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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 concerns.Hydrolysis kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for MPEs.Herein,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory calculation.Results indicate that MPEs with leaving groups having p Kaof<10 prefer dissociative transition states.MPEs 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 parameters.It was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis kinetics.This 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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Gene-knockout by iSTOP enables rapid reproductive disease modeling and phenotyping in germ cells of the founder generation

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Science China(Life Sciences) 2024年第5期67卷 1035-1050页

作者： Yaling Wang jingwen chen Xueying Huang Bangguo Wu Peng Dai Feng Zhang Jinsong Li Lingbo Wang State Key Laboratory of Genetic Engineering Shanghai Key Laboratory of Metabolic Remodeling and HealthInstitute of Metabolism and Integrative BiologyFudan UniversityShanghai 200438China Institute of Reproduction and Development Obstetrics and Gynecology HospitalFudan UniversityShanghai 200011China NHC Key Lab of Reproduction Regulation(Shanghai Institute for Biomedical and Pharmaceutical Technologies) School of PharmacyFudan UniversityShanghai 200433China Shanghai Key Laboratoryof Maternal and Fetal Medicine Clinical and Translational Research Center of Shanghai First Maternity and Infant HospitalFrontier Science Center for Stem Cell ResearchSchoolof Life Sciences and TechnologyTongji UniversityShanghai 200092China State Key Laboratory of Cell Biology CAS Center for Excellence in Molecular Cell ScienceShanghai Institute of Biochemistry and Cell BiologyChinese Academy of SciencesShanghai 200031China

Cytosine base editing achieves C·G-to-T·A substitutions and can convert four codons(CAA/CAG/CGA/TGG)into STOP-codons(induction of STOP-codons,iSTOP)to knock out genes with reduced mosaicism.iSTOP enables direct phenotyping in founders’somatic cells,but it remains unknown whether this works in founders’germ cells so as to rapidly reveal novel genes for fertility.Here,we initially establish that iSTOP in mouse zygotes enables functional characterization of known genes in founders’germ cells:Cfap43-iSTOP male founders manifest expected sperm features resembling human“multiple morphological abnormalities of the flagella”syndrome(i.e.,MMAF-like features),while oocytes of Zp3-iSTOP female founders have no zona pellucida.We further illustrate iSTOP’s utility for dissecting the functions of unknown genes with Ccdc183,observing MMAF-like features and male infertility in Ccdc183-iSTOP founders,phenotypes concordant with those of Ccdc183-KO offspring.We ultimately establish that CCDC183 is essential for sperm morphogenesis through regulating the assembly of outer dynein arms and participating in the intra-flagellar transport.Our study demonstrates iSTOP as an efficient tool for direct reproductive disease modeling and phenotyping in germ cells of the founder generation,and rapidly reveals the essentiality of Ccdc183 in fertility,thus providing a time-saving approach for validating genetic defects(like nonsense mutations)for human infertility.

关键词： disease modeling infertility multiple morphological abnormalities of the flagella(MMAF) induction of STOP-codons(iSTOP CRISPR-STOP) sperm motility

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Coiled-coil domain-containing 38 is required for acrosome biogenesis and fibrous sheath assembly in mice

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Journal of Genetics and Genomics 2024年第4期51卷 407-418页

作者： Yaling Wang Xueying Huang Guoying Sun jingwen chen Bangguo Wu Jiahui Luo Shuyan Tang Peng Dai Feng Zhang Jinsong Li Lingbo Wang Shanghai Key Laboratory of Metabolic Remodeling and Health Institute of Metabolism and Integrative BiologyFudan UniversityShanghai 200438China Institute of Reproduction and Development Obstetrics and Gynecology HospitalFudan UniversityShanghai 200011China Shanghai Key Laboratory of Maternal and Fetal Medicine Clinical and Translational Research Center of Shanghai First Maternity and Infant HospitalFrontier Science Center for Stem Cell ResearchSchool of Life Sciences and TechnologyTongji UniversityShanghai 200092China State Key Laboratory of Cell Biology CAS Center for Excellence in Molecular Cell ScienceShanghai Institute of Biochemistry and Cell BiologyChinese Academy of SciencesShanghai 200031China

During spermiogenesis,haploid spermatids undergo dramatic morphological changes to form slender sperm flagella and cap-like acrosomes,which are required for successful fertilization.Severe deformities in flagella cause a male infertility syndrome,multiple morphological abnormalities of the flagella(MMAF),while acrosomal hypoplasia in some cases leads to sub-optimal embryonic developmental potential.However,evidence regarding the occurrence of acrosomal hypoplasia in MMAF is limited.Here,we report the generation of base-edited mice knocked out for coiled-coil domain-containing 38(Ccdc38)via inducing a nonsense mutation and find that the males are infertile.The Ccdc38-KO sperm display acrosomal hypoplasia and typical MMAF phenotypes.We find that the acrosomal membrane is loosely anchored to the nucleus and fibrous sheaths are disorganized in Ccdc38-KO sperm.Further analyses reveal that Ccdc38 knockout causes a decreased level of TEKT3,a protein associated with acrosome biogenesis,in testes and an aberrant distribution of TEKT3 in sperm.We finally show that intracytoplasmic sperm injection overcomes Ccdc38-related infertility.Our study thus reveals a previously unknown role for CCDC38 in acrosome biogenesis and provides additional evidence for the occurrence of acrosomal hypoplasia in MMAF.

关键词： Acrosomal hypoplasia Multiple morphological abnormalities of the flagella(MMAF) Infertility Sperm motility Asthenoteratozoospermia Disease modeling

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Development of Chinese herbal medicine for sensorineural hearing loss

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Acta Pharmaceutica Sinica B 2024年第2期14卷 455-467页

作者： Yunhao Wu jingwen Zhang Qiuping Liu Zhuang Miao Renjie Chai Wenyong chen State Key Laboratory of Bioelectronics Department of Otolaryngology Head and Neck SurgeryZhongda HospitalSchool of Life Sciences and TechnologyAdvanced Institute for Life and HealthJiangsu Province HighTech Key Laboratory for Bio-Medical ResearchSoutheast UniversityNanjing 210096China Department of Otolaryngology-Head and Neck the Second Affiliated Hospital of Guangzhou University of Chinese MedicineGuangzhou 510120China Department of Otolaryngology-Head and Neck Surgery Affiliated Hospital of Jiangnan UniversityWuxi 214000China Department of Otolaryngology Head and Neck Surgery Sichuan Provincial People’s HospitalUniversity of Electronic Science and Technology of ChinaChengdu 610000China Co-Innovation Center of Neuroregeneration Nantong UniversityNantong 226001China Institute for Stem Cell and Regeneration Chinese Academy of ScienceBeijing 100085China Beijing Key Laboratory of Neural Regeneration and Repair Capital Medical UniversityBeijing 100069China

According to the World Health Organization’s world report on hearing,nearly 2.5 billion people worldwide will suffer from hearing loss by 2050,which may contribute to a severe impact on individual life quality and national economies.Sensorineural hearing loss(SNHL)occurs commonly as a result of noise exposure,aging,and ototoxic drugs,and is pathologically characterized by the impairment of mechanosensory hair cells of the inner ear,which is mainly triggered by reactive oxygen species accumulation,inflammation,and mitochondrial dysfunction.Though recent advances have been made in understanding the ability of cochlear repair and regeneration,there are still no effective therapeutic drugs for SNHL.Chinese herbal medicine which is widely distributed and easily accessible in China has demonstrated a unique curative effect against SNHL with higher safety and lower cost compared with Western medicine.Herein we present trends in research for Chinese herbal medicine for the treatment of SNHL,and elucidate their molecular mechanisms of action,to pave the way for further research and development of novel effective drugs in this field.

关键词： Sensorineural hearing loss Chinese herbal medicine Molecular mechanism Active ingredients Prescriptions Ototoxic drugs Noise Hair cells

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Model prediction of inactivation of Aeromonas salmonicida grown on poultry in situ by intense pulsed light

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Food Science and Human Wellness 2024年第2期13卷 1011-1017页

作者： jingwen Wang Zhenzhen Ning Yifan chen Xinglian Xu Huhu Wang Jiangsu Collaborative Innovation Center of Meat Production and Processing Quality and Safety ControlCollege of Food Science and TechnologyNanjing Agricultural UniversityNanjing 210095China

The aim of this study was to evaluate the factors influencing the inactivation effect of intense pulsed light(IPL)on Aeromonas salmonicida grown on chicken meat and skin,and to further develop prediction models of inactivation.In this work,chicken meat and skin inoculated with meat-borne A.salmonicida isolates were subjected to IPL treatments under different conditions.The results showed that IPL had obvious bactericidal effect in the chicken skin and thickness groups when the treatment voltage and time were 7 V combined with 5 s.In addition,the lethality curves of A.salmonicida were fitted under IPL conditions of 3.5-7.5 V.The comparison of statistical parameters revealed that the Weibull model could best fit the mortality curves and could accurately predict the mortality dynamic of A.salmonicida grown on chicken skin.And further a secondary model between the scale factor b and the treatment voltage in Weibull model was established using linear equations,which determined that the secondary model could accurately predict the inactivation of A.salmonicida.This study provides a theoretical basis for future prediction models of Aeromonas,and also provides new ideas for sterilization approaches of meat-borne Aeromonas.

关键词： Aeromonas salmonicida Intense pulsed light Inactivation Chicken meat Model

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Improved simulation of winter wheat yield in North China Plain by using PRYM-Wheat integrated dry matter distribution coefficient

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Journal of Integrative Agriculture 2024年第4期23卷 1381-1392页

作者： Xuan Li Shaowen Wang Yifan chen Danwen Zhang Shanshan Yang jingwen Wang Jiahua Zhang Yun Bai Sha Zhang Research Center for Remote Sensing and Digital Earth College of Computer Science and TechnologyQingdao UniversityQingdao266071China Center for Geospatial Information Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China School of Geographical Sciences Hebei Normal UniversityShijiazhuang 050024China

The accurate simulation of regional-scale winter wheat yield is important for national food security and the balance of grain supply and demand in China.Presently,most remote sensing process models use the“biomass×harvest index(HI)”method to simulate regional-scale winter wheat yield.However,spatiotemporal differences in HI contribute to inaccuracies in yield simulation at the regional scale.Time-series dry matter partition coefficients(Fr)can dynamically reflect the dry matter partition of winter wheat.In this study,Fr equations were fitted for each organ of winter wheat using site-scale data.These equations were then coupled into a process-based and remote sensingdriven crop yield model for wheat(PRYM-Wheat)to improve the regional simulation of winter wheat yield over the North China Plain(NCP).The improved PRYM-Wheat model integrated with the fitted Fr equations(PRYM-Wheat-Fr)was validated using data obtained from provincial yearbooks.A 3-year(2000-2002)averaged validation showed that PRYM-Wheat-Fr had a higher coefficient of determination(R^(2)=0.55)and lower root mean square error(RMSE=0.94 t ha^(-1))than PRYM-Wheat with a stable HI(abbreviated as PRYM-Wheat-HI),which had R^(2) and RMSE values of 0.30 and 1.62 t ha^(-1),respectively.The PRYM-Wheat-Fr model also performed better than PRYM-Wheat-HI for simulating yield in verification years(2013-2015).In conclusion,the PRYM-Wheat-Fr model exhibited a better accuracy than the original PRYM-Wheat model,making it a useful tool for the simulation of regional winter wheat yield.

关键词： dry matter partition remote sensing model winter wheat yield North China Plain

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Advanced development of grain boundaries in TMDs from fundamentals to hydrogen evolution application

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Chinese Chemical Letters 2024年第5期35卷 117-129页

作者： Ziyang Yin Lingbin Xie Weinan Yin Ting Zhi Kang chen Junan Pan Yingbo Zhang jingwen Li Longlu Wang College of Electronic and Optical Engineering&College of Flexible Electronics(Future Technology) Nanjing University of Posts&Telecommunications(NJUPT)Nanjing 210023China Institute of Advanced Materials(IAM)&Institute of Flexible Electronics(Future Technology) Nanjing University of Posts&Telecommunications(NJUPT)Nanjing 210023China

Grain boundary(GB),as a kind of lattice defect,widely exists in two-dimensional transition metal dichalcogenides(2D TMDs),which has complex and diverse influences on the physical/chemical properties of 2D TMDs.GBs are universally considered to be a double-edged sword,although some electrical and mechanical properties of 2D TMDs would be adversely affected leading to the reduced overall quality,certain structure-oriented applications could be realized based on its unique properties.In this review,we first detailed the atomic structure characteristics of GBs and the corresponding techniques,then we systematically summarized the methods of introducing GBs into 2D TMDs.Next,we expounded unique electrical,mechanical,and chemical properties of the GBs in 2D TMDs and clarified its internal relationship with the atomic structure.Moreover,the application of GB structure in hydrogen evolution reaction(HER)is also discussed.In the end,we make a conclusion and put forward outlooks,hoping to further promote the basic research of GB and boost the wide application of 2D TMDs.

关键词： Grain boundary Transition metal dichalcogenides Two-dimensional materials Hydrogen evolution reaction Dislocation Molybdenum disulfide

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An intelligent MXene/MoS_(2)acoustic sensor with high accuracy for mechano-acoustic recognition

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Nano Research 2023年第2期16卷 3180-3187页

作者： jingwen chen Linlin Li Wenhao Ran Di chen Lili Wang Guozhen Shen School of Mathematics and Physics University of Science and Technology BeijingBeijing 100083China State Key Laboratory for Superlattices and Microstructures Institute of SemiconductorsChinese Academy of SciencesBeijing 100083China Center of Materials Science and Optoelectronic Engineering University of Chinese Academy of SciencesBeijing 100083China School of Integrated Circuits and Electronics Beijing Institute of TechnologyBeijing 100081China

Auditory systems are the most efficient and direct strategy for communication between human beings and robots.In this domain,flexible acoustic sensors with magnetic,electric,mechanical,and optic foundations have attracted significant attention as key parts of future voice user interfaces(VUIs)for intuitive human–machine interaction.This study investigated a novel machine learning-based voice recognition platform using an MXene/MoS_(2) flexible vibration sensor(FVS)with high sensitivity for acoustic recognition.The performance of the MXene/MoS_(2) FVS was systematically investigated both theoretically and experimentally,and the MXene/MoS_(2) FVS exhibited high sensitivity(25.8 mV/dB).An MXene/MoS_(2) FVS with a broadband response of 40–3,000 Hz was developed by designing a periodically ordered architecture featuring systematic optimization.This study also investigated a machine learning-based speaker recognition process,for which a machine-learning-based artificial neural network was designed and trained.The developed neural network achieved high speaker recognition accuracy(99.1%).

关键词： MXene/MoS_(2) intelligent acoustic sensors machine learning high accuracy mechano-acoustic recognition ABSTRACT

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Correction of a CADASIL point mutation using adenine base editors in hiPsCsandbloodvessel organoids

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Journal of Genetics and Genomics 2024年第2期51卷 197-207页

作者： jingwen Wang Lei Zhang Guanglan Wu Jinni Wu Xinyao Zhou Xiaolin chen Yongxia Niu Yiren Jiao Qianyi Liu Puping Liang Guang Shi Xueqing Wu Junjiu Huang MOE Key Laboratory of Gene Function and Regulation State Key Laboratory of BiocontrolSchool of Life SciencesSun Yat-sen UniversityGuangzhouGuangdong 510275China Key Laboratory of Reproductive Medicine of Guangdong Province The First Affiliated Hospital and School of Life SciencesSun Yat-sen UniversityGuangzhouGuangdong 510275China Center of Reproductive Medicine Children's Hospital of Shanxi and Women Health Center of ShanxiTaiyuanShanxi 030013China

Cerebral autosomal dominant arteriopathy with subcortical infarcts and leukoencephalopathy (CADASIL) is a monogenic small vessel disease caused by mutations in the NOTCH3 gene. However, the pathogenesis of CADASIL remains unclear, and patients have limited treatment options. Here, we use human induced pluripotent stem cells (hiPSCs) generated from the peripheral blood mononuclear cells of a patient with CADASIL carrying a heterozygous NOTCH3 mutation (c.1261C>T, p.R421C) to develop a disease model. The correction efficiency of different adenine base editors (ABEs) is tested using the HEK293T-NOTCH3 reporter cell line. ABEmax is selected based on its higher efficiency and minimization of predicted off-target effects. Vascular smooth muscle cells (VSMCs) differentiated from CADASIL hiPSCs show NOTCH3 deposition and abnormal actin cytoskeleton structure, and the abnormalities are recovered in corrected hiPSC-derived VSMCs. Furthermore, CADASIL blood vessel organoids generated for in vivo modeling show altered expression of genes related to disease phenotypes, including the downregulation of cell adhesion, extracellular matrix organization, and vessel development. The dual adeno-associated virus (AAV) split-ABEmax system is applied to the genome editing of vascular organoids with an average editing efficiency of 8.82%. Collectively, we present potential genetic therapeutic strategies for patients with CADASIL using blood vessel organoids and the dual AAV split-ABEmax system.

关键词： CADASIL Induced pluripotent stem cells Adenine base editors AAV Blood vessel Organoid

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Novel quantitative structure activity relationship models for predicting hexadecane/air partition coefficients of organic compounds

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Journal of Environmental Sciences 2023年第2期124卷 98-104页

作者： Ya Wang Weihao Tang Zijun Xiao Wenhao Yang Yue Peng jingwen chen Junhua Li State Key Joint Laboratory of Environment Simulation and Pollution Control School of EnvironmentTsinghua UniversityBeijing 100084China Key Laboratory of Industrial Ecology and Environmental Engineering(MOE) School of Environmental Science and TechnologyDalian University of TechnologyLinggong Road 2Dalian 116024China

Predicting the logarithm of hexadecane/air partition coefficient(L)for organic compounds is crucial for understanding the environmental behavior and fate of organic compounds and developing prediction models with polyparameter linear free energy relationships.Herein,two quantitative structure activity relationship(QSAR)models were developed with 1272 L values for the organic compounds by using multiple linear regression(MLR)and support vector machine(SVM)algorithms.On the basis of the OECD principles,the goodness of fit,robustness and predictive ability for the developed models were evaluated.The SVM model was first developed,and the predictive capability for the SVM model is slightly better than that for the MLR model.The applicability domain(AD)of these two models has been extended to include more kinds of emerging pollutants,i.e.,oraganosilicon compounds.The developed QSAR models can be used for predicting L values of various organic compounds.The van derWaals interactions between the organic compound and the hexadecane have a significant effect on the L value of the compound.These in silico models developed in current study can provide an alternative to experimental method for high-throughput obtaining L values of organic compounds.

关键词： L value Quantitative structure-activity relationship Multiple linear regression Support vector machine Oraganosilicon compounds

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