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Computer-aided molecular design and optimization of potent inhibitors disrupting APC-Asef interaction

Acta Pharmaceutica Sinica B 2024年第6期14卷 2631-2645页

作者： Xuefei Wang Zeqian Du Yuegui Guo Jie Zhong Kun Song Junyuan Wang Jianqiang Yu Xiuyan Yang chen-ying liu Ting Shi Jian Zhang Department of Pathophysiology Key Laboratory of Cell Differentiation and Apoptosis of Chinese Ministry of EducationShanghai Jiao Tong UniversitySchool of MedicineShanghai 200025China Key Laboratory of Protection Development and Utilization of Medicinal Resources in Liupanshan AreaMinistry of EducationPeptide&Protein Drug Research CenterSchool of PharmacyNingxia Medical UniversityYinchuan 750004China State Key Laboratory of Microbial Metabolism Joint International Research Laboratory of Metabolic and Developmental SciencesSchool of Life Sciences and BiotechnologyShanghai Jiao Tong UniversityShanghai 200240China Department of Colorectal and Anal Surgery Xinhua HospitalShanghai Jiao Tong University School of MedicineShanghai 200025China Basic Science Research Center Base(Pharmaceutical Science) Yantai UniversityYantai 264005China Medicinal Chemistry and Bioinformatics Center Shanghai Jiao Tong UniversitySchool of MedicineShanghai 200025China State Key Laboratory of Pharmaceutical Biotechnology Nanjing UniversityNanjing 210023China

Colorectal cancer(CRC)is the second leading cause of cancer mortality *** initial diagnosis,approximately 20%of patients are diagnosed with metastatic CRC(mCRC).Although the APC-Asef interaction is a well-established target for mCRC therapy,the discovery and development of effective and safe drugs for mCRC patients remains an urgent and challenging *** this study,we identified a novel structural scaffold based on MAI inhibitors,the first-in-class APC-Asef inhibitors we reported *** model-driven optimizations of the N-terminal cap and experimental evaluations of inhibitory activity were performed,and 24-fold greater potency was obtained with the best inhibitor compared to the parental *** addition,the cocrystal structure validated that the two-layerπ-πstacking interactions were essential for inhibitor stabilization in the bound ***,in vitro and in vivo studies have demonstrated that novel inhibitors suppressed lung metastasis in CRC by disrupting the APC-Asef *** results provide an intrinsic structural basis to further explore drug-like molecules for APC-Asef-mediated CRC therapy.

关键词： APC-Asef Peptidomimetic Computer-aided molecular design ONIOM model π-πstacking Metastatic colorectal cancer

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Protective effects of ginkgo biloba leaves extract on peroxide-induced oxidative stress damage in PC12 cells

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Neural Regeneration Research 2007年第6期2卷 369-371页

作者： Weiqiang chen Taiping Hu ying liu Department of Pathophysiology Guangdong Pharmaceutical College Guangzhou 510006 Guangdong Province China

BACKGROUND： Extracts of ginkgo biloba leaves （EGB） and its metabolites have been reported to enhance brain function and nerve behavior. It has also been hypothesized that they can protect neurons from oxidative stress. OBJECTIVE： To investigate protective effects of EGB on peroxide （H2O2）-induced oxidative stress damage in PC12 cells. DESIGN： Observational contrast study. SETTING： Department ofPathophysiology, Guangdong Pharmacological College. MATERIALS： EGB was provided by Xi＇an Fujie Biotechnological Development Company; 1640 culture medium, methylthiazolyl tetrazolium （MTT）, trypsin and dimathyl sulfoxide （DMSO） by Sigma Company; PC12 cell strain by Cell Center of Medical College of Zhongshan University; calf serum by Hangzhou Sijiqing Bioengineering Company; lactate dehydrogenase （LDH） kit by Nanjing Jiancheng Bioengineering Research Institute. METHODS： The experiment was carried out in Department of Cell Biology of Guangdong Pharmacological College from June to December 2005. ①Cell culture： PC12 cells were cultured in 1640 medium containing 200 g/L fetal calf serum. The cells were diluted to 1 × 10^7 L^-1 and washed every two days. Those cells were used to experiment until they grew in logarithm on solid wall. ② Grouping and intervention： PC12 cells （1 × 10^8L^-1） were plated in 96-well plates with the density of 200 μ L/hole and divided into three groups： normal control group （routinely adding media）, H2O2 group （treating with media and H2O2 for 20 hours） and EGB group （adding media, 100μmol/L EGB and 100 μmol/L H2O2）. ③ MTT assay： PC12 cells （1 × 10^8L^-1） were plated in 96-well plates and divided into three groups with 8 holes for each group. Under sterile condition, cells were added with 5 g/L MTT （100μL） and cultured for 4 hours. And then, 200 μ L DMSO fluid was added and shaken for 30 minutes until blue crystal products formed were dissolved soundly ④ Experimental evaluation： Absorbance （A） at 630 nm was measured and LDH activity was measured at the same

关键词： PC12 cell H2O2: extracts of ginkgo biloba leaves

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Effects of dimethyl ether and ethanol additions on soot transition in ethylene counterflow diffusion flames

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Science China(Technological Sciences) 2024年第4期67卷 1094-1112页

作者： GUO LinGe ying YaoYao chen chen ZHAO Xuan liu Dong MIIT Key Laboratory of Thermal Control of Electronic Equipment School of Energy and Power EngineeringNanjing University of Science and TechnologyNanjing 210094China Advanced Combustion Laboratory School of Energy and Power EngineeringNanjing University of Science and TechnologyNanjing 210094China

This paper investigates the effect of blending dimethyl ether(DME)and ethanol on the soot transition periods in ethylene counterflow diffusion flames by using a novel optical diagnostic *** soot critical transition point in different conditions is identified experimentally and *** kinds of flames are carried out to gain the soot critical transition point in counterflow diffusion flames by changing oxygen fraction(Xo)and changing volume flow rates of fuel and oxidizer(Qv).The red-green-blue(RGB)ratio method is used to precisely identify the soot critical transition point,and chemical kinetic simulations are performed to analyze the detailed reaction *** results show that compared to the ethylene flame,the soot critical transition point occurs at a higher Xoand a lower Qvwhen DME or ethanol is *** addition of DME and ethanol can inhibit soot formation,due to the degree of soot formation reaction being lower than the degree of the oxidation reaction in the blending flames.

关键词： optical diagnosis sooting tendency counterflow diffusion flame dimethyl ether ethanol

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Single-Ni-atoms on nitrogenated humic acid based porous carbon for CO_(2) electroreduction

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Frontiers of Chemical Science and Engineering 2024年第5期18卷 37-47页

作者： Delei Yu ying chen Yao chen Xiangchun liu Xianwen Wei Ping Cui Anhui Key Laboratory of Coal Clean Conversion&Utilization School of Chemistry and Chemical EngineeringAnhui University of TechnologyMa’anshan 243002Chin

tWe proposed a facile synthesis of single-Ni-atom catalysts on low-cost porous carbon using a calcina-tion method at the temperatures of 850-1000°C,which were used for CO_(2) electrochemical reduction to *** porous carbon was prepared by carbonizing cheap and abundant humic *** structural characterizations of the as-synthesized catalysts and their electrocatalytic performances were *** results showed that the single-Ni-atom catalyst activated at 950°C showed an optimum catalytic performance,and it reached a CO Faradaic efficiency of 91.9% with a CO partial current density of 6.9 mAcm^(-2)at-0.9 V *** hydrogen electrode(RHE).Additionally,the CO Faradaic efficiency and current density of the optimum catalyst changed slightly after 8 h of continuous operation,suggesting that it possessed an excellent *** structure-activity relations indicate that the variation in the CO_(2) electroche-mical reduction performance for the as-synthesized catalysts is ascribed to the combined effects of the increase in the content of pyrrolic N,the evaporation of Ni and N,the decrease in pore volume,and the change in graphitization degree.

关键词： CO_(2) electroreduction single-Ni-atom cataly-sts humic acid based porous carbon

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Impact and mechanism of bisphosphonate depressant 1-hydroxypropane-1,1-diphosphonic acid on flotation decalcification of dolomite-rich magnesite ore

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International Journal of Mining Science and Technology 2024年第7期34卷 1017-1032页

作者： Wengang liu Xudong chen Wenbao liu Naixu Zhang Yong Mao ying Guo School of Resources&Civil Engineering Northeastern UniversityShenyang 110819China

Given the depletion of high-quality magnesite deposits and the rising demand for high-end magnesium materials,the separation and utilization of high-calcium magnesite ores have become ***,the similar surface properties and solubility of semi-soluble salt-type minerals,pose significant challenges for the utilization of dolomite-rich magnesite *** this study,1-hydroxypropane-1,1-di phosphonic acid(HPDP)was identified for the first time as a high-performance depressant for *** tests,including contact angle measurements,ζ potential analysis,X-ray photoelectron spectroscopy,and atomic force microscopy,were conducted to elucidate the interfacial interaction mechanisms of HPDP on the surfaces of the two minerals at different ***,molecular modeling calculations were used to detail the spatial matching relationship between HPDP and the crystal faces of the two *** was emphasized that HPDP specifically adsorbed onto the dolomite surface by forming calcium phosphonate,ensuring that the dolomite surface remained hydrophilic and ***,it was found that the adsorption strength of HPDP on the mineral surfaces depended on the activity of the metal sites and their spatial *** findings provide a theoretical foundation for the molecular design of flotation reagents for high-calcium magnesite ores.

关键词： Depressant Interfacial mechanism Magnesite Dolomite DFT Decalcification

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Efficient reduction and adsorption of Cr(Ⅵ)using FeCl_(3)-modified biochar:Synergistic roles of persistent free radicals and Fe(Ⅱ)

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Journal of Environmental Sciences 2024年第3期137卷 626-638页

作者： Shujie Hu chengshuai liu Hongling Bu Manjia chen ying-heng Fei 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 State Key Laboratory of Environmental Geochemistry Institute of GeochemistryChinese Academy of ScienceGuiyang 550081China School of Environment Science and Engineering Guangzhou UniversityGuangzhou 510006China College of Resources and Environment Chongqing SchoolUniversity of Chinese Academy of SciencesChongqing 400714China School of Environmental Science and Engineering Guangdong University of TechnologyGuangzhou 510006China

Transition metal iron and persistent free radicals(PFRs)both affect the redox properties of biochar,but the electron transfer relationship between them and the coupling reduction mechanism of Cr(Ⅵ)requires further *** untangle the interplay between iron and PFRs in biochar and the infuences on redox properties,FeCl_(3)-modified rice husk biochar(FBCs)was prepared and its reduction mechanism for Cr(Ⅵ)without light was *** FBCs had higher surface positive charges,oxygen-containing functional groups,and PFRs compared with pristine rice husk biochar(BC).Phenoxyl PFRs with high electrondonating capability formed in *** pronounced electron paramagnetic resonance signals showed that the PFRs preferred to form at lower Fe(Ⅲ)*** a high concentration of Fe(Ⅲ)would be reduced to Fe(Ⅱ)and consumed the formed *** kinetics and X-ray photoelectron spectroscopy analysis indicated that the FBCs effectively enhanced the Cr(Ⅵ)removal efficiency by 1.54-8.20 fold and the Cr(Ⅵ)reduction efficiency by 1.88-9.29 fold compared to those of *** quenching and competitive reductant addition experiments revealed that the higher Cr(Ⅵ)reduction performance of FBCs was mainly attributed to the formed PFRs,which could contribute to~74.0%of Cr(Ⅵ)reduction by direct or indirect electron *** PFRs on FBCs surfaces could promote the Fe(Ⅲ)/Fe(Ⅱ)cycle through single electron transfer and synergistically accelerate~52.3%of Cr(Ⅵ)*** study provides an improved understanding of the reduction mechanism of iron-modified biochar PFRs on Cr(Ⅵ)in environments.

关键词： Biochar Iron-modification Cr(Ⅵ) Electron transfer Reduction mechanism

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Stable hydrogen-bonded organic frameworks and their photo-and electro-responses

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Nano Research 2024年第8期17卷 7675-7699页

作者： ying Hou Xin-Song Huang Sheng-Hao Gong chen liu Yangyang liu Tian-Fu liu State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of SciencesFuzhou 350002China University of Chinese Academy of Sciences Beijing 100049China Department of Chemistry and Biochemistry California State UniversityLos AngelesCalifornia 90032USA College of Chemistry and Materials Science Fujian Normal UniversityFuzhou 350007China

Hydrogen-bonded organic frameworks(HOFs)are a recent class of porous materials that have garnered considerable research interest owing to their distinctive *** can be constructed through judicious selection of H-bonding motifs,which are further enforced by other weak intermolecular interactions such asπ–πstacking,van der Waals forces,and framework *** advantage of these interactions,we can expand the functional field of HOFs by introducing active ***,researchers have made substantial advancements in using HOFs for chemical sensing,catalysis,proton conduction,biological applications,and *** low bonding energy of H-bonds allows for precise control over the concentration of ligands in solvents,forming diverse HOF *** varied structures offer significant advantages for producing HOFs with photo-responsive and electro-responsive ***,the presence of H-bonds in HOFs results in their inherent lower stability compared to metal-organic frameworks(MOFs)and covalent-organic frameworks(COFs)formed via coordination and covalent bonds,*** a result,the pursuit of stable and innovative HOF materials with novel functional sites remains an ongoing *** review provides an overview of recent research progress in the development of new strategies for stable HOF synthesis and applications of HOFs with stimuli-responsive *** first classified all synthetic methods reported to date and discussed the stable HOFs synthesized,as well as their unique properties and *** addition,we summarized the applications of HOFs utilizing their synergistic responses to external stimuli,including photo,electrical,pressure,and chemical *** systematically reviewed stable HOF synthesis and applications,which may lead to a deeper understanding of the structure–activity relationship for these materials and guide future HOF design.

关键词： stable hydrogen-bonded organic frameworks(HOFs) photo-response electro-response photoelectric synergistic response

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Effect of nano-carbon black content on wetting phenomenon of molten steel and alumina-carbon ceramic filter substrates

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Journal of Iron and Steel Research International 2024年第8期31卷 1900-1913页

作者： Jin-wen Song Wen Yan Zhe chen ying liu Shao-song Hong The State Key Laboratory of Refractories and Metallurgy Wuhan University of Science and TechnologyWuhan 430081HubeiChina National-provincial Joint Engineering Research Center of High Temperature Materials and Lining Technology Wuhan University of Science and TechnologyWuhan 430081HubeiChina Jiangsu Sheng Nai New Materials Co. Ltd.Taizhou 225503JiangsuChina

The effect of nano-carbon black content(O,8 and 12 wt.%)on the wettability of molten steel on Al_(2)O_(3)-C substrates was investigated by the sessile drop wetting method at 1500℃ under argon *** the beginning of the wetting experiment,the contact angle decreased with the increase in nano-carbon black *** the wetting experiment progressed,FeAl_(2)0_(4) layer and sheet Al_(2)O_(3) layer were found at the interface between the molten steel and the Al_(2)O_(3)-C substrates with O and 8 wt.% nano-carbon black content,and the contact angle deceased with *** the content of nano-carbon black was 12 wt.%,a large number of nano-Al_(2)O_(3) whiskers were observed,which made the contact angle between the molten steel and Al_(2)O_(3)-C substrate become *** on the scanning electron microscope and energy dispersive spectrometry results,the formation mechanism of FeAl2O4 layer and Al_(2)O_(3) layer and the interfacial reaction mechanism were proposed.

关键词： Contact angle Nano-carbon black Al_(2)O_(3)-C substrate Molten steel Interfacial reaction

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Power Quality Disturbance Identification Basing on Adaptive Kalman Filter andMulti-Scale Channel Attention Fusion Convolutional Network

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Energy Engineering 2024年第7期121卷 1865-1882页

作者： Feng Zhao Guangdi liu Xiaoqiang chen ying Wang School of Automation and Electrical Engineering Lanzhou Jiaotong UniversityLanzhou730070China

In light of the prevailing issue that the existing convolutional neural network(CNN)power quality disturbance identification method can only extract single-scale features,which leads to a lack of feature information and weak anti-noise performance,a new approach for identifying power quality disturbances based on an adaptive Kalman filter(KF)and multi-scale channel attention(MS-CAM)fused convolutional neural network is *** and composite-disruption signals are generated through *** adaptive maximum likelihood Kalman filter is employed for noise reduction in the initial disturbance signal,and subsequent integration of multi-scale features into the conventional CNN architecture is *** multi-scale features of the signal are captured by convolution kernels of different sizes so that the model can obtain diverse feature *** attention mechanism(ATT)is introduced to adaptively allocate the extracted features,and the features are fused and selected to obtain the new main *** Softmax classifier is employed for the classification of power quality ***,by comparing the recognition accuracy of the convolutional neural network(CNN),the model using the attention mechanism,the bidirectional long-term and short-term memory network(MS-Bi-LSTM),and the multi-scale convolutional neural network(MSCNN)with the attention mechanism with the proposed *** simulation results demonstrate that the proposed method is higher than CNN,MS-Bi-LSTM,and MSCNN,and the overall recognition rate exceeds 99%,and the proposed method has significant classification accuracy and robust classification *** achievement provides a new perspective for further exploration in the field of power quality disturbance classification.

关键词： Power quality disturbance kalman filtering convolutional neural network attention mechanism

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Harmonic State Space Based Impedance Modeling and Virtual Impedance Based Stability Enhancement Control for LCC-HVDC Systems

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Journal of Modern Power Systems and Clean Energy 2024年第1期12卷 287-298页

作者： Yifeng liu Xiaoping Zhou Quan chen Hanhang Yin Lerong Hong Hao Tian ying chen Siyuan Li the College of Electrical and Information Engineering Hunan UniversityChangsha 410082China the Zhejiang Magtron Intelligent Technology Limited Cooperation Jiaxing 314000China the State Grid Qianjiang Electric Power Company Qianjiang 433100China

Line commutated converter based high-voltage direct-current(LCC-HVDC)transmissions are prone to harmonic oscillation under weak *** modeling is an effective method for assessing interaction ***,this paper proposes an improved calculation method for the DC voltage and AC currents of commutation stations to address the complex linearization of the commutation process and constructs an overall harmonic state-space(HSS)model of an *** on the HSS model,the closed-loop AC impedances on the LCC-HVDC sending and receiving ends are then derived and *** impedance characteristics of the LCC-HVDC are then analyzed to provide a physical explanation for the harmonic oscillation of the *** effects of the grid strength and control parameters on system stability are also *** improve the impedance characteristics and operating stability of the LCC-HVDC system,a virtual impedance based stability enhancement control is proposed,and a parameter design method is considered to ensure satisfactory phase margins at both the sending and receiving ***,simulation results are presented to verify the validity of the impedance model and virtual impedance based stability enhancement control.

关键词： Line commutated converter based high-voltage direct-current(LCC-HVDC)transmission harmonic state space stability analysis harmonic oscillation virtual impedance

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