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Accelerating Factor Xa inhibitor discovery with a de novo drug design pipeline

Chinese Journal of Chemical Engineering 2024年第8期72卷 85-94页

作者： Yujing Zhao Qilei liu jian Du Qingwei meng Liang Sun Lei Zhang State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringInstitute of Chemical Process Systems EngineeringSchool of Chemical EngineeringDalian University of TechnologyDalian 116024China Ningbo Institute of Dalian University of Technology Ningbo 315016China Shenzhen Shuli Tech Co. LtdShenzhen 518126China Department of Physics City University of Hong KongTat Chee AvenueKowloonHong Kong SARChina

Small-molecule drugs are essential for maintaining human health. The objective of this study is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An optimization-based de novo drug design framework, Drug CAMD, that integrates a deep learning model with a mixed-integer nonlinear programming model is used for designing drug candidates. Within this framework, a virtual chemical library is specifically tailored to inhibit Factor Xa. To further filter and narrow down the lead compounds from the designed compounds, comprehensive approaches involving molecular docking,binding pose metadynamics(BPMD), binding free energy calculations, and enzyme activity inhibition analysis are utilized. To maximize efficiency in terms of time and resources, molecules for in vitro activity testing are initially selected from commercially available portions of customized virtual chemical libraries. In vitro studies assessing inhibitor activities have confirmed that the compound EN300-331859shows potential Factor Xa inhibition, with an IC_(50)value of 34.57 μmol·L^(-1). Through in silico molecular docking and BPMD, the most plausible binding pose for the EN300-331859-Factor Xa complex are identified. The estimated binding free energy values correlate well with the results obtained from biological assays. Consequently, EN300-331859 is identified as a novel and effective sub-micromolar inhibitor of Factor Xa.

关键词： Chemical product design Mathematical programming method Deep learning Binding affinity Factor Xa inhibitor

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Synergistic Effects of Carbon Nanotube(CNT)and Reduced Graphene Oxide(RGO)on Mechanical and Thermal Properties of ZK61 Alloy

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Acta Metallurgica Sinica(English Letters) 2024年第3期37卷 577-585页

作者： Fanjing meng Wenbo Du Ning Ding jian Sun Xian Du Ke liu Shubo Li College of Materials Science and Engineering Faculty of Materials and ManufacturingBeijing University of TechnologyBeijing 100124China

The hybrid of carbon nanotube(CNT)and reduced graphene oxide(RGO)reinforced ZK61 composite was fabricated by a hot extrusion *** with the raw ZK61 alloy and single-reinforced composites,the hybrid-reinforced by RGO+CNT complex exhibited significant enhancements both in mechanical and thermal *** adjusting the proportion of RGO and CNT in ZK61 alloy,the obtained optimum ZK61/(0.06 wt%RGO+0.54 wt%CNT)composite exhibited increase of 25.4%in yield strength,26.5%in ultimate tensile strength,104%in failure strain and 30.4%in thermal conductivity,respectively,in comparison with ZK61 *** superior properties of the nano-hybrid composite are attributed to the synergetic effects of RGO and CNT,leading to a uniform dispersion and integrated structure as well as the enhanced interfacial bonding with *** strengthening ability of RGO and CNT was calculated to quantify their individual contribution to the improvement in mechanical and thermal properties of the ZK61 matrix *** RGO+CNT hybrids provide a promising way to develop Mg matrix composites with impressive performances.

关键词： Mg matrix composite Carbon nanotube Reduced graphene oxide Mechanical performance Thermal conductivity

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Ischemia-reperfusion injury:molecular mechanisms and therapeutic targets

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Signal Transduction and Targeted Therapy 2024年第2期9卷 558-596页

作者： meng Zhang Qian liu Hui meng Hongxia Duan Xin liu jian Wu Fei Gao Shijun Wang Rubin Tan Jinxiang Yuan The Collaborative Innovation Center Jining Medical UniversityJiningShandong 272067China Clinical Medical College Jining Medical UniversityJiningShandong 272067China Second Clinical Medical College Jining Medical UniversityJiningShandong 272067China Shanghai Institute of Cardiovascular Diseases Zhongshan Hospital and Institutes of Biomedical SciencesFudan UniversityShanghaiChina Institute of Zoology Chinese Academy of SciencesBeijingChina Department of Physiology Basic medical schoolXuzhou Medical UniversityXuzhou 221004China

Ischemia-reperfusion(I/R)injury paradoxically occurs during reperfusion following ischemia,exacerbating the initial tissue *** limited understanding of the intricate mechanisms underlying I/R injury hinders the development of effective therapeutic *** Wnt signaling pathway exhibits extensive crosstalk with various other pathways,forming a network system of signaling pathways involved in I/R *** review article elucidates the underlying mechanisms involved in Wnt signaling,as well as the complex interplay between Wnt and other pathways,including Notch,phosphatidylinositol 3-kinase/protein kinase B,transforming growth factor-β,nuclear factor kappa,bone morphogenetic protein,N-methyl-D-aspartic acid receptor-Ca2+-Activin A,Hippo-Yes-associated protein,toll-like receptor 4/toll-interleukine-1 receptor domain-containing adapter-inducing interferon-β,and hepatocyte growth factor/mesenchymal-epithelial transition *** particular,we delve into their respective contributions to key pathological processes,including apoptosis,the inflammatory response,oxidative stress,extracellular matrix remodeling,angiogenesis,cell hypertrophy,fibrosis,ferroptosis,neurogenesis,and blood-brain barrier damage during I/R *** comprehensive analysis of the mechanisms involved in Wnt signaling during I/R reveals that activation of the canonical Wnt pathway promotes organ recovery,while activation of the non-canonical Wnt pathways exacerbates ***,we explore novel therapeutic approaches based on these mechanistic findings,incorporating evidence from animal experiments,current standards,and clinical *** objective of this review is to provide deeper insights into the roles of Wnt and its crosstalk signaling pathways in I/R-mediated processes and organ dysfunction,to facilitate the development of innovative therapeutic agents for I/R injury.

关键词： therapeutic reperfusion damage

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Boosting zinc anode durability through synergistic inner Helmholtz plane and interfacial electric field regulation

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Science Bulletin 2024年第13期69卷 2025-2029页

作者： Hao Tan Chao meng Tong Sun Xing-Long Wu Hong liu jian-Jun Wang State Key Laboratory of Crystal Materials Shandong UniversityJinan 250100China College of Chemistry and Chemical Engineering Qingdao UniversityQingdao 266071China MOE Key Laboratory for UV Light-Emitting Materials and Technology Department of PhysicsNortheast Normal UniversityChangchun 130024China Jinan Institute of Quantum Technology Jinan BranchHefei National LaboratoryJinan 250101China Shenzhen Research Institute Shandong UniversityShenzhen 518057China

As the need for energy storage devices escalates,aqueous zincion batteries(ZIBs)have risen as a promising alternative to the widely used Li-ion batteries,offering intrinsic safety,environmental compatibility,and cost advantages,positioning them as attractive energy storage systems for the future[1,2].However,challenges such as dendrite growth on Zn anodes,stemming from uneven electric fields on the surface and active water side reactions,compromise cycling stability and lifespan,posing significant hurdles for the practical application of ZIBs[3,4].To mitigate these issues,strategies like electrolyte optimization,artificial solid electrolyte interphase(SEI)layers,and current collector modifications have been proposed[5,6].Nevertheless,most long-cycle experiments are conducted at low current densities and deposition capacities,with high current density and capacity operations typically lasting less than 1000 h[7].

关键词： electrolyte durability offering

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Barley Protein LFBEP-C1 from Lactiplantibacillus plantarum dy-1 Fermented Barley Extracts by Inhibiting Lipid Accumulation in a Caenorhabditis elegans Model

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Biomedical and Environmental Sciences 2024年第4期37卷 377-386页

作者： ZHANG Jia Yan liu meng Ting liu Yu Hao DENG Huan BAI Juan XIE jian Hua XIAO Xiang School of Food and Biological Engineering Jiangsu UniversityZhenjiang 212013JiangsuChina State Key Laboratory of Food Science and Technology Nanchang UniversityNanchang 330047JiangxiChina

Objective This study aimed to investigate the lipid-lowering activity of LFBEP-C1 in high glucose-fed Caenorhabditis elegans(***).Methods In this study,the fermented barley protein LFBEP-C1 was prepared and tested for its potential anti-obesity effects on *** worms were fed Escherichia coli OP50(*** OP50),glucose,and different concentrations of *** size,lifespan,movement,triglyceride content,and gene expression were *** results were analyzed using ANOVA and Tukey's multiple comparison *** Compared with the model group,the head-swing frequency of *** in the group of LFBEP-C1 at 20μg/mL increased by 33.88%,and the body-bending frequency increased by 27.09%.This indicated that LFBEP-C1 improved the locomotive ability of *** average lifespan of *** reached 13.55 days,and the body length and width of the *** decreased after LFBEP-C1 ***,LFBEP-C1 reduced the content of lipid accumulation and triglyceride *** expression levels of sbp-1,daf-2,and mdt-15 significantly decreased,while those of daf-16,tph-1,mod-1,and ser-4 significantly increased after LFBEP-C1 *** in these genes explain the signaling pathways that regulate lipid *** LFBEP-C1 significantly reduced lipid deposition in *** fed a high-glucose diet and alleviated the adverse effects of a high-glucose diet on the development,lifespan,and exercise behavior of *** addition,LFBEP-C1 regulated lipid metabolism mainly by mediating the expression of genes in the sterol regulatory element-binding protein,insulin,and 5-hydroxytryptamine signaling pathways.

关键词： LFBEP-C1 Fermentation Protein Caenorhabditis elegans Lipid accumulation Signaling pathway

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The number of births in China in 2015： policy meets superstition

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Science Bulletin 2018年第19期63卷 1235-1237页

作者： Hong-Tian Li Susan Hellerstein Chuyun Kang Leonardo Trasande Yanqiu Gao Yali Zhang Shusheng Luo Yu-Bo Zhou Jie Qiao Jan Blustein jian-meng liu Institute of Reproductive and Child Health. National Health Commission Key Laboratory of Reproductive Health Peking University Health Science Center Beijing 100191 China Office for National Maternal and Child Health Statistics of China. School of Public Health Peking University Health Science Center Beijing 100191 China Department of Epidemiology and Biostatistics School of Public Health Peking University Health Science Center Beijing 100191 China Department of Obstetrics and Gynecology Brigham and Women's Hospital Harvard Medical School Boston MA 02115 USA Department of Child Adolescent and Women's Health School of Public Health Peking University Health Science Center Beijing 100191 China Departments of Pediatrics and Environmental Medicine NYU School of Medicine NY 100016 USA Department of Population Health NYU School of Medicine NY 100016 USA NYU Wagner School of Public Service NY 100012 USA Department of Obstetrics and Gynecology Center for Reproductive Medicine Peking University Third Hospital. Beijing 100191 China Key Laboratory of Assisted Reproduction Ministry of Education Beijing 100191 China Reproductive Health Research Center of Peking University Health Science Center Belting 100191 China

Fertility in China was long constrained by the One-Child policy enacted in 1978. Over time the policy was progressively relaxed,first in rural areas and then for couples who both had no siblings.A Selective Two-Child policy which started in January-June 2014allowed a second child for couples for whom one spouse was an only child. Now with the Universal Two-Child policy, as of

关键词：中国迷信独生子女孩子

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Automated,economical,and environmentally-friendly asphalt mix design based on machine learning and multi-objective grey wolf optimization

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Journal of Traffic and Transportation Engineering(English Edition) 2024年第3期11卷 381-405页

作者： jian liu Fangyu liu Linbing Wang Department of Civil and Environmental Engineering Virginia Polytechnic Institute and State UniversityBlacksburgVA 24061USA School of Environmental CivilAgricultural and Mechanical EngineeringUniversity of GeorgiaAthensGA 30602USA Illinois Center for Transportation Department of Civil and Environmental EngineeringUniversity of Illinois Urbana-ChampaignUrbanaIL 61801USA

The increasing impact of the greenhouse effect on ecosystems is prompting transportation agencies to seek methods for reducing CO_(2)emissions during pavement construction and ***,the laboratory mix design process,which involves selecting aggregate gradation and binder content,is time-consuming and *** accelerate the traditional mix design procedure,this study presented a mix design procedure that can automatically determine gradation and binder content based on machine learning(ML)and a meta-heuristic ***,ML approaches were employed to model the relationship between volumetric properties(mixture bulk specific gravity(Gmb)and air void(VV))and both mixture component properties and mixture proportion,based on a dataset collected from literature with 660 mixture *** with the prediction of ML models and the modified multi-objective grey wolf optimization(MOGWO)algorithm,an automatic asphalt mix design was proposed to pursue three goals,including VV,cost,and CO_(2)*** results indicated that least squares support vector regression(LSSVR)and e Xtreme gradient boosting(XGBoost)achieved the highest prediction accuracies(correlation coefficient:0.92 for VV and 0.96 for Gmb).The MOGWO algorithm successfully found the 26 optimal mix designs for the case of VV *** ***_(2)*** to the traditional laboratory design,the optimal mixture with VV of4%achieves a cost saving of 2.46%and a reduction of 4.03%in carbon *** volumetric properties of the mixtures output by the approach also align closely with values measured in a laboratory.

关键词： Asphalt mix design Machine learning MOGWO CO_(2)emission Volumetric properties

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An Industrial Intrusion Detection Method Based on Hybrid Convolutional Neural Networks with Improved TCN

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Computers, Materials & Continua 2024年第1期78卷 411-433页

作者： Zhihua liu Shengquan liu jian Zhang College of Computer Science and Technology Xinjiang UniversityXinjiang Uygur Autonomous RegoinUrumqi830000China

Network intrusion detection systems(NIDS)based on deep learning have continued to make significant ***,the following challenges remain:on the one hand,simply applying only Temporal Convolutional Networks(TCNs)can lead to models that ignore the impact of network traffic features at different scales on the detection *** the other hand,some intrusion detection methods considermulti-scale information of traffic data,but considering only forward network traffic information can lead to deficiencies in capturing multi-scale temporal *** address both of these issues,we propose a hybrid Convolutional Neural Network that supports a multi-output strategy(BONUS)for industrial internet intrusion ***,we create a multiscale Temporal Convolutional Network by stacking TCN of different scales to capture the multiscale information of network ***,we propose a bi-directional structure and dynamically set the weights to fuse the forward and backward contextual information of network traffic at each scale to enhance the model’s performance in capturing the multi-scale temporal features of network *** addition,we introduce a gated network for each of the two branches in the proposed method to assist the model in learning the feature representation of each *** experiments reveal the effectiveness of the proposed approach on two publicly available traffic intrusion detection datasets named UNSW-NB15 and NSL-KDD with F1 score of 85.03% and 99.31%,respectively,which also validates the effectiveness of enhancing the model’s ability to capture multi-scale temporal features of traffic data on detection performance.

关键词： Intrusion detection industrial internet channel spatial attention multiscale features dynamic fusion multi-output learning strategy

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Automatic modulation recognition of radio fuzes using a DR2D-based adaptive denoising method and textural feature extraction

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Defence Technology（防务技术） 2024年第4期34卷 328-338页

作者： Yangtian liu Xiaopeng Yan Qiang liu Tai An jian Dai Science and Technology on Electromechanical Dynamic Control Laboratory School of Mechatronical EngineeringBeijing Institute of TechnologyBeijing 100081China China Research and Development Academy of Machinery Equipment Beijing 100089China

The identification of intercepted radio fuze modulation types is a prerequisite for decision-making in interference ***,the electromagnetic environment of modern battlefields is complex,and the signal-to-noise ratio(SNR)of such environments is usually low,which makes it difficult to implement accurate recognition of radio *** solve the above problem,a radio fuze automatic modulation recognition(AMR)method for low-SNR environments is ***,an adaptive denoising algorithm based on data rearrangement and the two-dimensional(2D)fast Fourier transform(FFT)(DR2D)is used to reduce the noise of the intercepted radio fuze intermediate frequency(IF)***,the textural features of the denoised IF signal rearranged data matrix are extracted from the statistical indicator vectors of gray-level cooccurrence matrices(GLCMs),and support vector machines(SVMs)are used for *** DR2D-based adaptive denoising algorithm achieves an average correlation coefficient of more than 0.76 for ten fuze types under SNRs of-10 d B and above,which is higher than that of other typical *** trained SVM classification model achieves an average recognition accuracy of more than 96%on seven modulation types and recognition accuracies of more than 94%on each modulation type under SNRs of-12 d B and above,which represents a good AMR performance of radio fuzes under low SNRs.

关键词： Automatic modulation recognition Adaptive denoising Data rearrangement and the 2D FFT(DR2D) Radio fuze

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Multidisciplinary comprehensive treatment of massive hepatocellular carcinoma with hemorrhage:A case report and review of literature

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World Journal of Gastrointestinal Oncology 2024年第5期16卷 2225-2232页

作者： Xian-Shuai Kou Fan-Fan Li Yun meng jian-Ming Zhao Sheng-Fen liu Lan Zhang The First Clinical Medical College Gansu University of Chinese MedicineLanzhou 730000Gansu ProvinceChina Department of Thoracic Surgery The First Hospital of Lanzhou UniversityLanzhou 730000Gansu ProvinceChina Department of Surgery Gansu Provincial HospitalLanzhou 730000Gansu ProvinceChina Department of Orthopedics Gansu Provincial HospitalLanzhou 730000Gansu ProvinceChina

BACKGROUND Hepatocellular carcinoma(HCC),a major contributor to cancer-related deaths,is particularly prevalent in Asia,largely due to hepatitis B virus *** prognosis is generally *** case report contributes to the medical literature by detailing a unique approach in treating a large HCC through multidisciplinary collaboration,particularly in patients with massive HCC complicated by ruptured bleeding,a scenario not extensively documented *** SUMMARY The patient presented with large HCC complicated by intratumoral *** involved a multidisciplinary approach,providing individualized *** strategy included drug-eluting bead transarterial chemoembolization,sorafenib-targeted therapy,laparoscopic partial hepatectomy,and standardized sintilimab monoclonal antibody *** months after treatment,the patient achieved complete radiological remission,with significant symptom *** studies showed no lesions or recurrence,and clinical assessments confirmed complete *** report is notable as possibly the first docu-mented case of successfully treating such complex HCC conditions through integrated multidisciplinary efforts,offering new insights and a reference for future similar *** This study demonstrated effective multidisciplinary treatment for massive HCC with intratumoral bleeding,providing insights for future similar cases.

关键词： Hepatocellular carcinoma Transarterial chemoembolization Sintilimab Sorafenib Translational therapy Multidisciplinary team Case report

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