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Predictive model of blood-brain barrier penetration of organic compounds

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Acta Pharmacologica Sinica 2005年第4期26卷 500-512页

作者： Xiao-lei MA cheng chen jie yang~2 state key laboratory of pharmaceutical biotechnology,School of life science,nanjing university,nanjing 210093,china state key laboratory of pharmaceutical biotechnology School of Life Science Nanjing University Nanjing China

Aim:To build up a theoretical model of organic compounds for the prediction ofthe activity of small molecules through the blood-brain barrier(BBB)in ***:A training set of 37 structurally diverse compounds was used toconstruct quantitative structure-activity relationship(QSAR)***-lecular and intramolecular solute descriptors were calculated using molecularmechanics,molecular dynamics simulations,quantum chemistry and so *** models were optimized using multidimensional linear regression fitting andstepwise method.A test set of 8 compounds was evaluated using the models aspart of a validation ***:Significant QSAR models(R=0.955,s=0.232)of the BBB penetration of organic compounds were *** penetrationwas found to depend upon the polar surface area,the octanol/water partitioncoefficient,Balaban Index,the strength of a small molecule to combine with themembrane-water complex,and the changeability of the structure of a solute-mem-brane-water ***:The QSAR models indicate that the distribu-tion of organic molecules through BBB is not only influenced by organic solutesthemselves,but also relates to the properties of the solute-membrane-water complex,that is,interactions of the molecule with the phospholipid-rich regions of cellularmembranes.

关键词： blood-brain barrier quantitative structureactivity relationship theoretical models

Predicting MDCK cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis

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Acta Pharmacologica Sinica 2005年第11期26卷 1322-1333页

作者： Li-li chen, Jia YAO, Jian-bo yang, jie yang~2 state key laboratory of pharmaceutical biotechnology, college of life sciences, nanjing university, nanjing 210093, china state key laboratory of pharmaceutical biotechnology College of Life Sciences Nanjing University Nanjing China

Aim: To use membrane-interaction quantitative structure-activity relationship analysis (MI-QSAR) to develop predictive models of partitioning of organic compounds in gastrointestinal cells. Methods: A training set of 22 structurally diverse compounds, whose apparent permeability accross cellular membranes of Madin-Darby canine kidney (MDCK) cells were measured, were used to construct MI-QSAR models. Molecular dynamic simulations were used to determine the explicit interaction of each test compound (solute) with a dimyristoyl-phosphatidyl-cho-line monolayer membrane model. An additional set of intramolecular solute descriptors were computed and considered in the trial pool of descriptors for building MI-QSAR models. The QSAR models were optimized using multidimensional linear regression fitting and the stepwise method. A test set of 8 compounds were evaluated using the MI-QSAR models as part of a validation process. Results: MI-QSAR models of the gastrointestinal absorption process were constructed. The descriptors found in the best MI-QSAR models are as follows: 1) ClogP (the logarithm of the 1-octanol/water partition coefficient); 2) EHOMO(the highest occupied molecular orbital energy); 3) Es(stretch energy); 4) PMY(the principal moment of inertia Y, the inertia along the y axis in the rectangular coordinates; 5) C,(total connectivity); and 6) Enb(the energy of interactions between all of the non-bonded atoms). The most important descriptor in the models is ClogP. Conclusion: Permeability is not only determined by the properties of drug molecules, but is also very much influenced by the molecule-membrane interaction process.

关键词： quantitative structure-activity relationship molecular models organic chemicals artificial membranes cell membrane permeability MDCK cells

Interaction of human fibrinogen receptor (GPIIb-Ⅲa) with decorsin

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Acta Pharmacologica Sinica 2004年第8期 122-130页

作者： jie yang, chen-yang ZHAN, Xian-chi DONG, Kun yang, Fu-xiang WANG state key laboratory of pharmaceutical biotechnology, life science college, nanjing university, nanjing 210093, china

AIM: To build up the structure of human fibrinogen receptor GPⅡb-Ⅲa, subsequently combined with its antagonist decorsin, and to investigate the interaction between decorsin and its receptor GPⅡb-Ⅲa at the molecular level. METHODS: A three-dimensional (3D) molecular model of human fibrinogen receptor GPⅡb-Ⅲa was generated by InsightⅡ, a distance geometry-based homologous modeling package. The structure of human fibrinogen receptor GPⅡb-Ⅲa was built by the InsightⅡ/Homology module using the corresponding of integrin alpha Vbeta.3 (PDB filecode 1JV2) as the template. Then the primary structures were optimized by energy minimization. Subsequently the structural model was docked with its antagonist decorsin (PDB filecode 1dec). RESULTS: A good substrate receptor interaction model was achieved. The interaction sites with decorsin converge at domain 8 (βA domain of β3 subunit) of GPⅡb-Ⅲa. The direct interatomic contacts were made between 16 GPⅡb/Ⅲa residues and 10 decorsin amino-acid residues. T

关键词： platelet glycoprotein GPIIb-Ⅲa complex decorsin drug design

In-situ defect passivation assisted three-step printing of efficient and stable formamidine-lead bromide solar cells

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Journal of Energy Chemistry 2024年第9期96卷 396-405页

作者： Hang yang Tao Zhou Haoyu Cai Wenjian Shen Hao chen Yongjun Liu Juan Zhao Yi-Bing cheng jie Zhong state key laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan 430070HubeiChina Foshan Xianhu laboratory of the Advanced Energy science and Technology Guangdong laboratory Foshan 528216GuangdongChina School of Automobile Engineering Wuhan University of TechnologyWuhan 430070HubeiChina

Perovskite solar cells(PSCs)emerge as the most promising photovoltaics(PV)for their high performance and potential convenient cost-effective production routes comparing to the sophomore PV *** printed PSCs with simplified device architecture and fabrication procedures could further enhance the competitive strength of PSC *** this work,we present an in-situ defect passivation(ISDP)assisted full-printing of high performance formamidine-lead bromide(FAPbBr_(3))*** three rapid printing steps are involved for electron transporting layer(ETL),perovskite and carbon to form a complete solar cell on the low-cost fluorine-doped tin oxide(FTO)***-chain polymer monomethyl ether polyethylene glycol is particularly utilized as the ISDP passivator,leading to conformal coating on the rough FTO and defect passivation for both ETL and perovskite during printing.A high efficiency of 10.85%(certified 10.14%)and a high V_(oc)up to 1.57 V are achieved for the printed *** unencapsulated PSCs maintain above 90%of the initial efficiency after continuously heating at 85℃for 1000 h and over 80%of the efficiency after the maximum power point tracking for 3500 *** fully printed semitransparent PSCs with carbon grids(CGs)show average visible light transmittance over 33%and an efficiency of 8.81%.

关键词： Formamidinium lead bromide Fully printed Lowcosts Carbon electrode Semitransparent

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Construction of LiCl/LiF/LiZn hybrid SEI interface achieving high-performance sulfide-based all-solid-state lithium metal batteries

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science china Chemistry 2024年第6期67卷 1990-2001页

作者： Chaochao Wei Yujie Xiao Zhongkai Wu chen Liu Qiyue Luo Ziling Jiang Lin Li Liang Ming jie yang Shijie cheng Chuang Yu state key laboratory of Advanced Electromagnetic Technology School of Electrical and Electronic EngineeringHuazhong University of Science and TechnologyWuhan430074China School of Chemistry and Chemical Engineering Huazhong University of Science and TechnologyWuhan430074China

Sulfide-based all-solid-state lithium metal batteries(ASSLMBs)have received extensive attention due to their high energy density and high safety,while the poor interface stability between sulfide electrolyte and lithium metal anode limits their ***,a hybrid SEI(LICl/Li F/Li Zn)was constructed at the interface between Li_(5.5)PS_(4.5)Cl_(1.5)sulfide electrolyte and lithium *** Li Cl and Li F interface phases with high interface energy effectively induce the uniform deposition of Li^(+)and reduce the overpotential of Li^(+)deposition,while the Li Zn alloy interface phase accelerates the diffusion of lithium *** synergistic effect of the above functional interface phases inhibits the growth of lithium dendrites and stabilizes the interface between the sulfide electrolyte and lithium *** hybrid SEI strategy exhibits excellent electrochemical performance on symmetric batteries and all-solid-state *** symmetrical cell exhibits stable cycling performance over long duration over 500 h at 1.0 mA cm^(-2).Moreover,the LiNbO_(3)@NCM712/Li_(5.5)PS_(4.5)Cl_(1.5)/Li-10%Zn F_(2)battery exhibits excellent cycle stability at a high rate of 0.5 C,with a capacity retention rate of 76.4%after 350 cycles.

关键词： argyrodite electrolytes ASSLMBs electrochemical stability Li-ZnF_2 anode electrochemical performance

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An experimental study on horizontal well waterflooding in the Cretaceous porous carbonate reservoir of Oman

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Energy Geoscience 2024年第3期5卷 85-92页

作者： jie chen Liang cheng Song Jin Yongli Wang Leiting Shi Geological Exploration and Development Research Institute Chuanqing Drilling Engineering Company LimitedCNPCChengdu 610051China International Nature Gas Technology Support Center CNPCChengdu 610051China Oman Project Company CNPCBeijing 100034China state key laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum UniversityChengdu 610500China

Porous carbonate reservoirs,prevalent in the Middle East,are lithologically dominated by bioclastic limestones,exhibiting high porosity,low permeability,intricate pore structure,and strong *** through horizontal wells is commonly used for exploiting these ***,challenges persist,such as significant uncertainty and complex operational procedures regarding adjustment effects during the *** USH reservoir of the Cretaceous D oilfield,Oman exemplifies typical porous carbonate *** initially underwent depletion drive using vertical wells,followed by horizontal well waterflooding in the late ***,the oilfield is confronted with substantial developmental challenges,involving the understanding of residual oil distribution,effective water cut control,and sustaining oil production since it has entered the late development *** a microscopic visualization displacement system equipped with electrodes,this study elucidated the waterflooding mechanisms and residual oil distribution in the late-stage development of the USH *** results reveal that the reservoir's vertical stacking patterns act as the main factor affecting the horizontal well waterflooding *** water flow channels emerge under varying reservoir stacking patterns,with post-waterflooding residual oil predominantly distributed at the reservoir's top and *** oil recovery can be enhanced by adjusting the waterflooding's flow line and *** findings of this study will provide theoretical insights of waterflooding mechanisms and injection-production adjustments for exploiting other porous carbonate reservoirs in the Middle East through horizontal wells.

关键词： Porous carbonate reservoir Horizontal well waterflooding Microscopic visualization Three-dimensional physical model Waterflooding characteristics

Magnetic emission intensity enhancement for amorphous alloys by constructing a multi-phase structure withα-Fe nanocrystals

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Nano Research 2024年第7期17卷 6630-6637页

作者： Ke Liu Zhi Qin jie Shen Zhi cheng Shiyue You Liang Ma Jing Zhou Wen chen state key laboratory of Advanced Technology for Materials Synthesis and Processing School of Materials Science and EngineeringWuhan University of TechnologyWuhan 430070China Sanya science and Education Innovation Park Wuhan University of TechnologySanya 572024China Hubei Longzhong laboratory Wuhan University of Technology Xiangyang Demonstration ZoneXiangyang 441000China

The perturbation in the magnetic field generated by the rotation or oscillation of magnetic domains in magnetic materials can emit low-frequency electromagnetic waves,which are expected to be used in low-frequency ***,the magnetic emission intensity,defined by the perturbation ability,of current commercially applied amorphous alloys,such as Metglas,cannot meet the application requirements for low-frequency antennas due to the domain motion energy ***,a multi-phase Metglas amorphous alloy was constructed by incorporatingα-Fe nanocrystals using rapid annealing to manipulate the domain *** was found that 3.89 times higher magnetic emission intensity is obtained compared to the pristine due to the synergism of the deformation and displacement ***,the low-frequency magnetic emission performance verification was carried out by preparing magnetoelectric composites as the antenna vibrator by assembling the alloy and macro piezoelectric fiber composites(MFC).Enhancements of magnetic emission intensity are found at 93.3%and 49.2%at the first and second harmonic frequencies compared with the unmodified alloy ***,the approach leads to the development of high-performance communication with a novel standard for evaluation.

关键词： multi-phase amorphous alloys magnetic emission intensity enhancing mechanism magnetic domain pinning theory Jiles-Atherton model analysis

Antigen-induced chimeric antigen receptor multimerization amplifies on-tumor cytotoxicity

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Signal Transduction and Targeted Therapy 2024年第1期9卷 259-270页

作者： Yan Sun Xiu-Na yang Shuang-Shuang yang Yi-Zhu Lyu Bing Zhang Kai-Wen Liu Na Li Jia-chen Cui Guang-Xiang Huang cheng-Lin Liu jie Xu Jian-Qing Mi Zhu chen Xiao-Hu Fan Sai-Juan chen Shuo chen Shanghai Institute of Hematology National Research Center for Translational MedicineState Key Laboratory of Medical GenomicsRuijin Hospital Affiliated to Shanghai Jiao Tong University School of MedicineShanghai 200025China Shanghai Institute for Advanced Immunochemical Studies and School of life science and Technology ShanghaiTech UniversityShanghai 201210China Department of Hematology Second Hospital of Dalian Medical UniversityDalian 116023China National Facility for Protein science Shanghai Shanghai Advanced Research InstituteChinese Academy of SciencesShanghai 201210China Legend Biotech china Nanjing 211112China Shanghai Immune Therapy Institute Shanghai Cancer InstituteState Key Laboratory of Oncogenes and Related GenesRenji Hospital Affiliated to Shanghai Jiao Tong University School of MedicineShanghai 200127China Wondercel biotechnology Shenzhen 518052China

Ligand-induced receptor dimerization or oligomerization is a widespread mechanism for ensuring communication specificity,safeguarding receptor activation,and facilitating amplification of signal transduction across the cellular ***,cell-surface antigeninduced multimerization(dubbed AIM herein)has not yet been consciously leveraged in chimeric antigen receptor(CAR)engineering for enriching T cell-based *** co-developed ciltacabtagene autoleucel(cilta-cel),whose CAR incorporates two B-cell maturation antigen(BCMA)-targeted nanobodies in tandem,for treating multiple *** we elucidated a structural and functional model in which BCMA-induced cilta-cel CAR multimerization amplifies myeloma-targeted T cell-mediated *** analysis of BCMA–nanobody complexes revealed atomic details of antigen–antibody hetero-multimerization whilst analytical ultracentrifugation and small-angle X-ray scattering characterized interdependent BCMA apposition and CAR juxtaposition in ***-induced nanobody CAR multimerization enhanced cytotoxicity,alongside elevated immune synapse formation and cytotoxicity-mediating cytokine release,towards myeloma-derived *** results provide a framework for contemplating the AIM approach in designing next-generation CARs.

关键词： cytotoxicity Antigen elevated

Research on shell-side heat and mass transfer with multi-component in LNG spiral-wound heat exchanger under sloshing conditions

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Petroleum science 2024年第2期21卷 1333-1345页

作者： Xue-Ping Du Guang-Lei Yu Ya-cheng Xu Zhi-jie chen Nai-Liang Li Huan-Guang Wang School of Low-carbon Energy and Power Engineering China University of Mining and TechnologyXuzhou221116JiangsuChina key laboratory of Thermo-Fluid science and Engineering MOEXi'an Jiaotong UniversityXi'an710049ShaanxiChina Xi'an Aerospace Propulsion Test Technology Institute Xi'an710100ShaanxiChina

The spiral-wound heat exchanger(SWHE) is the primary low-temperature heat exchanger for large-scale LNG plants due to its high-pressure resistance, compact structure, and high heat exchange efficiency. This paper studied the shell-side heat and mass transfer characteristics of vapor-liquid two-phase mixed refrigerants in an SWHE by combining a multi-component model in FLUENT software with a customized multicomponent mass transfer model. Besides, the mathematical model under the sloshing condition was obtained through mathematical derivation, and the corresponding UDF code was loaded into FLUENT as the momentum source term. The results under the sloshing conditions were compared with the relevant parameters under the steady-state condition. The shell-side heat and mass transfer characteristics of the SWHE were investigated by adjusting the component ratio and other working conditions. It was found that the sloshing conditions enhance the heat transfer performance and sometimes have insignificant effects. The sloshing condition is beneficial to reduce the flow resistance. The comprehensive performance of multi-component refrigerants has been improved and the improvement is more significant under sloshing conditions, considering both the heat transfer and pressure *** results will provide theoretical support for the research and design of multi-component heat and mass transfer enhancement of LNG SWHE under ocean sloshing conditions.

关键词： Spiral-wound heat exchanger Sloshing conditions Two-phase flow Multi-component Heat and mass transfer

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