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Small-molecule agents for cancer immunotherapy

Acta Pharmaceutica Sinica B 2024年第3期14卷 905-952页

作者： Fang Wang Kai fu Yujue Wang Can Pan Xueping Wang Zeyu Liu Chuan Yang Ying Zheng Xiaopeng Li Yu Lu Kenneth Kin Wah To Chenglai Xia Jianye Zhang zhi Shi Zeping Hu Min Huang Liwu fu State Key Laboratory of Oncology in South China Collaborative Innovation Center for Cancer MedicineGuangdong Esophageal Cancer InstituteGuangdong Provincial Clinical Research Center for CancerSun Yat-sen University Cancer CenterGuangzhou 510060China School of Pharmaceutical Sciences Tsinghua-Peking Center for Life SciencesBeijing Frontier Research Center for Biological StructureTsinghua UniversityBeijing 100084China State Key Laboratory of Drug Research Shanghai Institute of Materia MedicaChinese Academy of SciencesShanghai 201203China Department of Cell Biology&Institute of Biomedicine National Engineering Research Center of Genetic MedicineMOE Key Laboratory of Tumor Molecular BiologyGuangdong Provincial Key Laboratory of Bioengineering MedicineCollege of Life Science and TechnologyJinan UniversityGuangzhou 510632China Guangzhou Municipal and Guangdong Provincial Key Laboratory of Molecular Target&Clinical Pharmacology NMPA and State Key Laboratory of Respiratory DiseaseSchool of Pharmaceutical Sciences and the Fifth Affiliated HospitalGuangzhou Medical UniversityGuangzhou 511436China School of Pharmacy The Chinese University of Hong KongHong Kong 999077China Affiliated Foshan Maternity and Child Healthcare Hospital Southern Medical UniversityFoshan 528000China

Cancer immunotherapy,exemplified by the remarkable clinical benefits of the immune checkpoint blockade and chimeric antigen receptor T-cell therapy,is revolutionizing cancer therapy.They induce long-term tumor regression and overall survival benefit in many types of cancer.With the advances in our knowledge about the tumor immune microenvironment,remarkable progress has been made in the development of small-molecule drugs for immunotherapy.Small molecules targeting PRR-associated pathways,immune checkpoints,oncogenic signaling,metabolic pathways,cytokine/chemokine signaling,and immune-related kinases have been extensively investigated.Monotherapy of smallmolecule immunotherapeutic drugs and their combinations with other antitumor modalities are under active clinical investigations to overcome immune tolerance and circumvent immune checkpoint inhibitor resistance.Here,we review the latest development of small-molecule agents for cancer immunotherapy by targeting defined pathways and highlighting their progress in recent clinical investigations.

关键词： Cancer immunotherapy Small-molecule agents Immune checkpoints Oncogenic signaling Metabolic pathways Cytokine/chemokine signaling Antitumor immunity Tumor immune microenvironment

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Charge regulation by ferromagnetic metal/LiF spin-polarized interface for high-performance Li metal anodes

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Rare Metals 2024年第3期43卷 995-1005页

作者： Ming-Yang Feng Shuang Zhou Yi-Fang Zhang Ya-Ping Wang Chun-Yan fu Jian-Wen Li Yuan-Lang Wan zhi-Jia Zhang Yong Jiang An-Qiang Pan State Key Laboratory of Powder Metallurgy School of Materials Science and EngineeringCentral South UniversityChangsha410083China State Key Laboratory of Separation Membranes and Membrane Processes Tianjin Key Laboratory of Advanced Fibers and Energy StorageSchool of Material Science and EngineeringTiangong UniversityTianjin300387China School of Materials Science and Engineering Hebei University of TechnologyTianjin300130China

The interfacial characteristics of the Li metal anode(LMA)play a crucial role in its overall performance.Despite various materials being applied to modify the interface,a comprehensive understanding of their specific mechanisms remains to be investigated.Herein,we have prepared carbon cloth(CC)frameworks with their surfaces modified using ferromagnetic metal/LiF heterogeneous films(T^(M)-LiF-CC)as the substrate for LMA,which exhibit superior electrochemical performance.Utilizing ferromagnetic Co as a representative example,our study demonstrates that the enhanced performance of Co-LiF-CC,compared to bare CC,is attributed to the spinpolarized interface contributed by the Co/LiF heterostructure.Co and LiF play individual roles in redistributing electrons and Li^(+)to promote homogeneous Li deposition.Co nanoparticles play a crucial role in generating strong surface capacitance by storing electrons in spin-split bands,while LiF,with low surface diffusion barriers,ensures fast transportation of Li^(+).The Co-LiF-CC@Li electrodes deliver long lives of 7400 and 3600 h at 1 and 2 mA·cm^(-2)in symmetric cells,respectively;moreover,they enable full batteries with high and durable capacities,particularly when the N/P ratios are low(3.3 or even 1.7).

关键词： Lithium metal anode Interfacial charge Ferromagnetic metal Lithium fluoride Spin polarization

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Better use of experience from other reservoirs for accurate production forecasting by learn-to-learn method

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Petroleum Science 2024年第1期21卷 716-728页

作者： Hao-Chen Wang Kai Zhang Nancy Chen Wen-Sheng Zhou Chen Liu Ji-fu Wang Li-Ming Zhang zhi-Gang Yu Shi-Ti Cui Mei-Chun Yang China University of Petroleum(East China) 66 Changjiang West RoadQingdao West Coast New AreaQingdao266580ShandongChina University of Calgary 2500 University Dr NWCalgaryT2N 1N4AlbertaCanada Qingdao University of Technology Qingdao266071ShandongChina State Key Laboratory of Offshore Oil Exploitation Beijing100028China CNOOC Research Institute Ltd. Beijing100028China CNPC Tarim Oilfield Branch Company Korla841000XinjiangChina National Engineering Laboratory for Exploration and Development of Low-Permeability Oil and Gas Fields Xi'an710000ShaanxiChina Sinopec Matrix Co. LTDQingdao266000ShandongChina

To assess whether a development strategy will be profitable enough,production forecasting is a crucial and difficult step in the process.The development history of other reservoirs in the same class tends to be studied to make predictions accurate.However,the permeability field,well patterns,and development regime must all be similar for two reservoirs to be considered in the same class.This results in very few available experiences from other reservoirs even though there is a lot of historical information on numerous reservoirs because it is difficult to find such similar reservoirs.This paper proposes a learn-to-learn method,which can better utilize a vast amount of historical data from various reservoirs.Intuitively,the proposed method first learns how to learn samples before directly learning rules in samples.Technically,by utilizing gradients from networks with independent parameters and copied structure in each class of reservoirs,the proposed network obtains the optimal shared initial parameters which are regarded as transferable information across different classes.Based on that,the network is able to predict future production indices for the target reservoir by only training with very limited samples collected from reservoirs in the same class.Two cases further demonstrate its superiority in accuracy to other widely-used network methods.

关键词： Production forecasting Multiple patterns Few-shot learning Transfer learning

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DSAS:A new macromolecular substructure solution program based on the modified phase-retrieval algorithm

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Chinese Physics B 2024年第5期33卷 125-132页

作者：付兴科谭振希耿直刘茜丁玮 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Beijing Yunlu Technology Co. Ltd.Beijing 100161China Beijing Synchrotron Radiation Facility Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808China

Considering the pivotal role of single-wavelength anomalous diffraction(SAD) in macromolecular crystallography,our objective was to introduce DSAS,a novel program designed for efficient anomalous scattering substructure determination.DSAS stands out with its core components:a modified phase-retrieval algorithm and automated parameter tuning.The software boasts an intuitive graphical user interface(GUI),facilitating seamless input of essential data and real-time monitoring.Extensive testing on DSAS has involved diverse datasets,encompassing proteins,nucleic acids,and various anomalous scatters such as sulfur(S),selenium(Se),metals,and halogens.The results confirm DSAS’s exceptional performance in accurately determining heavy atom positions,making it a highly effective tool in the field.

关键词： DSAS single-wavelength anomalous diffraction automated parameters settings phase-retrieval algorithm substructure determination

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Rational design of AgGaS/ZnS/ZnS quantum dots with a near-unity photoluminescence quantum yield via double shelling scheme

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Journal of Materials Science & Technology 2024年第2期169卷 235-242页

作者： H.X.Lu H.Liu Z.Z.fu Y.Y.Chen H.Q.dai Z.Hu W.L.Zhang R.Q.Guo Institute for Electric Light Sources School of Information Science and TechnologyFudan UniversityShanghai 200433China Institute of future Lighting Academy for Engineering and TechnologyFudan UniversityShanghai 200433China Yiwu Research Institute of fudan University YiwuZhejiang 322000China Zhongshan-fudan Joint Innovation Center Zhongshan 528437China

In this study,a two-step method was used to synthesize highly luminescent AgGaS/ZnS/ZnS quantum dots(QDs).In the first step,an inner ZnS shell was formed via a one-pot method,which resulted in a smaller lattice mismatch between the AgGaS core and the outer ZnS shell,thereby facilitating the formation of a thick outer shell.After the two-step shelling process,the synthesized AgGaS/ZnS/ZnS QDs showed an excellent photoluminescence quantum yield(PLQY)of 96.4%with a peak wavelength of 508 nm,repre-senting the highest PLQY reported thus far for AgGaS QDs.furthermore,the effect of halogen ions in Zn precursors on the shelling process was investigated.It was proposed that the capacity of halogen ions to coordinate with the QDs influenced the balance between Zn cation diffusion and ZnS shelling reaction.Specifically,the ZnS shelling reaction was dominant when ZnCl_(2)was employed,while Zn cation diffusion was the dominant process under the I^(−)-rich environment.This work provides insights into the interfacial restructuring during the ZnS shelling and offers a clear map for the tailored synthesis of core/shell QDs.

关键词： AgGaS Quantum dots Photoluminescence Core/shell Alloyed core/shell interface

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Study on improving hematopoietic function of rats with blood deficiency syndrome by Shengxuebao mixture

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Traditional Medicine Research 2024年第8期9卷 35-46页

作者： Yan Shu Hong-Na Liu Yang Zhao Jin-Yi Cao Yue Chen Yi Qiao Hui Guo zhi-fu Yang College of Pharmacy Shaanxi University of Chinese MedicineXianyang 712046China Tsing Hua De Ren Xi’an Happiness Pharmaceutical Co. Ltd.Xi’an 710400China Department of Pharmacy Xijing HospitalFourth Military Medical UniversityXi’an 710000China State Key Laboratory of Oral&Maxillofacial Reconstruction and Regeneration National Clinical Research Center for Oral DiseasesShaanxi Engineering Research Center for Dental Materials and Advanced ManufactureDepartment of PharmacySchool of Stomatologythe Fourth Military Medical UniversityXi’an 710000China

Background:Shengxuebao mixture(SXBM)is a novel herbal drug approved by China State Food and Drug Administration for the treatment of Leukopenia and iron deficiency anemia caused by radiotherapy and chemotherapy.Methods:To explore the mechanism of SXBM in treating blood deficiency syndrome(BDS).Firstly,network pharmacology and in vivo experiments were used to screen candidate targets and important signaling pathways of SXBM,GO functional enrichment and KEGG pathway analysis were performed.Secondly,a BDS rat model was established to verify the results of the analysis of network pharmacological enrichment.Histopathology and routine peripheral blood examination were observed.The expressions of tumor necrosis factor-α,interleukin(IL)-6,HIF-1αand NF-κB were detected by Western blot,and the expressions of IL-6,IL-1βwere detected by ELISA.Results:62 bioactive components,66 potential targets and 131 signaling pathways of BDS were successfully identified by network pharmacology.Molecular docking simulation techniques showed that key targets tumor necrosis factor-α,IL-6,IL-1βcan dock well with crucial components,and the BDS-related signaling pathways HIF-1 and JAK-STAT play a vital role.The combined model experiment of acetylphenylhydrazine and cyclophosphamide showed that the model group had obvious blood deficiency,and the histopathology and blood routine were effectively restored after administration.Our findings indicate that SXBM’s therapeutic effect on BDS primarily involves the mediation of the HIF-1α/NF-κB signaling pathway and the regulation of hematopoietic factor expression.Conclusion:This study not only affirmed the protective properties of SXBM against BDS but also provided insights into a potential mechanism for blood replenishment in the treatment of BDS using SXBM.

关键词： network pharmacology molecular docking technology blood deficiency syndrome hematopoietic factors HIF-1α/NF-κB

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Temperature Dependent Thermal and Elastic Properties of High Entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2):Molecular Dynamics Simulation by Deep Learning Potential

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Journal of Materials Science & Technology 2021年第13期72卷 8-15页

作者： fu-zhi dai Yinjie Sun Bo Wen Huimin Xiang Yanchun Zhou Science and Technology on Advanced functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing100076China

High entropy diborides are new categories of ultra-high temperature ceramics,which are believed promising candidates for applications in hypersonic vehicles.However,knowledge on high temperature thermal and mechanical properties of high entropy diborides is still lacking unit now.In this work,variations of thermal and elastic properties of high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) with respect to temperature were predicted by molecular dynamics simulations.Firstly,a deep learning potential for Ti-Zr-Hf-Nb-Ta-B diboride system was fitted with its prediction error in energy and force respectively being 9.2 meV/atom and 208 meV/A,in comparison with first-principles calculations.Then,temperature dependent lattice constants,anisotropic thermal expansions,anisotropic phonon thermal conductivities,and elastic properties of high entropy(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) from 0℃to 2400℃were evaluated,where the predicted room temperature values agree well with experimental measurements.In addition,intrinsic lattice distortions of(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) were analyzed by displacements of atoms from their ideal positions,which are in an order of 10^(-3) A and one order of magnitude smaller than those in(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))C.It indicates that lattice distortions in(Ti_(0.2)Zr_(0.2)Hf_(0.2)Nb_(0.2)Ta_(0.2))B_(2) is not so severe as expected.With the new paradigm of machine learning potential,deep insight into high entropy materials can be achieved in the future,since the chemical and structural complexly in high entropy materials can be well handled by machine learning potential.

关键词： High entropy diborides Machine learning potential Thermal properties Elastic properties Molecular dynamics

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Theoretical prediction on thermal and mechanical properties of high entropy(Zr(0.2)Hf(0.2)Ti(0.2)Nb(0.2)Ta(0.2))C by deep learning potential

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Journal of Materials Science & Technology 2020年第8期36卷 168-174页

作者： fu-zhi dai Bo Wen Yinjie Sun Huimin Xiang Yanchun Zhou Science and Technology on Advanced functional Composite Laboratory Aerospace Research Institute of Materials&Processing TechnologyBeijing100076China

High entropy materials(HEMs, e.g. high entropy alloys, high entropy ceramics) have gained increasing interests due to the possibility that they can provide challenge properties unattainable by traditional materials. Though a large number of HEMs have emerged, there is still in lack of theoretical predictions and simulations on HEMs, which is probably caused by the chemical complexity of HEMs. In this work,we demonstrate that the machine learning potentials developed in recent years can overcome the complexity of HEMs, and serve as powerful theoretical tools to simulate HEMs. A deep learning potential(DLP) for high entropy(Zr(0.2) Hf(0.2) Ti(0.2) Nb(0.2) Ta(0.2))C is fitted with the prediction error in energy and force being 9.4 me V/atom and 217 me V/?, respectively. The reliability and generality of the DLP are affirmed,since it can accurately predict lattice parameters and elastic constants of mono-phase carbides TMC(TM = Ti, Zr, Hf, Nb and Ta). Lattice constants(increase from 4.5707 ? to 4.6727 ?), thermal expansion coefficients(increase from 7.85×10-6 K^(-1) to 10.58×10-6 K^(-1)), phonon thermal conductivities(decrease from 2.02 W·m-1·K^(-1) to 0.95 W·m-1·K^(-1)), and elastic properties of high entropy(Zr(0.2) Hf(0.2) Ti(0.2) Nb(0.2) Ta(0.2))C in temperature ranging from 0°C to 2400°C are predicted by molecular dynamics simulations. The predicted room temperature properties agree well with experimental measurements, indicating the high accuracy of the DLP. With introducing of machine learning potentials, many problems that are intractable by traditional methods can be handled now. It is hopeful that deep insight into HEMs can be obtained in the future by such powerful methods.

关键词： High entropy ceramics Machine learning potential Thermal properties Mechanical properties Molecular dynamics Simulation

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Review on recent advances of inorganic electrode materials for potassium-ion batteries

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Tungsten 2024年第1期6卷 174-195页

作者： Jian-Zhen Xiong Ze-Cheng Yang Xin-Liang Guo Xi-Ying Wang Chao Geng Zong-fu Sun An-Yong Xiao Quan-Chao Zhuang Ya-Xin Chen zhi-Cheng Ju School of Materials Science and Physics China University of Mining and TechnologyXuzhou 221116China

Rechargeable potassium-ion batteries(PIBs)have great potential in the application of electrochemical energy storage devices due to the low cost,the abundant resources and the low standard reduction potential of potassium.As electrode materials are the key factors to determine the electrochemical performance of devices,relevant research is being carried out to build high-performance PIBs.In recent years,significant progress has been made in the study of the design of inorganic electrode materials.Herein,we review the cathode materials(Prussian blue and its analogues,layered oxides and poly anionic compounds)and the anode materials(antimony-based,selenium-based and bismuth-based compounds).On the basis of previous work,the structural design principles for improving the performance of electrode materials are reasonably summarized.At the same time,the problems that need to be solved in the preparation of electrode materials and the direction of future research and improvement are pointed out.

关键词： Inorganic electrode materials Potassium-ion batteries Cathode materials Anode materials

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Three-Dimensional Growth of Coherent Ferrite in Austenite: A Molecular Dynamics Study

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Acta Metallurgica Sinica(English Letters) 2019年第6期32卷 669-676页

作者： zhi-Peng Sun fu-zhi dai Ben Xu Wen-Zheng Zhang Key Laboratory of Advanced Materials(MOE) School of Materials Science and EngineeringTsinghua UniversityBeijing 100084China Science and Technology of Advanced functional Composite Laboratory Aerospace Research Institute of Materials and Processing TechnologyBeijing 100076China

Coherent second phase often exhibits anisotropic morphology with specifi c orientations with respect to both the second and the matrix phases.As a key feature of microstructure,the morphology of the coherent particles is essential for understanding the second-phase strengthening eff ect in various industrial alloys.This letter reports anisotropic growth of coherent ferrite from austenite matrix in pure iron based on molecular dynamics simulation.We found that the ferrite grain tends to grow into an elongated plate-like shape,independent of its initial confi guration.The fi nal shape of the ferrite is closely related to the misfi t between the two phases,with the longest direction and the broad facet of the plate being,respectively,consistent with the best matching direction and the best matching plane calculated via the Burgers vector content(BVC)method.The strain energy calculation in the framework of Eshelby’s inclusion theory verifi es that the simulated orientation of the coherent ferrite is energetically favorable.It is anticipated that the BVC method will be applicable in analysis of anisotropic growth and morphology of coherent second phase in other phase transformation systems.

关键词： Coherent ferrite Anisotropic growth Molecular dynamics simulation Burgers vector content Eshelby’s inclusion theory

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