considerations associated with the treatment of FW by TSAD are highlighted.This paper can provide valuable reference for the improvement and widespread implementation of TSAD-based FW treatment.

关键词： Two-stage anaerobic digestion(TSAD) Food waste(FW) Methane production Hydrogen production

Identification of high oxygen-consuming substances in stormwater drainage systems illicitly connected with sewage system

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Journal of Environmental Sciences 2024年第4期138卷 132-140页

作者： Chen xu Zuxin xu Wenhai Chu Shanshan Wu Rong Xiao Lei Su State Key Laboratory of Pollution Control and Resource Reuse College of Environmental Science and EngineeringTongji UniversityShanghai 200092China Ministry of Education Key Laboratory of Yangtze River Water Environment Tongji UniversityShanghai 200092China Guangzhou Resource Environmental Protection Technology Co. Ltd.Guangzhou 510030China

The dissolved oxygen content in water is an important indicator for assessing the quality of the water environment,and maintaining a certain amount of dissolved oxygen is essential for the healthy development of the ecological environment.When a water body is anoxic,the activity of anaerobic microorganisms increases and organic matter is decomposed to produce a large number of blackening and odorizing substances,resulting in black and odorous water bodies,which is a very common and typical phenomenon in China.Presently,there is still a relatively universal occurrence of illicitly connected stormwater and sewage pipes in the urban drainage pipe network in China,which makes oxygen-consuming substances be directly discharged into rivers through stormwater pipes and consume the dissolved oxygen in the water bodies,resulting in an oxygen deficiency of the water.This induces seasonal or year-round black and stink phenomena in urban rivers.Hence,identifying high oxygen-consuming substances,which lays the foundation for the subsequent removal of oxygen-consuming substances,is essential.Through a series of comparisons of water quality indicators and analysis of organic characteristics,it was found that the oxygen consumption capacity of domestic sewage was higher than that of industrial wastewater in the selected area of this study,and the oxygen-consuming substances of domestic sewage were small molecular amino acids.By comparing 20 conventional free amino acids,it was found that seven of them consumed oxygen easily,and compared with chemical oxygen consumption,biological oxygen consumption was in a leading position.

关键词： Urban drainage system Oxygen-consuming substances Domestic sewage Amino acid

Aldehyde oxidase mediated enantioselective metabolic health risk of dinotefuran

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Science China Chemistry 2024年第6期67卷 2079-2091页

作者： Liwei xu Xinxin xu Hua Kuang Chuanlai xu Xiaoling Wu State Key Laboratory of Food Science and Resources Jiangnan UniversityWuxi214122China International Joint Research Laboratory for Biointerface and Biodetection and School of Food Science and Technology Jiangnan UniversityWuxi214122China Collaborative Innovation center of Food Safety and Quality Control in Jiangsu Province Jiangnan UniversityWuxi214122China

Chiral pollutants often pose significant differential environmental health risks.In this study,the biotransformation of chiral dinotefuran(DIN)and its enantioselective metabolic toxicity mechanisms have been systemically investigated.Firstly,reversedphase chromatography-high resolution mass spectrometry was developed to quantify the content of DIN R/S chiral enantiomer with pg level sensitivity,revealing a lower elimination rate constant(K_(e))of S-DIN(0.730 h^(-1))than R-DIN(0.746 h^(-1)).Secondly,the interaction mechanism between DIN metabolism and important endogenous bioactive molecules,such as aldehyde oxidase(AOX)and neurotransmitters,was revealed.The DIN nitro-group was converted into a guanidine group by the reducing site of nearby flavin adenine dinucleotide(FAD)in AOX with the preferred higher affinity of S-configuration.Meanwhile,the endogenous tryptophan(Trp)aldehyde metabolic intermediate,5-hydroxyindoleacetaldehyde(5-HIAL),provides a persistent electron donor for DIN reduction via the oxidation-catalyzed site in AOX,resulting in remarkable up-regulation of monoamine neurotransmitters such as serotonin and dopamine.Thirdly,the higher level of neurotransmitters further mediated dysregulation of oxylipin homeostasis via the serotonergic pathway,where S-DIN exhibited more pronounced liver lipid damage and environmental health risk with the accumulated lipid biomarkers,oxidized triglyceride(OxTG)and oxidized sphingomyelin(OxSM).This study elucidates the AOX-mediated enantioselectivity metabolic pathway of DIN,providing a new analytical method for chiral pollutants and paves the way for their health risk assessments.

关键词： neonicotinoid dinotefuran enantiomer aldehyde oxidase metabolomics health risk

Mapping super-resolution image quality

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Light(Science & Applications) 2024年第2期13卷 178-180页

作者： Megan A.Steves Ke xu Department of Chemistry University of CaliforniaBerkeleyCA94720USA

The local quality of super-resolution microscopy images can be assessed and mapped by rolling Fourier ring correlation,even when image quality varies within a single image.

关键词： image resolution Mapping

Production Cross-section of ^236Th in Interaction of ^238U with 60 MeV/u ^18O Ions

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近代物理研究所和兰州重离子加速器实验室年报：英文版 2007年第1期 48-49页

作者： Yang weifan Yuan Shuanggui xu Yanbing Ding Huajie