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Elemene Antitumor Drugs Development Based on "Molecular Compatibility Theory" and Clinical Application: A Retrospective and Prospective Outlook

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Chinese Journal of Integrative Medicine 2024年第1期30卷 62-74页

作者： JIANG Xiao-ying SHI li-ping ZHU Jun-long BAI ren-ren XIE Tian School of Pharmacy Hangzhou Normal UniversityHangzhou(311121)China Key Laboratory of Elemene Class Anti-cancer Chinese Medicines Engineering Laboratory of Development and Application of Traditional Chinese MedicinesCollaborative Innovation Center of Traditional Chinese Medicines of Zhejiang ProvinceHangzhou Normal UniversityHangzhou(311121)China Good Clinical Practice Center Affliliated Hospital of Nanjing University of Chinese MedicineNanjing(210000)China

Elemene, derived from Curcuma wenyujin, one of the "8 famous genuine medicinal materials of Zhejiang province," exhibits remarkable antitumor activity. It has gained wide recognition in clinical practice for effectiveness on tumors. Dr. XIE Tian introduced the innovative concept of "molecular compatibility theory" by combining Chinese medicine principles, specifically the "monarch, minister, assistant, and envoy" theory, with modern biomedical technology. This groundbreaking approach, along with a systematic analysis of Chinese medicine and modern biomedical knowledge, led to the development of elemene nanoliposome formulations. These novel formulations offer numerous advantages, including low toxicity, well-defined composition, synergistic effects on multiple targets, and excellent biocompatibility. Following the principles of the "molecular compatibility theory", further exploration of cancer treatment strategies and methods based on elemene was undertaken. This comprehensive review consolidates the current understanding of elemene's potential antitumor mechanisms, recent clinical investigations, advancements in drug delivery systems, and structural modifications. The ultimate goal of this review is to establish a solid theoretical foundation for researchers, empowering them to develop more effective antitumor drugs based on the principles of "molecular compatibility theory".

关键词： molecular compatibility theory Chinese integrative medicine elemene antitumor activity drug delivery structural modification

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Computed tomography-based radiomics diagnostic approach for differential diagnosis between early-and late-stage pancreatic ductal adenocarcinoma

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World Journal of Gastrointestinal Oncology 2024年第4期16卷 1256-1267页

作者： Shuai ren li-Chao Qian ying-ying Cao Marcus J Daniels li-Na Song ying Tian Zhong-Qiu Wang Department of Radiology Jiangsu Province Hospital of Chinese MedicineAffiliated Hospital of Nanjing University of Chinese MedicineNanjing 210029Jiangsu ProvinceChina Department of Geratology Nanjing Hospital of Chinese Medicine Affiliated to Nanjing University of Chinese MedicineNanjing 210022Jiangsu ProvinceChina Department of Radiology NYU Langone HealthNew YorkNY 10016United States

BACKGROUND One of the primary reasons for the dismal survival rates in pancreatic ductal adenocarcinoma(PDAC)is that most patients are usually diagnosed at late stages.There is an urgent unmet clinical need to identify and develop diagnostic methods that could precisely detect PDAC at its earliest stages.METHODS A total of 71 patients with pathologically proved PDAC based on surgical resection who underwent contrast-enhanced computed tomography(CT)within 30 d prior to surgery were included in the study.Tumor staging was performed in accordance with the 8th edition of the American Joint Committee on Cancer staging system.Radiomics features were extracted from the region of interest(ROI)for each patient using Analysis Kit software.The most important and predictive radiomics features were selected using Mann-Whitney U test,univar-iate logistic regression analysis,and minimum redundancy maximum relevance(MRMR)method.Random forest(RF)method was used to construct the radiomics model,and 10-times leave group out cross-validation(LGOCV)method was used to validate the robustness and reproducibility of the model.RESULTS A total of 792 radiomics features(396 from late arterial phase and 396 from portal venous phase)were extracted from the ROI for each patient using Analysis Kit software.Nine most important and predictive features were selected using Mann-Whitney U test,univariate logistic regression analysis,and MRMR method.RF method was used to construct the radiomics model with the nine most predictive radiomics features,which showed a high discriminative ability with 97.7%accuracy,97.6%sensitivity,97.8%specificity,98.4%positive predictive value,and 96.8%negative predictive value.The radiomics model was proved to be robust and reproducible using 10-times LGOCV method with an average area under the curve of 0.75 by the average performance of the 10 newly built models.CONCLUSION The radiomics model based on CT could serve as a promising non-invasive method in differential diagnosis between early and late stage PDAC.

关键词： Pancreatic ductal adenocarcinoma Radiomics Computed tomography American Joint Committee on Cancer staging

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Impacts of Aggregation Methods and Trophospecies Number on the Structure and Function of Marine Food Webs

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Journal of Ocean University of China 2024年第1期23卷 190-198页

作者： li Pengcheng ZHANG Chongliang XU Binduo JI Yupeng li Fan ren Yiping XUE ying Laboratory of Fisheries Ecosystem Monitoring and Assessment College of FisheriesOcean University of ChinaQingdao 266003China Field Observation and Research Station of Haizhou Bay Fishery Ecosystem Ministry of EducationQingdao 266003China Shandong Marine Resources and Environment Research Institute Shandong Provincial Key Laboratory of Restoration for Marine EcologyYantai 264006China Laboratory for Marine Fisheries Science and Food Production Processes Laoshan LaboratoryQingdao 266237China

Aggregation of species with similar ecological properties is one of the effective methods to simplify food web researches.However,species aggregation will affect not only the complexity of modeling process but also the accuracy of models’outputs.Selection of aggregation methods and the number of trophospecies are the keys to study the simplification of food web.In this study,three aggregation methods,including taxonomic aggregation(TA),structural equivalence aggregation(SEA),and self-organizing maps(SOM),were analyzed and compared with the linear inverse model–Markov Chain Monte Carlo(liM-MCMC)model.Impacts of aggregation methods and trophospecies number on food webs were evaluated based on the robustness and unitless of ecological net-work indices.Results showed that aggregation method of SEA performed better than the other two methods in estimating food web structure and function indices.The effects of aggregation methods were driven by the differences in species aggregation principles,which will alter food web structure and function through the redistribution of energy flow.According to the results of mean absolute percentage error(MAPE)which can be applied to evaluate the accuracy of the model,we found that MAPE in food web indices will increase with the reducing trophospecies number,and MAPE in food web function indices were smaller and more stable than those in food web structure indices.Therefore,trade-off between simplifying food webs and reflecting the status of ecosystem should be con-sidered in food web studies.These findings highlight the importance of aggregation methods and trophospecies number in the analy-sis of food web simplification.This study provided a framework to explore the extent to which food web models are affected by dif-ferent species aggregation,and will provide scientific basis for the construction of food webs.

关键词： liM-MCMC model species aggregation trophospecies number aggregation methods food web indices

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Proteomics analysis of coronary atherosclerotic heart disease with different Traditional Chinese Medicine syndrome types before and after percutaneous coronary intervention

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Journal of Traditional Chinese Medicine 2024年第3期44卷 554-563页

作者： WANG Zhibo li ying WANG Daoping MA Bo MIAO Lan ren Junguo liU Jinghua liU Jianxun Beijing Key Laboratory of Pharmacology of Chinese Materia Region Institute of Basic Medical SciencesXiyuan HospitalChina Academy of Chinese Medical SciencesNational Clinical Research Center of Cardiovascular Disease of Traditional Chinese Medicine the National Key Facility for Crop Gene Resources and Genetic Improvement Institute of Crop ScienceChinese Academy of Agricultural Science Department of Cardiology Beijing Anzhen HospitalCapital Medical University

OBJECTIVE: To investigate the underlying protein molecular mechanisms of "Qi stagnation and blood stasis syndrome"(QS) and "Qi deficiency and blood stasis syndrome"(QD), as two subtypes of coronary artery disease(CAD) in Traditional Chinese Medicine(TCM),following percutaneous coronary intervention(PCI).METHODS: In this study, a total of 227 CAD patients with QS and 211 CAD patients with QD were enrolled; all participants underwent PCI. Label-free quantification proteomics were employed to analyze the changes in serum in two subtypes of CAD patients before and 6 months after PCI, aiming to elucidate the intervention mechanism of PCI in treating CAD characterized by two different TCM syndromes.RESULTS: Biochemical analysis revealed significant changes in tumor necrosis factor-α, high density lipoprotein cholesterol, blood stasis clinical symptoms observation, and Gensini levels in both patient groups post-PCI; Proteomic analysis identified 79 and 95 differentially expressed proteins in the QS and QD patient groups, respectively, compared to their control groups.complement C8 alpha chain, complement factor H,apolipoprotein H, apolipoprotein B, plasminogen,carbonic anhydrase 2, and complement factor Ⅰ were altered in both comparison groups. Furthermore,enrichment analysis demonstrated that cell adhesion and connectivity-related processes underwent changes in QS patients post-PCI, whereas lipid metabolism-related pathways, including the peroxisome proliferator-activated receptor signaling pathway and extracellular matrix receptor interaction, underwent changes in the QD group.The protein-protein interaction network analysis further enriched 52 node proteins, including apolipoprotein B,lipoprotein(a), complement C5, apolipoprotein A4,complement C8 alpha chain, complement C8 beta chain,complement C8 gamma chain, apolipoprotein H,apolipoprotein A-Ⅱ, albumin, complement C4-B,apolipoprotein C3, among others. The functional network of these proteins is posited to contribute to the pathophysiology of CAD characterized by TC

关键词： Traditional Chinese Medicine syndrome coronary atherosclerotic heart disease peptide mapping percutaneous coronary intervention proteomics

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An axisymmetric characteristic model for enhancing prediction of centrifugal compressor characteristics

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Chinese Journal of Aeronautics 2024年第4期37卷 203-215页

作者： Peng ren Xiangjun FANG Zeyu JIAO ying HAN School of Energy and Power Engineering Beihang UniversityBeijing 100191China Guangdong Key Laboratory of Modern Control Technology Institute of Intelligent ManufacturingGuangdong Academy of SciencesGuangzhou 510070China

Rapid and accurate determination of compressor characteristic maps is essential for the initial design of centrifugal compressors in aircraft power systems. The accuracy of existing methodologies, which rely on combinations of loss models, varies significantly depending on the compressor's geometry and operational range. This variance necessitates substantial experimental or Computational Fluid Dynamics(CFD) data for coefficient calibration. To address this challenge, this study presents an axisymmetric characteristic model for compressor performance assessment. This model incorporates the factors of blade angle, meridional passage area, and the radial deflection angle of meridional streamlines of the compressor. These factors are derived from fundamental aerodynamic equations encompassing mass, momentum, and energy conservation of the compressor. In contrast to conventional one-dimensional approaches, the proposed method reduces the number of loss coefficients and more effectively accounts for the impact of geometric alterations on centrifugal compressor properties. Furthermore, the model reduces dependence on experimental and CFD data. Efficacy of the model is validated using experimental data from four distinct types of centrifugal compressors. Correlation analysis reveals that the model's coefficients can be expressed as functions of the ratio of the Reynolds number to the impeller tip speed. This ratio serves as a characteristic parameter for the design and optimization of centrifugal compressors. Consequently, the proposed method offers an efficient and accurate means for the quick computation of centrifugal compressor characteristics. This is of great significance for improving the efficiency of centrifugal compressors and reducing energy consumption.

关键词： Centrifugal compressor Positive problem Characteristic prediction Aerodynamic characteristic Axisymmetric model

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High-tenacity in-situ Ti/Zr-based bulk metallic glasses composites fabricated by industrial high-pressure die casting

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Journal of Materials Science & Technology 2024年第3期170卷 177-185页

作者： Yang li Wenbo Luo ying Jin Zhiyong Xue Guiqing Wang Yanan ren Haoxin li Haibo Ke Baoan Sun Weihua Wang Institute for Advanced Materials North China Electric Power UniversityBeijing 102206China Songshan Lake Materials Laboratory Dongguan 523808China Institute of Physics Chinese Academy of SciencesBeijing 100190China

The glass-forming ability and mechanical properties of metallic glasses and their composites are well known to be sensitive to the preparation conditions and are highly deteriorated by industrial preparing conditions such as low-purity raw materials and low vacuum.Here,we showed that a series of in-situ bulk metallic glass composites(BMGCs)which exhibit excellent ductility and segmental work hardening were successfully developed utilizing a high vacuum high-pressure die casting(HV-HPDC)technology along with industrial-grade raw materials.The tensile properties of these BMGCs are systematically investigated and correlated with the alloy microstructure.As compared with the copper mold suction casting method,the volume fraction difference of the dendrite phase for the BMGCs with the same composition is not significant when fabricated by the HV-HPDC,whereas the size of theβ-phase is generally larger.Insitu BMGCs with the composition of Ti_(48)Zr_(20)(V_(12/17)Cu_(5/17))19 Be 13 obtained by the HV-HPDC process show ductility up to 11.3%under tension at room temperature and exhibit a certain amount of work hardening.Two conditions need to be met to enable the BMGCs,which are prepared by vacuum die-casting to retain favorable ductility:(1)The volume fraction ofβphase stays below 62%±2%;(2)The equiaxed crystals with a more uniform size in the range of 5-10μm.Meanwhile,the results of the present study provided guidance for developing BMGCs with good ductile properties under industrial conditions.

关键词： Vacuum die casting Bulk metallic glass composites Mechanical properties β-phase

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New Benthic Fossils from the Late Ediacaran Strata of Southwestern China

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Acta Geologica Sinica(English Edition) 2024年第2期98卷 311-323页

作者： liU Junping li Ming TANG Feng ZHAO Jiangtai SONG Sicun ZHOU ying SONG Xiaohan ren liudong School of Earth Science and Resources China University of GeosciencesBeijing 10083China Yunnan Institute of Geological Survey Kunming 650216China Chinese Academy of Geological Sciences Beijing 10037China Key Laboratory for Stratigraphy and Paleontology MNRCBeijing 10037China School of Earth Science and Engineering Nanjing UniversityNanjing 210093China Department of Earth Sciences University College LondonLondon WC1E 6BTU.K. CAS and Shandong Province Key Laboratory of Experimental Marine Biology Center for Ocean Mega-ScienceInstitute of OceanologyChinese Academy of SciencesQingdaoShandong 266071China Institute of Geology Chinese Academy of Geological SciencesBeijing 10037China

The Jiangchuan Biota from the Jiucheng Member(Mb.)of the Dengying Formation(Fm.),discovered in Jiangchuan,eastern Yunnan,China,is marked by copious macrofossils at the apex of the Ediacaran strata.This fauna features benthic algae with varied holdfasts and other fossils of indeterminate taxonomic affinity and is compositionally unique compared to the Shibantan and Gaojiashan biotas of the Dengying Fm.and the Miaohe and Wenghui biotas of the Doushantuo Fm.,elsewhere in China.One novel benthic saccular macroalgal fossil,named here Houjiashania yuxiensis gen.and sp.nov.,from the Jiangchuan Biota is based on fossils that are sausage-shaped,elongate,tubular,ranging from 0.3 to 4 cm in length,and up to 0.8 cm in diameter.One terminus is blunt and rounded to an obtuse angle,the other is bent with a spread-out surface resembling a holdfast,suggesting a three-dimensional thallus.Thin,stipe-shaped outgrowths,likely vestiges of sessile saccular life forms,are prevalent in macroalgal fossils of analogous size and shape,as well as present brown algae Scytosiphonaceae,such as Colpomenia and Dactylosiphon.The new findings augment the diversity of benthic algae,such as those known from the Early Neoproterozoic Longfengshan Biota in North China.The benthic algal macrofossils in the Jiucheng Mb.add to knowledge of Late Ediacaran metaphyte diversification and offer more clues about the evolutionary positioning of primitive macroalgae.The co-occurrence of numerous planktonic and benthic multicellular algae and planktonic microbes might have facilitated ecologically the more extensive later Cambrian explosion evidenced by the Chengjiang Biota in Yunnan.

关键词： paleophytology benthic saccular algae algal evolution Neoproterozoic Jiucheng Member Jiangchuan Biota Yunnan Province

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Boosting Hydrogen Storage Performance of MgH_(2) by Oxygen Vacancy-Rich H-V_(2)O_(5) Nanosheet as an Excited H-Pump

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Nano-Micro Letters 2024年第8期16卷 398-416页

作者： li ren yinghui li Zi li Xi lin Chong Lu Wenjiang Ding Jianxin Zou National Engineering Research Center of light Alloys Net Forming&State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China Shanghai Engineering Research Center of Mg Materials and Applications&School of Materials Science and Engineering Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China Center of Hydrogen Science Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China Instrumental Analysis Center of SJTU Shanghai Jiao Tong UniversityShanghai 200240People’s Republic of China

MgH_(2) is a promising high-capacity solid-state hydrogen storage material,while its application is greatly hindered by the high desorption temperature and sluggish kinetics.Herein,intertwined 2D oxygen vacancy-rich V_(2)O_(5) nanosheets(H-V_(2)O_(5))are specifically designed and used as catalysts to improve the hydrogen storage properties of MgH_(2).The as-prepared MgH_(2)-H-V_(2)O_(5) composites exhibit low desorption temperatures(Tonset=185℃)with a hydrogen capacity of 6.54 wt%,fast kinetics(Ea=84.55±1.37 kJ mol^(-1) H_(2) for desorption),and long cycling stability.Impressively,hydrogen absorption can be achieved at a temperature as low as 30℃ with a capacity of 2.38 wt%within 60 min.Moreover,the composites maintain a capacity retention rate of~99%after 100 cycles at 275℃.Experimental studies and theoretical calculations demonstrate that the in-situ formed VH_(2)/V catalysts,unique 2D structure of H-V_(2)O_(5) nanosheets,and abundant oxygen vacancies positively contribute to the improved hydrogen sorption properties.Notably,the existence of oxygen vacancies plays a double role,which could not only directly accelerate the hydrogen ab/de-sorption rate of MgH_(2),but also indirectly affect the activity of the catalytic phase VH_(2)/V,thereby further boosting the hydrogen storage performance of MgH_(2).This work highlights an oxygen vacancy excited“hydrogen pump”effect of VH_(2)/V on the hydrogen sorption of Mg/MgH_(2).The strategy developed here may pave a new way toward the development of oxygen vacancy-rich transition metal oxides catalyzed hydride systems.

关键词： Hydrogen storage MgH_(2) V_(2)O_(5)nanosheets Oxygen vacancies VH_(2)

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Discovering the ultralow thermal conductive A_(2)B_(2)O_(7)-type high-entropy oxides through the hybrid knowle dge-assiste d data-driven machine learning

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Journal of Materials Science & Technology 2024年第1期168卷 131-142页

作者： ying Zhang Ke ren William Yi Wang Xingyu Gao Ruihao Yuan Jun Wang Yiguang Wang Haifeng Song Xiubing liang Jinshan li State Key Laboratory of Solidification Processing Northwestern Polytechnical UniversityXi’an 710072China Innovation Center NPU ChongqingChongqing 401135China Institute of Advanced Structure Technology Beijing Institute of TechnologyHaidian DistrictBeijing 100081China Laboratory of Computational Physics Institute of Applied Physics and Computational MathematicsBeijing 100088China Defense Innovation Institute Academy of Military Sciences of the PLA of ChinaBeijing 100071China

Lattice engineering and distortion have been considered one kind of effective strategies for discovering advanced materials.The instinct chemical flexibility of high-entropy oxides(HEOs)motivates/accelerates to tailor the target properties through phase transformations and lattice distortion.Here,a hybrid knowledge-assisted data-driven machine learning(ML)strategy is utilized to discover the A_(2)B_(2)O_(7)-type HEOs with low thermal conductivity(κ)through 17 rare-earth(RE=Sc,Y,La-Lu)solutes optimized A-site.A designing routine integrating the ML and high throughput first principles has been proposed to predict the key physical parameter(KPPs)correlated to the targetedκof advanced HEOs.Among the smart-designed 6188(5RE_(0.2))_(2)Zr_(2)O_(7)HEOs,the best candidates are addressed and validated by the princi-ples of severe lattice distortion and local phase transformation,which effectively reduceκby the strong multi-phonon scattering and weak interatomic interactions.Particularly,(Sc_(0.2)Y_(0.2)La_(0.2)Ce_(0.2)Pr_(0.2))_(2)Zr_(2)O_(7)with predictedκbelow 1.59 Wm^(−1)K^(−1)is selected to be verified,which matches well with the ex-perimentalκ=1.69 Wm^(−1)K^(−1)at 300 K and could be further decreased to 0.14 Wm^(−1)K^(−1)at 1473 K.Moreover,the coupling effects of lattice vibrations and charges on heat transfer are revealed by the cross-validations of various models,indicating that the weak bonds with low electronegativity and few bond-ing charge density and the lattice distortion(r∗)identified by cation radius ratio(r A/r B)should be the KPPs to decreaseκefficiently.This work supports an intelligent designing strategy with limited atomic and electronic KPPs to accelerate the development of advanced multi-component HEOs with proper-ties/performance at multi-scales.

关键词： High-entropy oxides Thermal conductivity Pyrochlore Key physical parameter First-Principles

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Engagement of N^(6)-methyladenisine methylation of Gng4 mRNA in astrocyte dysfunction regulated by CircHECW2

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Acta Pharmaceutica Sinica B 2024年第4期14卷 1644-1660页

作者： ying Bai Di Chang Hui ren Minzi Ju Yu Wang Biling Chen Han li Xue liu Daxing li Xinchen Huo Xiaofei Guo Mengze Tong ying Tan Honghong Yao Bing Han Department of Pharmacology Jiangsu Provincial Key Laboratory of Critical Care MedicineSchool of MedicineSoutheast UniversityNanjing 210009China Department of Radiology Zhongda HospitalJiangsu Key Laboratory of Molecular and Functional ImagingMedical School of Southeast UniversityNanjing 210009China Co-Innovation Center of Neuroregeneration Nantong UniversityNantong 226001China Institute of life Sciences Key Laboratory of Developmental Genes and Human DiseaseSoutheast UniversityNanjing 210096China Center for Global Health School of Public HealthNanjing Medical UniversityNanjing 211166China

The N^(6)-methyladenosine(m^(6)A)modification is the most prevalent modification of eukaryotic mRNAs and plays a crucial role in various physiological processes by regulating the stability or function of target mRNAs.Accumulating evidence has suggested that m6A methylation may be involved in the pathological process of major depressive disorder(MDD),a common neuropsychiatric disorder with an unclear aetiology.Here,we found that the levels of the circular RNA HECW2(circHECW2)were significantly increased in the plasma of both MDD patients and the chronic unpredictable stress(CUS)mouse model.Notably,the downregulation of circHECW2 attenuated astrocyte dysfunction and depression-like behaviors induced by CUS.Furthermore,we demonstrated that the downregulation of circHECW2 increased the expression of the methylase WTAP,leading to an increase in Gng4 expression via m^(6)A modifications.Our findings provide functional insight into the correlation between circHECW2 and m^(6)A methylation,suggesting that circHECW2 may represent a potential target for MDD treatment.

关键词： N^(6)-Methyladenosine Depression circHECW2 Astrocyte WTAP Ubiquitination GNG4 Dysfunction

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