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Intelligent design and construction of novel APN-based theranostic probe driven by advanced computational methods

Chinese Chemical Letters 2024年第2期35卷 352-357页

作者： Yingli Zhu jie qian Kunqian Yu Jing Hou Yeshuo Ma Fei Chen jie Dong Wenbin Zeng Xiangya School of Pharmaceutical Sciences Central South UniversityChangsha 410083China National Engineering Research Center of Rice and Byproduct Deep Processing School of Food Science and EngineeringCentral South University of Forestry and TechnologyChangsha 410004China State Key Laboratory of Drug Research Drug Discovery and Design CenterShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China Department of Geriatrics Third Xiangya HospitalCentral South UniversityChangsha 410013China

Multifunctional molecules with both optical signal and pharmacological activity play an important role in drug development,disease diagnosis,and basic theoretical *** N(APN),as a representative tumor biomarker with anti-tumor potential,still lacks a high-precision theranostic probe specifically targeting *** this study,a novel quaternity design strategy for APN theranostic probe was *** proposed strategy utilizes advanced machine learning and molecular dynamics simulations,and cleverly employs the strategy of conformation-induced fluorescence recovery to achieve multi-objective optimization and integration of functional *** this strategy,a unique“Off-On”theranostic probe,ABTP-DPTB,was ingeniously constructed to light up APN through fluorescence restoration,relying on conformation-induced effects and solvent *** from the common diagnostic probes,the intelligent design with non-substrated linkage makes ABTP-DPTB for long-term in-situ *** fabricated probe was used for detecting and inhibiting APN in various environments,with a better in vitro inhibitory than golden-standard drug bestatin.

关键词： Theranostic probe Artificial intelligence Conformational restriction Fluorescence restoration Design strategy

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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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Machine learning molecular dynamics simulations of liquid methanol

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中国科学技术大学学报 2024年第6期54卷 12-21,I0009,I0010页

作者： jie qian Junfan Xia Bin Jiang Hefei National Research Center for Physical Sciences at the Microscale Department of Chemical PhysicsUniversity of Science and Techno-logy of ChinaHefei 230026China

As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical ***,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density *** by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion *** dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical *** resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force *** work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.

关键词： liquid methanol molecular dynamics machine learning hydrogen bond force field

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Vasculopathy in dermatomyositis

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Chinese Medical Journal 2024年第2期137卷 247-249页

作者： Hui Xu jie qian Department of Rheumatology Affiliated Hospital of Nantong UniversityNantongJiangsu 226001China

To the Editor:Dermatomyositis(DM)is a rare autoimmune disease characterized by specific cutaneous manifestations and proximal muscle weakness,in which abnormalities of nailfold capillary(NFC)and serum levels of vascular biomarkers are *** changes in vascular lesions play an important role in the occurrence and development of DM and reflect the disease activity and treatment *** to the diversity of clinical manifestations in DM patients,vascular involvement is often under-evaluated,causing the treatment of refractory vascular damage *** review aims to explore the mechanisms,clinical manifestations,and treatment options of vasculopathy in DM to achieve early recognition and improve prognosis.

关键词： involvement clinical myositis

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A Large-Scale Online Survey on Clinical Severity and Associated Risk Factors for SARS-CoV-2 Omicron Infection — China, April–May 2023

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China CDC weekly 2024年第15期6卷 305-311,I0001-I0004页

作者： Yanxia Sun Yuping Duan jie qian Yimin Qu Ye Wang Guohui Fan qiangru Huang Zhongjie Li Weizhong Yang Luzhao Feng State Key Laboratory of Respiratory Health and Multimorbidity Key Laboratory of Pathogen Infection Prevention and ControlMinistry of EducationSchool of Population Medicine and Public HealthChinese Academy of Medical Science&Peking Union Medical CollegeBeijingChina

What is already known about this topic?Individuals who initially contract severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)lack significant mixed ***,it is crucial to monitor the clinical characteristics and associated factors of these individuals in order to inform *** is added by this report?The common symptoms reported were fever,cough,and sore *** and receiving four vaccination doses within a 6-month period were found to be associated with a shorter duration of virus shedding,decreased hospitalization rate,and reduced risk of *** aged 60 years and older,as well as those with underlying medical conditions,had a higher risk of developing *** are the implication for public health practices?Online surveys conducted through social media platforms have the potential to complement disease surveillance and data collection *** terms of vaccination prioritization,it is recommended to prioritize older individuals and those with underlying diseases.

关键词： doses Online initially

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Association of acute glycemic parameters at admission with cardiovascular mortality in the oldest old with acute myocardial infarction

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Journal of Geriatric Cardiology 2024年第3期21卷 349-358页

作者： Hui-Hui LIU Meng ZHANG Yuan-Lin GUO Cheng-Gang ZHU Na-Qiong WU Ying GAO Rui-Xia XU jie qian Ke-Fei DOU Jian-Jun LI Cardiometabolic Center State Key Laboratory of Cardiovascular DiseaseFuwai HospitalNational Center for Cardiovascular DiseasesNational Clinical Research Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina

OBJECTIVES Stress-related glycemic indicators,including admission blood glucose(ABG),stress-hyperglycemia ratio(SHR),and glycemic gap(GG),have been associated with worse outcomes after acute myocardial infarction(AMI).However,data regarding their prognostic value in the oldest old with AMI are ***,this study aimed to investigate the association of stress-related glycemic indicators with short-and long-term cardiovascular mortality(CVM)in the oldest old(≥80 years)with *** In this prospective study,a total of 933 consecutive old patients with AMI admitted to FuWai hospital(Beijing,China)were *** admission,ABG,SHR,and GG were assessed and all participants were classified according to their ***-Meier,restricted cubic splines(RCS),and multivariate Cox regression analyses were performed to evaluate the association between these glycemic indicators and CVM within 30 days and long-term *** During an average of 1954 patient-years of follow-up,a total of 250 cardiovascular deaths were ***-Meier analyses showed the lowest CVM in quartile 1 of ABG and in quartile 2 of SHR and *** adjusting for potential covariates,patients in quartile 4 of ABG,SHR,and GG had a respective 1.67-fold(95%CI:1.03-2.69;P=0.036),1.80-fold(95%CI:1.16-2.79;P=0.009),and 1.78-fold(95%CI:1.14-2.79;P=0.011)higher risk of long-term CVM risk compared to those in the reference groups(quartile 1 of ABG and quartile 2 of SHR and GG).Furthermore,RCS suggested a J-shaped relationship of ABG and a Ushaped association of SHR and GG with long-term ***,we observed similar associations of these acute glycemic parameters with 30-day *** Our data first indicated that SHR and GG consistently had a U-shaped association with both 30-day and longterm CVM among the oldest old with AMI,suggesting that they may be useful for risk stratification in this special population.

关键词： admitted infarction shaped

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The prognostic value of collateral circulation in coronary chronic total occlusion underwent percutaneous coronary intervention

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Journal of Geriatric Cardiology 2024年第2期21卷 232-241页

作者： Xiao-Ying HU Wei-Xian YANG Chang-Dong GUAN Li-Hua XIE Ke-Fei DOU Yong-Jian WU Jin-Qing YUAN jie qian Yue-Jin YANG Shu-Bin QIAO Lei SONG Department of Cardiology Fuwai HospitalNational Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina National Clinical Research Center for Cardiovascular Diseases BeijingChina Catheterization Laboratories Fuwai HospitalNational Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina

BACKGROUND The prognostic value of coronary collateral circulation(CC)in patients undergoing chronic total occlusion(CTO)percutaneous coronary intervention(PCI)is *** purpose of the study was to assess the prognostic value of current two CC grading systems and their association with long-term outcomes in patients with CTO underwent *** We consecutively enrolled patients with single-vessel CTO underwent PCI between January 2010 and *** patients were categorized into well-developed or poor-developed collaterals group according to angiographic Werner's CC(grade 2 *** 0–1)or Rentrop(grade 3 *** 0–2)grading *** primary endpoint was 5-year cardiac *** Of 2452 enrolled patients,the overall technical success rate was 74.1%.Well-developed collaterals were present in686 patients(28.0%)defined by Werner's CC grade 2,and in 1145 patients(46.7%)by Rentrop grade *** to Werner's CC grading system,patients with well-developed collaterals had a lower rate of 5-year cardiac death compared with those with poordeveloped collaterals(1.6%vs.3.3%,P=0.02),those with suboptimal recanalization was associated with higher rate of 5-year cardiac death compared with optimal recanalization(4.7%vs.0.8%,P=0.01)and failure patients(4.7%vs.1.6%,P=0.12).However,the similar effect was not shown in Rentrop grading *** In patients with the single-vessel CTO underwent PCI,well-developed collaterals by Werner's CC definition were associated with lower rate of 5-year cardiac ***'s CC grading system had a greater prognostic value than Rentrop grading system in patients with CTO underwent PCI.

关键词： coronary collateral occlusion

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Diagnostic performance of intravascular ultrasound-based fractional flow reserve in evaluating of intermediate left main stenosis

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Journal of Geriatric Cardiology 2024年第1期21卷 34-43页

作者： Yong-Gang SUI Cheng YANG Chang-Dong GUAN Yan-Lu XU Na-Qiong WU Wei-Xian YANG Yong-Jian WU Ke-Fei DOU Yue-Jin YANG Shu-Bin QIAO Wei YU Bo XU Sheng-Xian TU jie qian Department of Cardiology Fuwai HospitalNational Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina Catheterization Laboratories Fuwai HospitalNational Center for Cardiovascular DiseasesChinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina Biomedical Instrument Institute School of Biomedical EngineeringShanghai Jiao Tong UniversityShanghaiChina National Clinical Research Center for Cardiovascular Diseases BeijingChina

BACKGROUND The recently introduced ultrasonic flow ratio(UFR),is a novel fast computational method to derive fractional flow reserve(FFR)from intravascular ultrasound(IVUS)*** the present study,we evaluate the diagnostic performance of UFR in patients with intermediate left main(LM)*** This is a prospective,single center study enrolling consecutive patients with presence of intermediated LM lesions(diameter stenosis of 30%-80%by visual estimation)underwent IVUS and FFR *** independent core laboratory assessed offline UFR and IVUS-derived minimal lumen area(MLA)in a blinded *** Both UFR and FFR were successfully achieved in 41 LM patients(mean age,62.0±9.9 years,46.3%diabetes).An acceptable correlation between UFR and FFR was identified(r=0.688,P50%(AUC=0.66,P<0.001)and numerically higher than IVUS-derived MLA(AUC=0.82;P=0.09).Patient level diagnostic accuracy,sensitivity and specificity for UFR to identify FFR≤0.80 was 82.9%(95%CI:70.2-95.7),93.1%(95%CI:82.2-100.0),58.3%(95%CI:26.3-90.4),*** In patients with intermediate LM diseases,UFR was proved to be associated with acceptable correlation and high accuracy with pressure wire-based FFR as standard *** present study supports the use of UFR for functional evaluation of intermediate LM stenosis.

关键词： stenosis flow fractional

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LDL-C rebound after long-term evolocumab treatment and intravascular imaging evidence in a familial hypercholesterolemia patient with early-onset myocardial infarction

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Chronic Diseases and Translational Medicine 2024年第1期10卷 69-74页

作者： Zhifan Li Shuang Zhang Zheng Yin Wenjia Zhang Yonggang Sui Jianjun Li Kefei Dou jie qian Naqiong Wu Cardiometabolic Center National Center for Cardiovascular DiseasesFuwai HospitalChinese Academy of Medical Science and Peking Union Medical CollegeBeijingChina

Patients with familial hypercholesterolemia(FH)have elevated low-density lipoprotein cholesterol(LDL-C)levels and are at high risk of premature cardiovascular disease.1 Heterozygous FH(HeFH)is one of the commonest genetic disorders,and is more frequent among those with ischemic heart disease(IHD),atherosclerotic cardiovascular disease(ASCVD)and premature IHD.

关键词： cardiovascular familial elevated

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“双减”背景下的校家社协同育人实践困境与突破机制——基于跨界邀请学习的视角

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中华家教 2024年第4期 5-12页

作者：钱洁南京晓庄学院教师教育学院南京师范大学家庭教育研究院南京211171

从跨界邀请学习的视角看,当前校家社协同育人实践仍存在着儿童立场缺失、教育资源闲置、行动不求变、育人空间压缩等价值、资源、行动和制度化实践困境。对此,本文提出设计邀请性学习环境、凝练学习主题、维持多元话语情景、培育主位文... 详细信息

从跨界邀请学习的视角看,当前校家社协同育人实践仍存在着儿童立场缺失、教育资源闲置、行动不求变、育人空间压缩等价值、资源、行动和制度化实践困境。对此,本文提出设计邀请性学习环境、凝练学习主题、维持多元话语情景、培育主位文化等校家社协同育人机制建构的实践进路。

关键词：跨界邀请学习协同育人扩展性学习

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