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Prediction model on hydrolysis kinetics of phthalate monoester:A density functional theory study

Journal of Environmental Sciences 2024年第1期135卷 51-58页

作者： Tong Xu Jingwen Chen Deming xia Weihao tang Jiansheng cui Chun Liu Shuangjiang Li College of Environmental Science and Engineering Hebei University of Science and TechnologyShijiazhuang 050000China Key Laboratory of Industrial Ecology and Environmental Engineering(Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024China National-Regional Joint Engineering Research Center for Soil Pollution Control and Remediation in South China Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and ManagementInstitute of Eco-environmental and Soil SciencesGuangdong Academy of SciencesGuangzhou 510650China

As primary degradation products of phthalate esters,phthalate monoesters(MPEs)have been widely detected in various aquatic environments and drawn growing toxicological *** kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for ***,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory *** indicate that MPEs with leaving groups having p Kaof<10 prefer dissociative transition *** are more persistent than their parents,and their hydrolysis half-lives were calculated to vary from 3.4 min to 79.2 years(p H=7–9).A quantitative structure-activity relationship model was developed for predicting the hydrolysis kinetics *** was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis *** work may lay a theoretical foundation for better understanding the chemical process that governs MPE persistence in aquatic environments.

关键词： Phthalate monoesters Phthalate esters Hydrolysis Density functional theory Quantitative structure-activity relationship

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“Buckets effect”in the kinetics of electrocatalytic reactions

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Journal of Energy Chemistry 2024年第2期89卷 388-396,I0010页

作者： Haowen cui Yan-xia Chen Hefei National Laboratory for Physical Sciences at Microscale Department of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026AnhuiChina

In this study,we systematically investigated the effect of proton concentration on the kinetics of the oxygen reduction reaction(ORR)on Pt(111)in acidic *** results demonstrate a rectangular hyperbolic relationship,i.e.,the ORR current excluding the effect of other variables increases with proton concentration and then tends to a constant *** consider that this is caused by the limitation of ORR kinetics by the trace oxygen concentration in the solution,which determines the upper limit of ORR kinetics.A model of effective concentration is further proposed for rectangular hyperbolic relationships:when the reactant concentration is high enough to reach a critical saturation concentration,the effective reactant concentration will become a constant *** could be due to the limited concentration of a certain reactant for reactions involving more than one reactant or the limited number of active sites available on the *** study provides new insights into the kinetics of electrocatalytic reactions,and it is important for the proper evaluation of catalyst activity and the study of structureperformance relationships.

关键词： Oxygen reduction reaction Kinetics Zero order Rectangular hyperbolic relationship pH effect

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Deciphering the linear relationship in the activity of the oxygen reduction reaction on Pt electrodes:A decisive role of adsorbates

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Journal of Energy Chemistry 2024年第7期94卷 70-77页

作者： Haowen cui Yan-xia Chen Hefei National Research Center for Physical Sciences at Microscale and Department of Chemical Physics University of Science and Technology of ChinaHefei 230026AnhuiChina

Despite substantial efforts in developing high-performance catalysts for the oxygen reduction reaction(ORR),the persistent challenge lies in the high onset overpotential of the ORR,and the effect of the elec-trolyte solution cannot be ***,we have systematically investigated the impact of adsorbate species and concentration,as well as solution pH,on the ORR activity on Pt(111)and Pt(poly)*** results all tend to establish a linear quantitative relationship between the onset potential for ORR and the adsorption equilibrium potential of the *** finding indicates the decisive role of adsorbates in the onset potential for ORR,suggesting that the adsorption potential of adsorbates can serve as an intuitive criterion for ORR *** support for this conclusion is derived from experimental results obtained from the oxygen evolution reaction on Pt(poly)with different adsorbate species and from the hydrogen evolution reaction on Pt(111)with iodine *** further propose both an empirical equation for the onset potential for ORR and the concept of a potential-regulated adsor-bate shielding effect to elucidate the influence of adsorbates on ORR *** study provides new insights into the high onset overpotential of the ORR and offers potential strategies for predicting and enhancingORRactivity inthefuture.

关键词： Oxygen reduction reaction Activity Adsorbate Equilibrium potential Pt(111)

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Major depressive disorder:hypothesis,mechanism,prevention and treatment

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Signal Transduction and Targeted Therapy 2024年第3期9卷 913-944页

作者： Lulu cui Shu Li Siman Wang xiafang Wu Yingyu Liu Weiyang Yu Yijun Wang Yong tang Maosheng xia Baoman Li Department of Forensic Analytical Toxicology School of Forensic MedicineChina Medical UniversityShenyangChina Liaoning Province Key Laboratory of Forensic Bioevidence Sciences ShenyangChina China Medical University Centre of Forensic Investigation ShenyangChina International Joint Research Centre on Purinergic Signalling/Key Laboratory of Acupuncture for Senile Disease(Chengdu University of TCM) Ministry of Education/School of Health and RehabilitationChengdu University of Traditional Chinese Medicine/Acupuncture and Chronobiology Key Laboratory of Sichuan ProvinceChengduChina Department of Orthopaedics The First HospitalChina Medical UniversityShenyangChina

Worldwide,the incidence of major depressive disorder(MDD)is increasing annually,resulting in greater economic and social ***,the pathological mechanisms of MDD and the mechanisms underlying the effects of pharmacological treatments for MDD are complex and unclear,and additional diagnostic and therapeutic strategies for MDD still are *** currently widely accepted theories of MDD pathogenesis include the neurotransmitter and receptor hypothesis,hypothalamicpituitary-adrenal(HPA)axis hypothesis,cytokine hypothesis,neuroplasticity hypothesis and systemic influence hypothesis,but these hypothesis cannot completely explain the pathological mechanism of *** it is still hard to adopt only one hypothesis to completely reveal the pathogenesis of MDD,thus in recent years,great progress has been made in elucidating the roles of multiple organ interactions in the pathogenesis MDD and identifying novel therapeutic approaches and multitarget modulatory strategies,further revealing the disease features of ***,some newly discovered potential pharmacological targets and newly studied antidepressants have attracted widespread attention,some reagents have even been approved for clinical treatment and some novel therapeutic methods such as phototherapy and acupuncture have been discovered to have effective improvement for the depressive *** this work,we comprehensively summarize the latest research on the pathogenesis and diagnosis of MDD,preventive approaches and therapeutic medicines,as well as the related clinical trials.

关键词： prevention acupuncture hypothesis

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Experimental study on the size effect on the equation of state of concretes under shock loading

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Defence Technology（防务技术） 2024年第3期33卷 160-167页

作者： Mei Li Jian cui Yanchao Shi Baijian tang Xin Chen Key Laboratory of Coast Civil Structural Safety of the Ministry of Education Tianjin UniversityTianjin 300072China School of Civil Engineering Suzhou University of Science and Technology1701 Binhe RoadSuzhou 215011JiangsuChina School of Civil Engineering Tianjin UniversityTianjin 300072China

Adopting the classical theory of hydrocodes,the constitutive relations of concretes are separated into an equation of state(EoS)which describes the volumetric behavior of concrete material and a strength model which depicts the shear properties of *** experiments on the EoS of concrete is always challenging due to the technical difficulties and equipment limitations,especially for the specimen size effect on the *** some researchers investigate the shock properties of concretes by fly-plate impact tests,the specimens used in their tests are usually in one *** this paper,the fly-plate impact tests on concrete specimens with different sizes are performed to investigate the size effect on the shock properties of concrete *** mechanical background of the size effect on the shock properties are revealed,which is related to the lateral rarefaction effect and the deviatoric stress produced in the *** to the tests results,the modified EoS considering the size effect on the shock properties of concrete are proposed,which the bulk modulus of concrete is unpredicted by up to 20% if size effects are not accounted for.

关键词： Concrete Equation of state Size effect Shock wave Fly-plate impact test

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Occurrence and possible sources of antibiotic resistance genes in seawater of the South China Sea

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Frontiers of Environmental Science & Engineering 2024年第9期18卷 27-38页

作者： Jian Lu Jun Wu cui Zhang Jianhua Wang xia He CAS Key Laboratory of Coastal Environmental Processes and Ecological Remediation Yantai Institute of Coastal Zone Research(YIC)Chinese Academy of Sciences(CAS)Shandong Key Laboratory of Coastal Environmental ProcessesYICCASYantai 264003China Yantai Research Institute Harbin Engineering UniversityYantai 264006China College of Environmental Science and Engineering Guilin University of TechnologyGuilin 541006China

Antibiotic resistance genes(ARGs)might have great effect on ecological security and human *** are important reservoirs that receive tremendous amounts of pollutants ***,information on the proliferation of ARGs in seawater is still *** study performed field sampling to investigate the occurrence and distribution of ARGs in seawater of the South China Sea,which is the deepest and largest sea in *** results showed that the total absolute abundances of ARGs in seawater samples ranged from 2.1×10^(3)to 2.3×10^(4)copies/mL,with an of 5.0×10^(3)copies/mL and a range of 2.2×10^(3)–1.8×10^(4)copies/mL for those with mobile genetic elements(MGEs).Genes resistant to multidrug,aminoglycoside,tetracycline,and fluoroquinolone antibiotics accounted for 77.3%–88.6%of total ARGs in *** and Cyanobacteria represented 32.1%–56.2%and 30.4%–49.5%of microbial community,***_MIT9313 and Clade_la were the prevalent genera in seawater of the South China *** co-occurrence relationship existed among ARGs,MGEs,and *** activities had critical influence on ARGs and *** wastewater,wastewater treatment plant effluent,sewage,aquaculture tailwater,and runoff were determined as the important sources of ARGs in seawater of the South China Sea based on positive matrix factorization analysis.

关键词： The South China Sea Antibiotic resistance genes Mobile genetic element Source apportionment

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Targeting RAF dimers in RAS mutant tumors:From biology to clinic

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Acta Pharmaceutica Sinica B 2024年第5期14卷 1895-1923页

作者： Huanhuan Yin Qiulin tang Hongwei xia Feng Bi Division of Abdominal Cancer Department of Medical OncologyCancer Center and Laboratory of Molecular Targeted Therapy in OncologyWest China HospitalSichuan UniversityChengdu 610041China

RAS mutations occur in approximately 30%of tumors worldwide and have a poor prognosis due to limited *** targeting of KRAS G12C has achieved significant success in recent years,but there is still a lack of efficient therapeutic approaches for tumors with non-G12C KRAS mutations.A highly promising approach is to target the MAPK pathway downstream of RAS,with a particular focus on RAF ***-generation RAF inhibitors have been authorized to treat BRAF mutant tumors for over a ***,their use in RAS-mutated tumors is not recommended due to the paradoxical ERK activation mainly caused by RAF *** address the issue of RAF dimerization,type II RAF inhibitors have emerged as leading *** clinical studies have shown the initial effectiveness of these agents against RAS mutant ***,type II RAF inhibitors in combination with MEK or ERK inhibitors have demonstrated impressive efficacy in RAS mutant *** review aims to clarify the importance of RAF dimerization in cellular signaling and resistance to treatment in tumors with RAS mutations,as well as recent progress in therapeutic approaches to address the problem of RAF dimerization in RAS mutant tumors.

关键词： RAS mutations RAF dimerization RAF inhibitors Cancer therapy Drug resistance

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Damage Characteristics Analysis and Fractal Study of Shale With Prefabricated Fractures under Thermal-mechanical Coupling

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Journal of Wuhan University of Technology(Materials Science) 2024年第3期39卷 570-586页

作者：张辉邬忠虎 SONG Huailei WANG Wentao tang Motian cui Hengtao College of Civil Engineering Guizhou UniversityGuiyang 550025China

To study the damage and failure of shale with different fracture inclination angles under uniaxial compression loading,in this work,RFPA2D-Thermal,a two-dimensional real failure process analysis software,was used for numerical *** simulation results show that quartz in shale mainly affects the tensile and compressive strength of shale by increasing rock *** coupling of temperature and pressure will cause lateral and volume destruction of shale,which enables the shale body to be more easily *** inclination is the key factor affecting shale damage *** failure mode of shale with low-and high-angle fractures is mainly shear failure,and the compressive strength does not vary with crack *** damage mode of obliquely intersecting fractured shale is slip damage along the fracture face,the compressive strength decreases and then increases with the fracture inclination,and a minimum value *** acoustic emission simulation results of the damage process effectively reflect the accumulated internal damage and macroscopic crack appearance until fracture instability when the prefabricated fractured shale is subjected to uniaxial compressive *** crack inclinations of 0°and 120℃ corresponds to the most complex"N"shape damage *** crack inclinations of 30°and 60°,and the damage mode is an inverted"λ"shape.

关键词： shale temperature and pressure numerical simulation fracture dip angle fractal dimension

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Cross-linkedα-amylase aggregates on Fe3O4 magnetic nanoparticles modified with polydopamine/polyethyleneimine for efficient hydrolysis of starch

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Particuology 2024年第7期90卷 98-105页

作者： Jiandong cui Xiuming tang Qingqing Ma Yuyan Chang Qunli Zhang Shiru Jia State Key Laboratory of Food Nutrition and Safety Laboratory of Industrial Fermentation MicrobiologyMinistry of EducationTianjin University of Science and TechnologyTianjin 300457China Key Laboratory of Biomass Chemical Engineering of Ministry of Education Zhejiang UniversityHangzhou 310027China

In this workα-amylase was immobilized on magnetic Fe3O4 nanoparticles with polyethylenimine(PEI)/polydopamine(PDA)coating or 3-aminopropyl triethoxysilane(APTES)for the first time via adsorption–precipitation–*** with the freeα-amylase,the resultant magnetic cross-linkedα-amylase aggregates(PEI/PDA-M-CLEAs and N-M-CLEAs)exhibited excellent thermal and storage stability as well as pH *** storage at 25°C for 60 days,freeα-amylase only retained 60%of its initial activity,while PEI/PDA-M-CLEAs and N-M-CLEAs retained 80%and 78%of their initial activities,***,N-M-CLEAs and PEI/PDA-M-CLEAs showed good *** 6 repeated uses,PEI/PDA-M-CLEAs and N-M-CLEAs still maintained 65%and 62%of their initial activities,***,PEI/PDA-M-CLEAs and N-M-CLEAs exhibited higher starch hydrolysis efficiency than freeα-*** maximum dextrose equivalent(DE)values of starch hydrolysis by PEI/PDA-M-CLEAs and N-M-CLEAs reached 29.24%and 28.79%within 90 min,***,the maximum DE values of starch hydrolysis by the freeα-amylase was only 27.89%even in 150 *** magnetic cross-linkedα-amylase aggregates could be introduced as effective biocatalyst for industrial applications in production of maltose syrups.

关键词： α-amylase Magnetic nanoparticles Functional modification Magnetic cross-linked enzyme aggregates Hydrolysis of starch

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mtDNA-triggered pH response signal-amplified fluorescent probe for multiple cell discrimination

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Chinese Chemical Letters 2024年第3期35卷 363-368页

作者： Tianping xia Yanxian Hou Zhuoran xia Gengwen Chen Peichen tang Jiangli Fan xiaojun Peng State Key Laboratory of Fine Chemicals Frontiers Science Center for Smart Materials Oriented Chemical EngineeringDalian University of TechnologyDalian 116024China Hematology Reagent R&D Department Mindray Bio-medical Electronics Co.Ltd.Shenzhen 518132China Research Institute of Dalian University of Technology in Shenzhen Shenzhen 518057China

Developing fluorescence probes with multiple responses has vital significance but remains ***,for the first time,we present a mitochondrial DNA(mtDNA)-triggered pH response signalamplified fluorescent probe(QCY-DBT)for multiple cell *** probe exhibited a large stokes shift(229 nm),excellent DNA selectivity over RNA,and ultrasensitivity of detection limit(DL;74.0 ng/mL).Thus,QCY-DBT was successfully applied to analyze multiple human peripheral blood cells and visualize mtDNA in healthy and apoptotic *** the tumor acidic environment(pH 6.0–7.0),the absorbance of QCY-DBT at 436 nm increased,and the fluorescence signal(665 nm)was amplified by mtDNA,which enabled the direct observation of tumor *** study provides help in designing smart probes with multiple responses for efficient abnormal cell detection.

关键词： Fluorescence probe Mitochondrial DNA pH response Peripheral blood cells Multiple cell detection

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