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General expert consensus on the application of network pharmacology in the research and development of new traditional Chinese medicine drugs

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Chinese Journal of Natural Medicines 2025年第2期23卷 129-142页

作者： Shao li wei Xiao Institute of TCM-X/MOE Key Laboratory of Bioinformatics Bioinformatics Division BNRist/Department of Automation Tsinghua University State Key Laboratory on Technologies for Chinese Medicine Pharmaceutical Process Control and Intelligent Manufacture Jiangsu Kanion Pharmaceutical Co. Ltd.

The research and development of new traditional Chinese medicine(TCM) drugs have progressively established a novel system founded on the integration of TCM theory, human experience, and clinical trials(termed the “Three Combinations”). However, considering TCM's distinctive features of “syndrome differentiation and treatment” and “multicomponent formulations and complex mechanisms”, current TCM drug development faces challenges such as insufficient understanding of the material basis and the overall mechanism of action and an incomplete evidence chain system. Moreover, significant obstacles persist in gathering human experience data, evaluating clinical efficacy, and controlling the quality of active ingredients, which impede the innovation process in TCM drug development. Network pharmacology, centered on the “network targets” theory, transcends the limitations of the conventional“single target” reductionist research model. It emphasizes the comprehensive effects of disease or syndrome biological networks as targets to elucidate the overall regulatory mechanism of TCM prescriptions. This approach aligns with the holistic perspective of TCM, offering a novel method consistent with TCM's holistic view for investigating the complex mechanisms of TCM and developing new TCM drugs. It is internationally recognized as a “next-generation drug research model”. To advance the research of new tools, methods, and standards for TCM evaluation and to overcome fundamental, critical, and cutting-edge technical challenges in TCM regulation, this consensus aims to explore the characteristics, progress, challenges, applicable pathways, and specific applications of network pharmacology as a new theory, method, and tool in TCM drug development. The goal is to enhance the quality of TCM drug research and development and accelerate the efficiency of developing new TCM products.

关键词： Expert consensus Network pharmacology Research and development of new traditional Chinese medicine drugs

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Auxiliary-field Monte Carlo method for frustrated spin systems

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Chinese Physics B 2025年第2期34卷 118-122页

作者： Ning Cai Yuan Gao wei li Yang Qi State Key Laboratory of Surface Physics and Department of Physics Fudan UniversityShanghai 200433China School of Physics Beihang UniversityBeijing 100191China Institute of Theoretical Physics Chinese Academy of SciencesBeijing 100190China Peng Huanwu Collaborative Center for Research and Education Beihang UniversityBeijing 100191China

We extend a semiclassical numerical method, bosonic auxiliary-field Monte Carlo, to quantum spin systems. This method breaks the lattice into clusters, solves each cluster precisely and couples them with classical auxiliary fields through classical Monte Carlo simulation. We test the method with antiferromagnetic spin models in one-dimensional chains, square lattices and triangular lattices, and obtain reasonable results at finite temperatures. This algorithm builds a bridge between classical Monte Carlo method and quantum methods. The algorithm can be improved with either progress in classical Monte Carlo sampling or the development of quantum solvers, and can also be further applied to systems with different lattices or interactions.

关键词： Monte Carlo quantum many-body system frustrated magnets

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Efficacy and Safety of Zihua Wenfei Zhisou Granule in Treatment of Postinfectious Cough: A Multicenter, Randomized, Double-Blind, Placebo-Controlled, Phase Ⅱ Clinical Trial

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Chinese Journal of Integrative Medicine 2025年第1期31卷 3-10页

作者： li Ting liU Xue-mei YANG Mei WU Yan-qing liU wei MAO Bing JIANG Hong-li Division of Pulmonary Medicine Department of Internal MedicineInstitute of Integrated Traditional Chinese and Western MedicineWest China HospitalSichuan UniversityChengdu610041China Department of Pulmonary Diseases State Key Laboratory of Biotherapy of ChinaWest China HospitalSichuan UniversityChengdu610041China

Objective: To evaluate the efficacy and safety of Chinese medicine(CM) Zihua Wenfei Zhisou Granule(ZWZG) in postinfectious cough(PIC) patients with CM syndrome of wind-cold invading Fei(Lung,WCIF). Methods: This is a multicenter, randomized, double-blind, parallel-group, placebo-controlled phase Ⅱclinical trial. PIC patients with WCIF syndrome were recruited from the Respiratory Departments in 6 hospitals across China between March 2019 and December 2020. Eligible patients were randomly assigned to group A(ZWZG-matched placebo 15 g), group B(active ZWZG 15 g), and group C(active ZWZG 10 g plus ZWZGmatched placebo 5 g) in a 1:1:1 ratio. All medications were taken orally 3 times daily for 14 consecutive days. The primary outcomes were cough relief rate and cough disappearance rate. The secondary outcomes included time to cough relief, time to cough disappearance, and changes in cough symptom score(CSS), cough Visual Analog Scale(VAS) value, Cough-Specific Quality of life Questionnaire(CQLQ) score, and CM syndrome score from baseline(day 0) to post-treatment(day 14). Adverse events(AEs) in each group were recorded. Results: A total of 198 patients were included in the full analysis set(FAS) and safety analysis set(SS), while 183 were enrolled in the per-protocol analysis set(PPS). In the FAS population, the cough relief rate was 47.76%, 90.77% and 84.85%in groups A, B, and C, respectively;while the cough disappearance rate was 31.34%, 72.31% and 68.18%,respectively. The cough relief rates and cough disappearance rates in groups B and C were significantly higher than group A(Plief and cough disappearance in groups B and C were shorter than group A(Pline to post-treatment in CSS during daytime and nighttime as well as VAS(Pline to post-treatment in CQLQ and CM syndrome

关键词： postinfectious cough Zihua Wenfei Zhisou Granule randomized controlled trial Chinese medicine

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Achieving further refinement of grain structure and improvement of mechanical properties in Al-12Si-4Cu-2Ni-1Mg alloy by Al-Ti-C-B master alloy addition and deep cryogenic treatment

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China Foundry 2025年第1期22卷 75-82页

作者： lin-fei Xia Wen-bo li Zuo-shan wei Yu-ying Wu Xiang-fa liu China Key Laboratory for liquid-Solid Structural Evolution and Processing of Materials Ministry of EducationShandong UniversityJinan 250061China Shandong Key Laboratory of Advanced Aluminum Materials and Technology Binzhou Institute of TechnologyBinzhou 256600ShandongChina

Near-eutectic Al-Si alloys are widely used in automotive manufacturing due to their superior wear resistance and high temperature *** of high Si content,the grain refinement of near-eutectic Al-Si alloy has been a problem for many *** this study,the effect of deep cryogenic treatment(DCT)on the microstructure and mechanical properties of Al-12Si-4Cu-2Ni-Mg alloy with addition of Al-Ti-C-B master alloy was fully *** show that the average grain size of the alloy is greatly reduced from 0.92 mm to 0.50 mm,and the eutectic Si and Al7Cu4Ni precipitates are spheroidized and refined in Al-12Si-4Cu-2Ni-Mg after DCT for 24 h and aging *** these changes of microstructures result in a significant increment of about 22.5%in elongation and a slight enhancement of about 6.8%in tensile ***,the refinement of microstructure also significantly improves the fatigue life of the alloy.

关键词： deep cryogenic treatment near-eutectic Al-Si master alloy microstructure mechanical properties

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Double[5]carbohelicene:facile synthesis,chiroptical properties,isomerization study,and lasing application

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Science China Chemistry 2025年第1期68卷 233-240页

作者： Peipei liu Yantong li Meng-Xiang Wu Hao kang Xiao-li Zhao lin Xu linlin liu Xiaodong li Junfeng Fang Zhiwei Fang Ya Cheng Hai-Bo Yang Huakang Yu Xueliang Shi State Key Laboratory of Petroleum Molecular&Process Engineering Shanghai Key Laboratory of Green Chemistry and Chemical ProcessesSchool of Chemistry and Molecular EngineeringEast China Normal UniversityShanghai 200062China School of Physics and Optoelectronics South China University of TechnologyGuangzhou 510640China School of Physics and Electronic Science Engineering Research Center of Nanophotonics&Advanced InstrumentMinistry of EducationEast China Normal UniversityShanghai 200241China State Key Laboratory of Precision Spectroscopy School of Physics and Electronic ScienceEast China Normal UniversityShanghai 200241China Institute of Polymer Optoelectronic Materials&Devices State Key Laboratory of Luminescent Materials&DevicesSouth China University of TechnologyGuangzhou 510640China

Double carbohelicenes have attracted considerable attention due to their aesthetic structures,distinctπ-conjugation extension,inherent chirality,and intriguing optical and electronic ***,the concise de novo synthesis of a new double[5]carbohelicene 1 together with its chiroptical properties,isomerization process and lasing application is presented.1 was synthesized by a simple protocol involving the formation of a 6,6′-bipentacene as the key *** is worth noting that1 existed as two diastereomers 1-PP/MM and 1-PM,which were successfully isolated and unambiguously confirmed by Xray *** optical resolution of the racemic 1-PP/MM was successfully achieved by chiral-phase highperformance liquid chromatography(HPLC),and 1-PP and 1-MM were characterized by circular ***,it was found that 1-PP/MM could be completely isomerized to 1-PM upon heating,and the detailed thermodynamics and kinetics of the isomerization process were systematically investigated.1-PM exhibited deep-red luminescence with emission maximum at 723 nm and fluorescence quantum yield as high as 32.95%.Consequently,we can showcase the lasing application of 1-PM by doping with epoxy resin to assemble a bottle microlaser spontaneously,which the lasing wavelength is 796.6 nm at a threshold of 0.8 m J cm^(-2).We believe that our studies,including the facile synthesis methodology,detailed isomerization studies,and lasing application,will shed some light on the design and synthesis of novel carbohelical systems with more functions.

关键词： double carbohelicene optical resolution organic laser isomerization X-ray diffraction

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Pyrrolic nitrogen coordinated Ni^(2+) dual-atom catalyst for boosting CO_(2) electroreduction

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Science China Chemistry 2025年第2期68卷 570-579页

作者： Zhi-wei Chen Hong-Juan Wang Chang liu Xiu-li Lu Tong-Bu Lu MOE International Joint Laboratory of Materials Microstructure Institute for New Energy Materials and Low Carbon TechnologiesSchool of Materials Science and EngineeringTianjin University of TechnologyTianjin 300384China

Nitrogen-doped carbon materials have been widely used for the constructions of single-atom catalysts,while the effect of different species of doped nitrogen on the catalytic activity of CO_(2) electroreduction has rarely been *** we found that pyrrolic-N coordinated Ni2+catalysts display much higher electrocatalytic CO_(2)-to-CO activity and selectivity than the corresponding pyridinic-N coordinated low valent Ni^((0–+2))catalysts,and pyrrolic-N coordinated Ni2 dual-atoms catalyst of Ni2/N-CNTs exhibits the best electrocatalytic performance,with over 90%Faradaic efficiencies in a broad potentials from−0.6 to−1.2 V *** hydrogen electrode,as well as an outstanding CO specific current of 56.2 A/mgNi and high turnover frequency of 6.2×10^(4) h^(−1),over 7-times higher than those of pyridinic-N coordinated Ni *** results indicate the weak electron-donor nature of pyrrolic-N facilitates the generation of a reduced active site at low overpotential for boosting CO_(2) *** functional theory calculations reveal that the reaction free energy for the*COOH formation on pyrrolic-N coordinated Ni catalysts are lower than those on pyridinic-N coordinated Ni catalysts,and a H_(2)Oadsorbed Ni_(2)/N-CNTs displays the optimized reaction free energy for both*COOH formation and CO desorption,which derive the best catalytic performance.

关键词： dual-atom catalyst CO_(2) electroreduction synergistic catalysis pyrrolic-N pyridinic-N

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CoTCPP integrates with BiOBr microspheres for improved solar-driven CO_(2)reduction performance

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Green Energy & Environment 2025年第1期10卷 193-202页

作者： lina li Yi Zhang Gaopeng liu Tiange wei Junze Zhao Bin Wang Mengxia Ji Yuanbin She Jiexiang Xia Huaming li School of Chemistry and Chemical Engineering Institute for Energy ResearchJiangsu University301 Xuefu RoadZhenjiang212013China State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology College of Chemical EngineeringZhejiang University of TechnologyHangzhou310014China

CO_(2) photoreduction into carbon-based chemicals has been considered as an appropriate way to alleviate the energy issue and greenhouse ***,the 5,10,15,20-tetra(4-carboxyphenyl)porphyrin cobalt(II)(CoTCPP)has been integrated with BiOBr microspheres and formed the CoTCPP/BiOBr *** as-prepared CoTCPP/BiOBr-2 composite shows optimized photocatalytic performance for CO_(2) conversion into CO and CH_(4) upon irradiation with 300 W Xe lamp,which is 2.03 and 2.58 times compared to that of BiOBr,*** introduced CoTCPP significantly enhanced light absorption properties,promoted rapid separation of photogenerated carriers and boosted the chemisorption of CO_(2) *** metal Co^(2+) at the center of the porphyrin molecules also acts as adsorption center for CO_(2) molecules,accelerating the CO_(2) conversion into CO and CH_(4).The possible mechanism of CO_(2) photoreduction was explored by in-situ FT-IR *** work offers a new possibility for the preparation of advanced photocatalysts.

关键词： BiOBr CoTCPP CO_(2)photoreduction Carriers transfer CO_(2)adsorption-activation

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Enantioselective copper-catalyzed dearomative borylative cyclization of indoles and mechanistic insights

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Science China Chemistry 2025年第2期68卷 670-678页

作者： Yanfei li Xuetao li Zheng Zhang Yiliang Zhang Xiuping Yuan Jianjun Yin Simin Wang wei Guan Qian Zhang Tao Xiong Jilin Province Key Laboratory of Organic Functional Molecular Design&Synthesis Department of ChemistryNortheast Normal UniversityChangchun 130024China Institute of Functional Material Chemistry Department of ChemistryNortheast Normal UniversityChangchun 130024China State Key Laboratory of Organometallic Chemistry Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China School of Chemistry and Chemical Engineering Harbin Normal UniversityHarbin 150025China

Alicyclic nitrogen heterocycles,such as enantioenriched polycyclic fused[1,2-a]indoline derivatives,are widespread in natural products,agrochemicals and pharmaceutical *** methods predominantly rely on the recent emerging Heck-type catalytic asymmetric dearomatization(CADA)protocol,wherein noble palladium catalysts commonly necessitate the form arylPd species-triggered these *** contrast,a more sustainable base metal catalysis paradigm through alkyl metal species disrupting the aromaticity,that is,the utilization of challenging asymmetric Csp3–Csp3 bond formation entry to such important chiral densely functionalized polycyclic molecular scaffolds,remains an elusive ***,we report the first copper-catalyzed dearomative borylative cyclization of indoles under mild reaction conditions,affording an array of valuable Bpin-containing pyrrolo-fused[1,2-a]indolines bearing four consecutive stereogenic centers with excellent enantioand *** synthetic potential was documented via an array of useful *** functional theory(DFT)calculation studies elucidated the origin of the chemo-,regio-,enantio-and diastereoselectivities of this conversion.

关键词： copper catalysis dearomatization borylative cyclization indoles DFT calculations

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Advances in regional-scale crop growth and associated process modeling

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Science China Earth Sciences 2025年第3期68卷 653-668页

作者： Wenfeng liU Yawei BAI Taisheng DU Mengxue li Hong YANG Shichao CHEN Chuanbin liANG Shaozhong kang State Key Laboratory of Efficient Utilization of Agricultural Water Resources China Agricultural University National Field Scientific Observation and Research Station on Efficient Water Use of Oasis Agriculture in Wuwei of Gansu Province Center for Agricultural Water Research in China China Agricultural University 2w2e Environmental Consulting GmbH

In the context of global change, ensuring national food security and achieving sustainable development of agricultural production systems have become major challenges worldwide. To address these issues, regional-scale crop growth and associated process(CROP-AP) models, with their robust simulation and predictive capabilities, have emerged as important tools for studying a wide range of issues relating to agricultural production at river basin, national, and even global scales. Here, we provide a systematic review of the advances of regional-scale CROP-AP models. First, regional-scale CROP-AP models are categorized based on model characteristics: statistical models, crop growth models, hydrology-crop coupling models, and ecosystem models. The origin, development, principle, structure, and application of each model type are introduced. Then, the main functions of regional-scale CROP-AP models are critically reviewed from five aspects: crop yield prediction, crop water consumption, agricultural non-point source pollution, greenhouse gas emissions, and climate change impact and ***, the future development trends and research priorities of regional-scale CROP-AP models are explored from six key perspectives: model validation and calibration, the ability to simulate the coupling of crop physiology and human activities,enhancing model scalability, multi-model ensembles, data and code sharing, and the integration of artificial intelligence. This review aims to provide comprehensive references and insights for the further development and application of large-scale, high-precision CROP-AP models.

关键词： Regional scale Crop model Biophysical processes Model functions Global change

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Single-cell sequencing reveals the features of adaptive immune responses in the liver of a mouse model of dengue fever

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Animal Models and Experimental Medicine 2025年第1期8卷 30-43页

作者： Yizhen Yuan Qian Chen Zhe li Fangzhou Cai Dan li wei Wang National Center of Technology Innovation for Animal Model State Key Laboratory of Respiratory Health and MultimorbidityKey Laboratory of Pathogen Infection Prevention and Control(Peking Union Medical College)Ministry of EducationNHC Key Laboratory of Comparative MedicineInstitute of Laboratory Animal ScienceChinese Academy of Medical Sciences(CAMS)&Peking Union Medical College(PUMC)BeijingChina

Background:Dengue fever,an acute insect-borne infectious disease caused by the dengue virus(DENV),poses a great challenge to global public *** involve-ment is the most common complication of severe dengue and is closely related to the occurrence and development of ***,the features of adaptive immune responses associated with liver injury in severe dengue are not ***:We used single-cell sequencing to examine the liver tissues of mild or se-vere dengue mice model to analyze the changes in immune response of T cells in the liver after dengue virus infection,and the immune interaction between macrophages and T *** cytometry was used to detect T cells and macrophages in mouse liver and blood to verify the single-cell sequencing ***:Our result showed CTLs were significantly activated in the severe liver injury group but the immune function-related signal pathway was *** rea-son may be that the excessive immune response in the severe group at the late stage of DENV infection induces the polarization of macrophages into M2 type,and the macrophages then inhibit T cell immunity through the TGF-βsignaling *** ad-dition,the increased proportion of Treg cells suggested that Th17/Treg homeostasis was disrupted in the livers of severe liver injury ***:In this study,single-cell sequencing and flow cytometry revealed the characteristic changes of T cell immune response and the role of macrophages in the liver of severe dengue fever *** study provides a better understanding of the pathogenesis of liver injury in dengue fever patients.

关键词： adaptive immunity dengue fever model liver injury single-cell sequencing

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