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Exploring bifunctional molecules for anti-SARS-CoV-2 and anti-inflammatory activity through structure-based virtual screening, SAR investigation, and biological evaluation

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INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 2025年 287卷 138529页

作者： Lu, Jiani he, Yingying Li, Yaqi Chen, Xixiang Li, Hongtao Chen, xuwen Xu, Jianrong Chen, Hongzhuan Wang, Ying he, Xiao Liu, Shunying Chen, Lili Shanghai Univ Tradit Chinese Med Longhua Hosp Inst Interdisciplinary Integrat Med Res Shanghai Frontiers Sci Ctr TCM Chem Biol Shanghai 201203 Peoples R China East China Normal Univ Shanghai Engn Res Ctr Mol Therapeut & New Drug Dev Sch Chem & Mol Engn Shanghai 200062 Peoples R China Hunan Normal Univ Coll Life Sci Natl & Local Joint Engn Lab Anim Peptide Drug Dev Changsha 410081 Peoples R China Hunan Normal Univ Inst Interdisciplinary Studies Changsha 410081 Peoples R China Hunan Normal Univ Furong Lab Peptide& Small Mol Drug R&D Plateform Changsha 410081 Hunan Peoples R China DP Technol Beijing 100080 Peoples R China Shanghai Univ Tradit Chinese Med Inst Interdisciplinary Integrat Med Res Acad Integrat Med Shanghai Frontiers Sci Ctr TCM Chem Biol Shanghai 201203 Peoples R China Shanghai Univ Tradit Chinese Med Shanghai Inst Infect Dis & Biosecur Inst Interdisciplinary Integrat Med Res Res Ctr Tradit Chinese MedShanghai Frontiers Sci Shanghai 201203 Peoples R China East China Normal Univ Shanghai Engn Res Ctr Mol Therapeut & New Drug Dev Shanghai Frontiers Sci Ctr Mol Intelligent Synth Sch Chem & Mol Engn Shanghai 200062 Peoples R China NYU Shanghai NYU East China Normal Univ Ctr Computat Chem Shanghai 200062 Peoples R China

As new variants of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) continue to emerge, they raise increasing concerns about the efficacy of neutralizing antibodies and vaccines. This situation underscores the urgent need for specific drugs against the coronavirus disease 2019 (COVID-19). Given that COVID-19 is particularly associated with substantial inflammation, the development of novel, effective antiviral and antiinflammatory agents represents a promising research direction. In this study, we virtually screened a library consisting of 2900 anti-inflammatory small molecules for their inhibitory effects on the 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 and selected 23 promising candidates for further testing using a fluorescence resonance energy transfer (FRET) assay. The results indicated that Gnetol had the most potent inhibitory effect against SARS-CoV-2 3CLpro. Further structural modifications led to the identification of compounds 38 and 39, which displayed superior inhibitory activity. Compound 39 showed good selectivity for host proteases. Subsequently, Gnetol and its structural analogs, which demonstrated SARS-CoV-2 3CLpro inhibitory activity, were tested for their anti-inflammatory effects. Among these, Piceatannol and compound 39 exhibited enhanced antiinflammatory effects, with compound 39 alone showing the most potent antiviral and anti-inflammatory activity. Thus, our study has explored a new research strategy for discovering antiviral and anti-inflammatory bifunctional molecules. The discovery of Gnetol and its structural analogs has provided new lead candidates for the development of COVID-19 therapeutics.

关键词： COVID-19 Virtual screening Anti-inflammation Bifunctional molecule

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典型电脱盐废水预处理技术及其应用

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化工环保 2020年第1期40卷 1-6页

作者：夏瑜何绪文徐恒王浩吴姁栾金义中国矿业大学(北京)化学与环境工程学院北京100083 中国石化北京化工研究院北京100013

针对原油电脱盐废水处理形势日益严峻的问题,介绍了电脱盐废水预处理技术的研究及应用进展,分析了电脱盐废水预处理技术的原理、特点及应用效果,总结了影响电脱盐废水特点的主要因素,指出改进原油开采技术、提高电脱盐装置的运行和管理... 详细信息

针对原油电脱盐废水处理形势日益严峻的问题,介绍了电脱盐废水预处理技术的研究及应用进展,分析了电脱盐废水预处理技术的原理、特点及应用效果,总结了影响电脱盐废水特点的主要因素,指出改进原油开采技术、提高电脱盐装置的运行和管理水平可从源头上改善电脱盐废水水质,进一步开发和应用先进技术对控制电脱盐废水污染具有积极意义。

关键词：石油炼制电脱盐废水预处理重力分离化学破乳旋流分离超声波破乳

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Extracellular Vesicles Separation and Biomedical Application Based on Affinity Recognition and Antifouling Coating Bifunctional Microsphere

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ANALYTICAL CheMISTRY 2025年第8期97卷 4542-4548页

作者： he, Yuxing Kang, Jia Yang, xuwen Deng, Nan Hui, Lingyun Yu, Yunxuan Bian, Yangyang Tao, Fufang Duan, Xinrui Zhang, Jing Shaanxi Normal Univ Sch Chem & Chem Engn Key Lab Analyt Chem Life Sci Shaanxi Prov Xian 710119 Shaanxi Peoples R China Xi An Jiao Tong Univ Instrumental Anal Ctr Xian 710049 Shaanxi Peoples R China Xi An Jiao Tong Univ Affiliated Hosp 1 Xian 710061 Shaanxi Peoples R China Northwest Univ Coll Life Sci Key Lab Resource Biol & Modern Biotechnol Western Xian 710069 Shaanxi Peoples R China Shaanxi Prov Drug Tech Evaluat Ctr Xian 710065 Shaanxi Peoples R China

Extracellular vesicles (EVs) are crucial mediators in various physiological and pathological processes, facilitating intercellular communication and offering potential as diagnostic disease markers. However, existing EVs separation methods have limitations that hinder their clinical application. In this study, we present a novel approach using bifunctional silica microspheres (SiO2-PTB-PS) for the specific, nondestructive isolation of EVs from complex biological media. The isolated EVs were subsequently used for direct cancer detection in clinical samples. The SiO2-PTB-PS microspheres, functionalized with a phosphatidylserine (PS) recognition peptide (PSpep), specifically bound to PS on the EVs surface. Additionally, an anti-adhesion coating on the silica microspheres minimized protein contamination, enhancing purity. This affinity-based recognition and antifouling strategy ensured high-purity EVs separation. Furthermore, we developed a detection system combining SiO2-PTB-PS microspheres with surface-enhanced Raman scattering (SERS) nanoprobes to identify protein tyrosine kinase 7 (PTK7) and epithelial cell adhesion (EpCAM) on the EVs membrane, achieving 80% precision in distinguishing cancer patients from healthy donors. The SiO2-PTB-PS microsphere system shows significant promise as a biotechnology tool, advancing the clinical application of EVs-based diagnostics.

关键词： Microspheres

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Enhancing CO2 hydrate sequestration through underlying methane hydrate production: A novel strategy for carbon storage

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ENERGY 2025年 326卷

作者： Li, Yuxuan Zhang, Zhaobin Zhang, Bo Chalaturnyk, Rick Li, Shouding he, Jianming Xie, Zhuoran Bian, Hang Li, Xiao Lu, Cheng Qin, xuwen Chinese Acad Sci Inst Geol & Geophys Key Lab Deep Petr Intelligent Explorat & Dev Beijing 100029 Peoples R China Univ Chinese Acad Sci Coll Earth & Planetary Sci Beijing 100049 Peoples R China Univ Alberta Donadeo Innovat Ctr Engn Dept Civil & Environm Engn Edmonton AB T6G 1H9 Canada China Geol Survey Minist Nat Resources Beijing 100037 Peoples R China

Seafloor CO2 sequestration in the form of gas hydrates offers expansive geological opportunities for carbon neutrality strategies. Guided by phase equilibrium conditions, this study employs a self-developed multi-physical simulator to investigate how methane hydrate production beneath a CO2 sequestration zone can facilitate carbon storage. A dual-horizontal-well model is constructed and validated based on field measurements. Through numerical simulations, the effects of methane hydrate production timing, CO2 injection rate, and injection depth on carbon sequestration over a 100,000-year timescale are examined. Two novel metrics-sequestration efficiency and safe distance-are introduced. Results indicate that extracting methane hydrates in the later stages of CO2 injection is optimal. Furthermore, an efficient sequestration window exists for both injection rate and depth. By exploring the relationship between sequestration efficiency and storage safety, this study provides a new perspective for implementing CO2 sequestration pathways.

关键词： CO 2 sequestration Methane hydrate production Multi-physical Sequestration efficiency Storage safety

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典型石化废水达标排放处理技术综合评估

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化工环保 2020年第3期40卷 329-335页

作者：徐恒栾金义魏尚珲夏瑜魏玉梅何绪文中国矿业大学(北京)化学与环境工程学院北京100083 中国石化北京化工研究院北京100013

构建了基于层次分析法(AHP)和标杆法(BM)的水污染控制技术混合评估模型,并以石化废水达标排放处理技术为例,确定了包含3项一级指标、8项二级指标和14项三级指标的评估指标体系和指标权重。以5种典型石化废水达标排放处理技术工艺为评估... 详细信息

构建了基于层次分析法(AHP)和标杆法(BM)的水污染控制技术混合评估模型,并以石化废水达标排放处理技术为例,确定了包含3项一级指标、8项二级指标和14项三级指标的评估指标体系和指标权重。以5种典型石化废水达标排放处理技术工艺为评估对象,获得技术、经济、环境单项评估指数和综合评估指数。评估结果表明,“隔油+气浮+A/O-PACT”和“隔油+气浮+MBBR+催化臭氧氧化+BAF”两种技术工艺综合指数较高。实际应用时,还应根据工程实际情况对指标权重进行调整,因地制宜地选择合适的废水达标排放处理技术工艺。

关键词：石化废水达标排放综合评估层次分析法标杆法

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Collaborative Morphological and Electrical Regulation of High-Mobility Conjugated Polymers via a Multifunctional Polymeric Additive

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MACROMOLECULES 2024年第22期57卷 10792-10801页

作者： Xu, Chenhui An, Chuanbin Gao, Mengyuan Zhang, xuwen he, Chunyong Dong, Weijia Wang, Tianzuo Liu, Yuqian Deng, Yunfeng Ye, Long Han, Yang Geng, Yanhou Tianjin Univ Sch Mat Sci & Engn Tianjin Key Lab Mol Optoelect Sci Key Lab Organ Integrated CircuitsMinist Educ Tianjin 300072 Peoples R China Trina Solar State Key Lab Photovolta Sci & Technol Changzhou 213031 Peoples R China Joint Sch Natl Univ Singapore & Tianjin Univ Fuzhou 350207 Peoples R China China Spallat Neutron Source CSNS Spallat Neutron Source Sci Ctr Dongguan 523803 Peoples R China

Morphological and electrical control over conjugated polymers has a great potential for the fabrication of high-performance organic thin-film transistors (OTFTs). herein, we employed a multifunctional polymeric additive, namely, PBTTT-b-HTPB, to optimize the molecular packing order of an isoindigo-based model polymer (IIDSiC8) and simultaneously regulate the minority carriers for boosted transport properties in OTFTs via facile solution processing. By detailed comparative study, we demonstrated that PBTTT-b-HTPB remarkably improved the crystallinity of IIDSiC8 by forming elongated fibers with higher molecular order in a thin film, which originated from the larger size ordered solution aggregates due to the presence of the insulating block. On the other hand, the p-type conjugated block of PBTTT worked as a hole trapping center, resulting in significantly increased electron density, reduced off-current, and optimal n-type performance. Benefiting from the collaborative morphological and electrical regulation, IIDSiC8/PBTTT-b-HTPB films displayed well-aligned ordered morphology and a high electron mobility up close to 7 cm2 V-1 s-1 together with an on/off ratio of 106 in bar-coated OTFTs. The high electron mobility is among the top performance values reported for isoindigo-based polymers. Our work has achieved simultaneous optimization of film microstructures and carrier transport characteristics of polymer semiconductors, providing opportunities for the production of OTFT devices with a superior performance.

关键词： Conjugated polymers

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环境水样中卤代甲基磺酸的高效液相色谱-串联质谱联用分析方法研究

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环境化学 2019年第2期38卷 274-280页

作者：刘凯史亚利蔡亚岐何绪文中国矿业大学(北京)化学与环境工程学院北京100083 中国科学院生态环境研究中心环境化学与生态毒理学国家重点实验室北京100085

利用高效液相色谱三重四极杆串联质谱(HPLC-MS/MS),建立了环境水样中卤代甲基磺酸的分析方法.通过对固相萃取、色谱柱、流动相和质谱条件的优化,确定了最佳萃取和分析条件.选用WAX固相萃取柱对卤代甲基磺酸进行富集,再依次用2 m L的5%... 详细信息

利用高效液相色谱三重四极杆串联质谱(HPLC-MS/MS),建立了环境水样中卤代甲基磺酸的分析方法.通过对固相萃取、色谱柱、流动相和质谱条件的优化,确定了最佳萃取和分析条件.选用WAX固相萃取柱对卤代甲基磺酸进行富集,再依次用2 m L的5%氨水甲醇溶液、2%甲酸甲醇溶液和20%二氯甲烷甲醇溶液(均为体积比)进行洗脱.选用Acclaim HILIC-10为色谱分离柱,以乙腈和100 mmol·L^(-1)甲酸铵水溶液为流动相,分离目标化合物,采用串联质谱负离子扫描和多反应监测模式进行检测.方法对5种卤代甲基磺酸(三氟甲基磺酸、一氯甲基磺酸、二氯甲基磺酸、三氯甲基磺酸和一溴甲基磺酸)的线性范围为0.05—50μg·L^(-1),线性相关系数r>0.99,各化合物的检出限(S/N=3)在0.005—0.039μg·L^(-1)之间.将建立的分析方法应用于实际样品中卤代甲基磺酸的测定,所得加标回收率在67.5%—95.4%之间,峰面积相对标准偏差(n=5)在8.5%—13.0%之间,可满足饮用水环境样品中痕量卤代甲基磺酸的分析.

关键词：卤代甲基磺酸 HPLC-MS/MS 固相萃取

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One-Pot Construction of β-Selective Quinolines with γ-Quaternary Carbon from Vinylquinolines with Active Ylides via Pd/Sc/Bronsted Acid Co-Catalysis

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ACS CATALYSIS 2023年第10期13卷 6509-6517页

作者： Song, Longlong Xiong, Lulu Ni, Dan Chen, Weixiong Ji, Jian Xue, Jian Chen, xuwen Wu, Xiang he, Xiao Liu, Shunying East China Normal Univ Shanghai Engn Res Ctr Mol Therapeut & New Drug Dev Sch Chem & Mol Engn Shanghai 200062 Peoples R China New York Univ Shanghai New York Univ East China Normal Univ Ctr Computat Shanghai 200062 Peoples R China

Vinyl-substituted N-heterocycles, as more challenginginert olefinswith more stable reactivity, have brought about widespread attentionin the reaction of aza-Michael addition or reduction coupling ***, we report a [Pd-(eta(3)-C3H5)-Cl](2)/Sc-(OTf)(3)-catalyzed catalytic processaccelerated by Bronsted acids with a beta-selective aza-Michaeladdition to yield a gamma-quaternary carbon from vinyl-substitutedquinolines, diazos, and anilines/alcohols in one pot. The generationof anhydride analogues from Bronsted acid and the counter anion(OTf-) of Lewis acid promotes the activation ofthe corresponding Lewis acid and the nearly quantitative *** pi-cation and coordination interactions play pivotal rolesin the activation of the vinyl-quinoline substrates by the activatedLewis acid Sc-(OTf)(3). The control mechanistic evidence andDFT calculations presented a Pd/Sc/Bronsted acid co-catalyzedaddition mechanism. The triple co-catalytic system provides a strategyfor the activation of vinyl-quinolines with a linear selectivity containing gamma-quaternary carbon, and the developed method shows a broadsubstrate scope varying from alkyl/aryl alcohols and amines whichprovides a general and rapid strategy for the quinoline-based diverselibrary construction.

关键词： Pd Sc co-catalysis one-pot reaction vinylquinolines active ylide quaternary carbon

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Numerical and experimental investigation of the residual stress distribution of internal thread cold extrusion and tap wear

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STRAIN 2024年第1期60卷 e12459-e12459页

作者： Wan, Nian he, Qiang Jing, xuwen Jiang, Yonggang Zhou, Honggen Jiangsu Univ Sci & Technol Sch Mech Engn Zhenjiang Peoples R China Cssc Huangpu Wenchong Ship Bldg Co Ltd Guangzhou Peoples R China Jiangsu Univ Sci & Technol Sch Mech Engn Zhenjiang 212000 Peoples R China

In order to improve the thread-forming quality of diesel engine piston connecting rod, the internal thread cold extrusion process was adopted for the through-hole structure of 42CrMo4 high-strength steel. The influence of different structural parameters of the tap on the residual stress distribution of the cold extrusion internal threads and self-wear were discussed with the help of three-dimensional elastic-plastic finite element model. The wear of tap was observed by an electron microscope, coordinated with the residual stress distribution of thread was measured by X-ray diffraction to explore the relationship between residual stress distribution of the cold extrusion internal thread, tool wear and tap structure. The optimal combination of tap structure parameters of residual stress and tool wear was obtained through grey relation method. The residual compressive stress and the depth of stress layer near the thread surface increased and the wear condition of the extrusion tap was improved when the tap with optimised structural parameters was used for processing, while maintaining the original thread connection strength. The results show that the internal thread with better-forming quality can be obtained by using the optimised extrusion tap, while the service life of the tap was prolonged.

关键词： cold extrusion internal thread high-strength steel residual stress structural parameter tool wear

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Review of Remaining Useful Life for Lithium-Ion Batteries 2

Review of Remaining Useful Life for Lithium-Ion Batteries

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2nd Asia Power and Electrical Technology Conference, APET 2023

作者： Hao, Zhi he, Yadong Chen, Jun Luo, Shaowen Zhou, xuwen Duo, Wenbo Dingxi Power Supply Company State Grid Gansu Electric Power Company Dingxi China School of New Energy and Power Engineering Lanzhou Jiaotong University Lanzhou China

ISBN: (纸本)9798350359428

In recent years, with the swift progression of electric vehicles, new energy storage, intelligent robots and other fields, lithium-ion batteries have been widely used to meet the needs of high energy density, high output voltage and wide operating range of the battery. Typically, lithium-ion batteries operate under complex conditions and are accompanied by physical and chemical changes within them. These factors lead to irreversible physical and chemical changes in lithium-ion batteries, and their potential pitfalls can lead to abnormal system operation and even catastrophic events in electrical systems. Therefore, accurate RUL prediction can effectively indicate the health condition of Li-ion battery, and at the same time can ensure the reliability and safety of the system, which is important for the safe operation of the whole Li-ion battery system, and its remaining life assessment has become a research hotspot in the related fields of electrochemistry, intelligent detection and reliability, and has a good development prospect. Therefore, this paper analyzes the common methods and application status of remaining life prediction of lithium-ion batteries, brings together the prediction methods based on model-based methods, data-driven methods and fusion-based methods, and analyzes the advantages and disadvantages of each method to provide reference for relevant technical personnel. © 2023 IEEE.

关键词： Lithium-ion batteries

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