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Transfer learning enhanced graph neural network for aldehyde oxidase metabolism prediction and its experimental application

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Acta Pharmaceutica Sinica B 2024年第2期14卷 623-634页

作者： Jiacheng Xiong Rongrong Cui Zhaojun li wei Zhang Runze Zhang Zunyun fu Xiaohong liu Zhenghao li Kaixian Chen Mingyue Zheng Drug Discovery and Design Center State Key Laboratory of Drug ResearchShanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China University of Chinese Academy of Sciences Beijing 100049China College of Computer and Information Engineering Dezhou UniversityDezhou 253023China AI Department Suzhou Alphama Biotechnology Co.Ltd.Suzhou 215000China Shanghai Institute for Advanced Immunochemical Studies and School of Life Science and TechnologyShanghaiTech UniversityShanghai 200031China State Key Laboratory of Pharmaceutical Biotechnology Nanjing UniversityNanjing 210023China

Aldehyde oxidase(AOX)is a molybdoenzyme that is primarily expressed in the liver and is involved in the metabolism of drugs and other ***-mediated metabolism can result in unexpected outcomes,such as the production of toxic metabolites and high metabolic clearance,which can lead to the clinical failure of novel therapeutic *** models can assist medicinal chemists in rapidly evaluating the AOX metabolic risk of compounds during the early phases of drug discovery and provide valuable clues for manipulating AOX-mediated metabolism *** this study,we developed a novel graph neural network called AOMP for predicting AOX-mediated *** integrated the tasks of metabolic substrate/non-substrate classification and metabolic site prediction,while utilizing transfer learning from 13C nuclear magnetic resonance data to enhance its performance on both *** significantly outperformed the benchmark methods in both cross-validation and external *** AOMP,we systematically assessed the AOX-mediated metabolism of common fragments in kinase inhibitors and successfully identified four new scaffolds with AOX metabolism liability,which were validated through in vitro ***,for the convenience of the community,we established the first online service for AOX metabolism prediction based on AOMP,which is freely available at https://***.

关键词： Drugmetabolism Aldehyde oxidase Transferlearning Graph neural network Kinase inhibitor

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Novel PLCZ1 mutation caused polyspermy during in vitro fertilization

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Asian Journal of Andrology 2024年第4期26卷 389-395页

作者： Ke-Ya Tong wei-wei liu li-wei Sun Dong-Yun liu Ye-Zhou Xiang Chong li Lu-wei Chai Ke Chen guo-Ning Huang Jing-Yu li Chongqing Key Laboratory of Human Embryo Engineering Center for Reproductive MedicineWomen and Children’s Hospital of Chongqing Medical UniversityChongqing 400012China Chongqing Clinical Research Center for Reproductive Medicine Center for Reproductive MedicineChongqing Health Center for Women and ChildrenChongqing 400012China.

Failure of oocyte activation,including polyspermy and defects in pronuclear(PN)formation,triggers early embryonic developmental *** studies have shown that phospholipase C zeta 1(PLCZ1)mutations cause failure of PN formation following intracytoplasmic sperm injection(ICSI);however,whether PLCZ1 mutation is associated with polyspermy during in vitro fertilization(IVF)remains ***-exome sequencing(WES)was performed to identify candidate mutations in couples with primary *** sequencing was used to validate the *** PLCZ1-mutated sperm were injected into human and mouse oocytes to explore whether PN formation was *** oocyte activation(AOA)after ICSI was performed to overcome the failure of oocyte *** identified three PLCZ1 mutations in three patients who experienced polyspermy during IVF cycles,including a novel missense mutation c.1154C>T,*** formation failure was observed during the ICSI ***,injection of multiple PLCZ1-mutated sperm induced PN formation,suggesting that the Ca2+oscillations induced by the sperm exceeded the necessary threshold for PN *** after ICSI enabled normal fertilization,and all patients achieved successful *** findings expand the mutational spectrum of PLCZ1 and suggest an important role for PLCZ1 in terms of blocking ***,this study may benefit genetic diagnoses in cases of abnormal fertilization and provide potential appropriate therapeutic measures for these patients with sperm-derived polyspermy.

关键词： AOA PLCZ1 polyspermy pronuclear formation

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EvolveKG:a general framework to learn evolving knowledge graphs

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Frontiers of Computer Science 2024年第3期18卷 43-59页

作者： Jiaqi liu Zhiwen YU Bin guo Cheng DENG Luoyi fu Xinbing WANG Chenghu ZHOU School of Computer Science Northwestern Polytechnical UniversityXi’an 710129China Department of Computer Science Shanghai Jiao Tong UniversityShanghai 200240China Institute of Geographical Science and Natural Resources Research Chinese Academy of SciencesBejjing 100864China

A great many practical applications have observed knowledge evolution,i.e.,continuous born of new knowledge,with its formation influenced by the structure of historical *** observation gives rise to evolving knowledge graphs whose structure temporally grows over ***,both the modal characterization and the algorithmic implementation of evolving knowledge graphs remain *** this end,we propose EvolveKG–a general framework that enables algorithms in the static knowledge graphs to learn the evolving *** quantifies the influence of a historical fact on a current one,called the effectiveness of the fact,and makes knowledge prediction by leveraging all the cross-time knowledge *** novelty of EvolveKG lies in Derivative Graph–a weighted snapshot of evolution at a certain ***,each weight quantifies knowledge effectiveness through a temporarily decaying function of consistency and attenuation,two proposed factors depicting whether or not the effectiveness of a fact fades away with ***,considering both knowledge creation and loss,we obtain higher prediction accuracy when the effectiveness of all the facts increases with time or remains *** four real datasets,the superiority of EvolveKG is confirmed in prediction accuracy.

关键词： knowledge graph evolution modal characterization algorithmic implementation

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Differential distribution of fibrovascular proliferative membranes in 25-gauge vitrectomy for proliferative diabetic retinopathy

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International Journal of Ophthalmology(English edition) 2024年第8期17卷 1462-1468页

作者： Nan Lu Shi-lin Yang Shuo guo Dong-Ni Yang li liu Chun-Hui Fan Ying guo Jian liu wei Zhao Department of Ophthalmology the First Hospital of QinhuangdaoQinhuangdao 066000Hebei ProvinceChina School of Control Engineering Northeastern University at QinhuangdaoQinhuangdao 066004Hebei ProvinceChina

AIM:To analyze the distribution of fibrovascular proliferative membranes(FVPMs)in proliferative diabetic retinopathy(PDR)patients that treated with pars plana vitrectomy(PPV),and to evaluate the outcomes ***:This was a retrospective and cross-sectional *** 25-gauge(25-G)PPV cases operated for PDR from May 2018 to April *** to the FVPMs images outlined after operations,subjects were assigned into three groups:arcade type group,juxtapapillary type group,and central type *** patients were followed up for over one *** characteristics,operation-related variables,postoperative parameters and complications were ***:Among 103 eyes recruited,the FVPMs distribution of nasotemporal and inferiosuperioral was significantly different(both Plicon oil used in most patients,generally combined with tractional retinal detachment(RD)and rhegmatogenous RD,the worst postoperative bestcorrected visual acuity(BCVA)and the highest rates of recurrent RD(all Plitus,preoperative BCVA,and combined with tractional RD and rhegmatogenous RD were significantly associated with BCVA improvement(all P<0.05).Compared with the central type group,the arcade type group had higher rates of BCVA ***:FVPMs are more commonly found in the nasal and inferior mid-peripheral retina in addition to the area of arcade *** 25-G PPV for treating PDR eyes with central FVPM have relatively worse prognosis.

关键词： proliferative diabetic retinopathy fibrovascular proliferative membrane 25-gauge pars plana vitrectomy

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Biomimetic“Gemini nanoimmunoregulators”orchestrated for boosted photoimmunotherapy by spatiotemporally modulating PD-L1 and tumor-associated macrophages

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Acta Pharmaceutica Sinica B 2024年第3期14卷 1345-1361页

作者： Honglin Huang Ningxi li Xiaodan wei Qingzhi li Junhan guo Geng Yang Hong Yang Lulu Cai Yiyao liu Chunhui Wu Department of Pharmacy Personalized Drug Therapy Key Laboratory of Sichuan ProvinceSichuan Provincial People’s Hospitaland School of Life Science and TechnologyUniversity of Electronic Science and Technology of ChinaChengdu 610054China TCM Regulating Metabolic Diseases Key Laboratory of Sichuan Province Hospital of Chengdu University of Traditional Chinese MedicineChengdu 610072China

A novel strategy of not only stimulating the immune cycle but also modulating the immunosuppressive tumor microenvironment is of vital importance to efficient cancer ***,a new type of spatiotemporal biomimetic“Gemini nanoimmunoregulators”was engineered to activate robust systemic photoimmunotherapy by integrating the triple-punch of amplified immunogenic cell death(ICD),tumor-associated macrophages(TAMs)phenotype reprogramming and programmed cell death ligand 1(PD-L1)***“Gemini nanoimmunoregulators”PM@RM-T7 and PR@RM-M2 were constructed by taking the biocompatible mesoporous polydopamine(mPDA)as nanovectors to deliver metformin(Met)and toll-like receptor 7/8 agonist resiquimod(R848)to cancer cells and TAMs by specific biorecognition via wrapping of red blood cell membrane(RM)inlaid with T7or M2 ***/Met@RM-T7(abbreviated as PM@RM-T7)was constructed to elicit an amplified in situ ICD effect through the targeted PTT and effectively stimulated the anticancer ***,PD-L1 on the remaining cancer cells was degraded by the burst metformin to prevent immune ***,mPDA/R848@RM-M2(abbreviated as PR@RM-M2)specifically recognized TAMs and reset the phenotype from M2 to M1 state,thus disrupting the immunosuppressive microenvironment and further boosting the function of cytotoxic T *** pair of sister nanoimmunoregulators cooperatively orchestrated the comprehensive anticancer activity,which remarkably inhibited the growth of primary and distant 4T1 tumors and prevented malignant *** study highlights the spatiotemporal cooperative modalities using multiple nanomedicines and provides a new paradigm for efficient cancer immunotherapy against metastatic-prone tumors.

关键词： Biomimetic immunoregulator Spatiotemporal delivery Targeted photothermal therapy Amplified immunogenic cell death Immunosuppressive tumor microenvironment PD-L1 degradation TAMs phenotype reversion Metastasis inhibition

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weighted Composition Operators That Preserve Frames On weighted Hardy Spaces

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Acta Mathematica Sinica,English Series 2024年第7期40卷 1645-1654页

作者： Ya li Dong Rui liu guo Xiang Lu School of Mathematical Sciences and LPMC Nankai UniversityTianjin300071P.R.China School of Statistics and Mathematics Zhongnan University of Economics and LawWuhan430073P.R.China

In this paper, we characterize weighted composition operators that preserve frames on the weighted Hardy spaces in the unit disk. In particular, we obtain the symbol properties of the bounded invertible weighted composition operators. Moreover, we establish the equivalence between bounded invertible operators and frame-preserving operators. furthermore, we show that weighted composition operator preserves frames if and only if it preserves the Riesz bases property. Additionally,we investigate the weighted composition operators that preserve tight or normalized tight frames on the Dirichlet space.

关键词： weighted composition operators weighted Hardy spaces frames invertible

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Selenium,Type-2 Diabetes,and the Possible Protective Role of Vitamin D

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Biomedical and Environmental Sciences 2024年第6期37卷 661-665页

作者： Runxue Ma Ce liu ling Zhang Jingzhe guo Erkai Zhou ling Zheng li He Xiaobing Shan Yunhui Yu Bin Luo Institute of Occupational Health and Environmental Health School of Public HealthLanzhou UniversityLanzhou 730000GansuChina

Diabetes is a pervasive and serious global health *** to the International Diabetes Federation report,463 million adults worldwide were living with diabetes in 2019,and this number is projected to reach 700 million in... 详细信息

关键词： Diabetes Selenium Vitamin

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Microplastics in sediment of the Three Gorges Reservoir:abundance and characteristics under different environmental conditions

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Journal of Oceanology and limnology 2024年第1期42卷 101-112页

作者： Wang li Bo ZU Yiwei liu Juncheng guo Jiawen li College of River and Ocean Engineering Chongqing Jiaotong UniversityChongqing 400074China Chongqing Research Academy of Ecology and Environmental Sciences Chongqing 401147China

Freshwater microplastic pollution is an urgent issue of global concern,and research on the distribution in reservoirs is *** investigated the microplastic pollution levels in wet sediments collected from the Three Gorges Reservoir,the largest reservoir of *** show that microplastics were ubiquitous in the sediments of the Three Gorges Reservoir,and their abundance ranged from 59 to 276 pp/kg(plastic particles per kg,dry weight).Economic development and total population were important factors affecting the spatial heterogeneity of microplastic abundance,and the contribution of large cities along the reservoir to microplastic pollution should be paid with more *** microplastics were the most abundant type of microplastic particles in reservoir sediments,whereas polystyrene,polypropylene,and polyamide were the main types of *** apparent spatial heterogeneity in morphology and color of microplastics is attributed to different anthropogenic or landbased pollution ***,the accumulation of microplastics near the inlet of tributaries reflects the role of potential contributors of *** importantly,multiple bisphenols(BPs)and heavy metals detected at the microplastic surfaces indicate that microplastics can act as carriers of these pollutants in the environment in the same way as sediments did,which may alter the environmental fate and toxicity of these ***,we conclude that the Three Gorges Reservoir had been contaminated with microplastics,which posed a stress risk for organisms who ingest them along with their associated pollutants(BPs,heavy metals).

关键词： microplastics Three Gorges Reservoir sediment bisphenol heavy metal

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Characteristics and genetic mechanism of the Mesoproterozoic rift system,Ordos Basin,China

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Energy Geoscience 2024年第1期5卷 141-152页

作者： Meng li Xiangbin Yan wei Zhang Yuanling guo Chaoying liu lingling Fan Shuang Yang Petroleum Exploration and Production Research Institute SINOPECBeijing100083China Exploration and Development Research Institute SINOPEC North China CompanyZhengzhouHenan450006China

The Mesoproterozoic rifts are developed in the Ordos Basin located in the western margin of the North China *** on the latest 3D seismic data and previous research results,this study intends to discuss the zonal differential deformation characteristics and genetic mechanism of the Mesoproterozoic rifts in the Ordos ***-trending rifts are developed in the Mesoproterozoic in the south-central Ordos Basin,the main part of which are located near the western margin of the North China ***-trending rifts are developed in the north of the basin,while NW-NNW rifts in the Mesoproterozoic in Hangjinqi *** genetic mechanism of the Mesoproterozoic rifts is related to regional extensional stress field,plate boundary conditions and internal preexisting *** main extensional stress direction strikes NWW-SSE(120°)in the western margin of the North China Plate,based on the forward rift trend of the northern *** Hangjinqi area,the reactivation of the existing NWtrending Wulansu fault and NW-NW-trending Daolao fault,results in dextral shear stress *** boundary between the western margin of the North China Plate and its adjacent plates forms a nearly NS-trending preexisting basement tectonic belt,which intersects with the NWW-SSE(120°)extensional stress at an acute angle of 60°.Therefore,the western margin of the North China Plate is formed by oblique normal faults under oblique *** to the long time span of Columbia Supercontinent breakup(1.8e1.6 Ga),the oblique rift in the south-central Ordos Basin is formed under the continuous oblique extension at the western margin of the North China Plate.

关键词： Columbia Supercontinent Ordos Basin Rift system Mesoproterozoic Genetic mechanism

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Timing of hepatectomy following the Omicron variant infection for vaccinated-patients:A retrospective cohort study

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Hepatobiliary & Pancreatic Diseases International 2024年第5期23卷 515-520页

作者： Wu-Gui Yang Yu-fu Peng Yu-Bo Yang Bo li Yong-Gang wei Fei liu Division of liver Surgery Department of General SurgeryWest China HospitalSichuan UniversityChengdu 610041China

Many previous studies suggested that severe acute respiratory syndrome coronavirus 2(SARS-CoV-2) infection elevated the risk of morbidity and 90-day mortality after operation, especially pulmonary complications [1–7]. Uncertainty about perioperative safety puts off the progress of elective surgery [8]. The Omicron variant has recently become the dominant variant causing prevalence in several countries [9]. Although a high rate of patients with Omicron presented asymptomatic status [10], it is still unclear whether Omicron infection would raise the risk of postoperative complications.

关键词： infection patients elevated

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