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Improving Sensitivity of Enzyme to Organophosphorous Compounds by Combining Experiment and Theory Methods

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Chemical Research in Chinese Universities 2012年第4期28卷 707-711页

作者： WANG Yue-xi WANG Ye han wei-wei FENG Yan Key Laboratory for Molecular Enzymology and Engineering Ministry of EducationJilin UniversityChangchun 130012P.R.China State Key Laboratory of Microbial Metabolism College of Life Science and BiotechnologyShanghai Jiaotong UniversityShanghai 200240P.R.China

In this paper,we compared the sensitivities of AFEST（a thermophilic esterase from the archaea Archaeoglobus fulgidus） and acetylcholinesterase（AChE） towards five organophosphorus compounds（OPs） by means of molecular docking,and found that only the docking energy between AFEST and dichlorvos is lower than that between AChE and *** the docking model of AFEST and dichlorvos,Arg43 was found to play an important role in the interaction between AFEST and dichlorvos by means of stabilizing the *** mutant R43S was constructed,the IC 50（the concentration required to reduce virus-induced cytopathicity by 50% is estimated as 50% inhibitory concentration） of which to dichlorvos was lower than that of the wild type AFEST by a factor of 1.56,indicating the enhanced sensitivity of mutant R43S to *** of theory with experiment,we have obtained important structure-function information of AFEST,which will be helpful to the further studies of esterase.

关键词： Organophosphorus compound Thermophilic esterase Docking Mutagenesis Inhibition

Insight into Substrate Preference of Two Chimeric Esterases by Combining Experiment and Molecular Simulation

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Chemical Research in Chinese Universities 2013年第3期29卷 533-537页

作者： ZHOU Xiao-li han wei-wei ZHENG Bai-song FENG Yan Key Laboratory for Molecular Enzymology and Engineering Ministry of Education Jilin University Changchun 130012 P. R. China State Key Laboratory of Microbial Metabolism College of Life Science and Biotechnology Shanghai Jiaotong University Shanghai 200240 P. R. China

Better understanding of the relationship between the substrate preference and structural module of esterases is helpful to novel enzyme development. For this purpose, two chimeric esterases AAM7 and PAR, constructed via domain swapping between two ancient thermophilic esterases, were investigated on their molecular simulation（including homology modeling, substrates docking and substrate binding affinity validation） and enzymatic assay（specific activities and activation energies calculating）. Our results indicate that the factors contributing to the substrate preference of many enzymes especially the broad-specificity enzymes like esterases are multiple and complicated, the substrate binding domains or binding pockets are important but not the only factor for substrate preference.

关键词： Substrate preference Docking Chimeric enzyme Thermophilic esterase

Modeling Study of the Impact of Heterogeneous Reactions on Dust Surfaces on Aerosol Optical Depth and Direct Radiative Forcing over East Asia in Springtime

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Atmospheric and Oceanic Science Letters 2011年第6期4卷 309-315页

作者： LI Jia-wei han Zhi-wei Key Laboratory of Regional Climate-Environment Research for Temperate East Asia （RCE-TEA） Institute of Atmospheric PhysicsChinese Academy of Sciences Beijing 100029 China

The spatial distributions and interannual variations of aerosol concentrations, aerosol optical depth （AOD）, aerosol direct radiative forcings, and their responses to heterogeneous reactions on dust surfaces over East Asia in March 2006-10 were investigated by utilizing a regional coupled climate-chemistry/aerosol model. Anthropogenic aerosol concentrations （inorganic ＋ carbonaceous） were higher in March 2006 and 2008, whereas soil dust reached its highest levels in March 2006 and 2010, resulting in stronger aerosol radiative forcings in these periods. The domain and five-year （2006-10） monthly mean concentrations of anthropogenic and dust aerosols, AOD, and radiative forcings at the surface （SURF） and at the top of the atmosphere （TOA） in March were 2.4 μg m 3 13.1 lag m^-3, 0.18, -19.0 W m^-2, and -7.4 W m^-2, respectively. Heterogeneous reactions led to an increase of total inorganic aerosol concentration; however, the ambient inorganic aerosol concentration decreased, resulting in a smaller AOD and weaker aerosol radiative forcings. In March 2006 and 2010, the changes in ambient inorganic aerosols, AOD, and aerosol radiative forcings were more evident. In terms of the domain and five-year averages, the total inorganic aerosol concentrations increased by 13.7% （0.17 μg m^-3） due to heterogeneous reactions, but the ambient inorganic aerosol concentrations were reduced by 10.5% （0.13 lag m-3）. As a result, the changes in AOD, SURF and TOA radiative forcings were estimated to be -3.9% （-0.007）, -1.7% （0.34 W m^-2）, and -4.3% （0.34 W m^-2）, respectively, in March over East Asia.

关键词： heterogeneous reaction aerosol concentra- tion aerosol optical depth radiative forcing East Asia

Using Homology Modeling, Molecular Dynamics and Molecular Docking Techniques to Identify Inhibitor Binding Regions of Somatostatin Receptor 1

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Chemical Research in Chinese Universities 2013年第1期29卷 139-143页

作者： LAN Hai-nan WANG Yue-xi ZHENG Ming-zhu han wei-wei ZHENG Xin College of Animal Science and Technology Jilin Agricultural University Changchun 130118 P. R. China Key Laboratory for Molecular Enzymology and Engineering Ministry of Education Jilin University Changchun 130012 P. R. China

The G protein coupled receptor（GPCR）, one of the members in the superfamily, which consists of thousands of integral membrane proteins, exerts a wide variety of physiological functions and responses to a large portion of the drug targets. The 3D structure of somatostatin receptor I（SSTR1） was modeled and refined by means of homology modeling and molecular dynamics simulation. This model was assessed by Verify-3D and Vadar, which confirmed the reliability of the refined model. The interaction between the inhibitor cysteamine, somatostatin（SST） and SSTR1 was investigated by a molecular docking program, Affinity. The binding module not only showed the crucial residues involved in the interaction, but also provided important information about the interaction between SSTR1 on the one hand and ligands on the other, which might be the significant evidence for the structure-based design.

关键词： Somatostatin receptor 1 Homology modeling Docking

Impact of CHFa Plasma Treatment on A1GaN/GaN HEMTs Identified by Low-Temperature Measurement

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Chinese Physics Letters 2014年第4期31卷 189-192页

作者： DU Yan-Dong han wei-Hua YAN wei YANG Fu-Hua Engineering Research Center of Semiconductor Integrated Technology Institute of Semiconductors Chinese Academy of Sciences Beijing 100083

We investigate the impact of CHFa plasma treatment on the performance of AIGaN/GaN HEMT （F-HEMT） by a temperature-dependent measurement in the thermal range from 6 K to 295 K. Tlle temperature dependence of the transconductance characteristics in F-HEMT declares that the Coulomb scattering and the optical phonon scattering are effectively enhanced by the fluorine ions in the A1GaN layer. The fluorine ions not only provide immobile negative charges to deplete 2DEG, but also enhance the Schottky barrier height of the metal gate. Thermal activation of the carrier traps induced by CHF3 plasma for F-HEMT contributes to the negative shift of the threshold voltage by -3.4mV/℃ with the increasing temperature. The reverse gate-leakage current of F-HEMT is decreased by more than two-order magnitude in comparison with that of conventional A1GaN/GaN HEMT （C-HEMT） without fluorine ions.

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分子对接和动力学模拟提高嗜热蛋白酶PhpI的活力

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高等学校化学学报 2013年第3期34卷 628-633页

作者：詹冬玲高楠韩葳葳冯雁吉林大学分子酶学工程教育部重点实验室长春130012 吉林农业大学食品科学与工程学院长春130118 中国科学院长春应用化学研究所长春130022

通过分子对接和动力学模拟对嗜热蛋白酶的分子进行改造,确定蛋白酶PH1704(PhpI)定点突变残基,并通过分子生物学实验进行验证.突变体K43C的蛋白酶活力提高了5.8倍.分子动力学模拟结果表明,经过8 ns的动力学模拟后,K43C突变体二级结构由... 详细信息

通过分子对接和动力学模拟对嗜热蛋白酶的分子进行改造,确定蛋白酶PH1704(PhpI)定点突变残基,并通过分子生物学实验进行验证.突变体K43C的蛋白酶活力提高了5.8倍.分子动力学模拟结果表明,经过8 ns的动力学模拟后,K43C突变体二级结构由野生型的S2片层(F11-E12-D13)变成环状结构.E12和K43均是活性位点的重要残基,这种变化将导致活性位点的柔性增强,有利于催化反应的发生.

关键词：嗜热蛋白酶PhpI 分子对接动力学模拟定点突变

Brain region-specific roles of brain-derived neurotrophic factor in social stress-induced depressive-like behavior

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Neural Regeneration Research 2025年第1期20卷 159-173页

作者： Man han Deyang Zeng wei Tan Xingxing Chen Shuyuan Bai Qiong Wu Yushan Chen Zhen wei Yufei Mei Yan Zeng Brain Science and Advanced Technology Institute Wuhan University of Science and TechnologyWuhanHubei ProvinceChina Geriatric Hospital Affiliated to Wuhan University of Science and Technology WuhanHubei ProvinceChina School of Public Health Wuhan University of Science and TechnologyWuhanHubei ProvinceChina

Brain-derived neurotrophic factor is a key factor in stress adaptation and avoidance of a social stress behavioral *** studies have shown that brain-derived neurotrophic factor expression in stressed mice is brain region–specific,particularly involving the corticolimbic system,including the ventral tegmental area,nucleus accumbens,prefrontal cortex,amygdala,and *** how brain-derived neurotrophic factor participates in stress processing in different brain regions will deepen our understanding of social stress *** this review,we discuss the expression and regulation of brain-derived neurotrophic factor in stress-sensitive brain regions closely related to the pathophysiology of *** focused on associated molecular pathways and neural circuits,with special attention to the brain-derived neurotrophic factor–tropomyosin receptor kinase B signaling pathway and the ventral tegmental area–nucleus accumbens dopamine *** determined that stress-induced alterations in brain-derived neurotrophic factor levels are likely related to the nature,severity,and duration of stress,especially in the above-mentioned brain regions of the corticolimbic ***,BDNF might be a biological indicator regulating stress-related processes in various brain regions.

关键词： amygdala chronic mild stress chronic social defeat stress corticolimbic system depression hippocampus medial prefrontal cortex nucleus accumbens social stress models ventral tegmental area

Effects of trimetazidine on atrial structural remodeling and platelet activation in dogs with atrial fibrillation

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Chinese Medical Journal 2009年第18期122卷 2180-2183页

作者： han wei LI wei-min ZHOU Hong-yan HUO Hong wei Na DONG Guo CAO Yong ZHOU Guo YANG Shu-sen Department of Cardiology First Clinical College of Harbin Medical University Harbin Heilongjiang 150001 China

Atrial fibrillation （AF） is one of the most common .arrhythmias in clinical practice. AF results in electrophysiological alterations which involve increased atrial effective refractory period and atrial effective refractory period dispersion, reduced rate adaptation of atrial effective refractory period, and slowed atrial conduction. These variances promote their own maintenance-AF begets AF.1 Previous study suggested that Ca^2＋ overload and metabolic derangement contributed to electrophysiological remodeling in AF. However, we did not demonstrate a persistent disturbance in energy metabolism during AF in our previous study,

关键词： atrialfibrillation structural remodeling thrombosis trimetazidine

Stiffness-tunable biomaterials provide a good extracellular matrix environment for axon growth and regeneration

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Neural Regeneration Research 2025年第5期20卷 1364-1376页

作者： Ronglin han Lanxin Luo Caiyan wei Yaru Qiao Jiming Xie Xianchao Pan Juan Xing Department of Pathophysiology School of Basic Medical SciencesSouthwest Medical UniversityLuzhouSichuan ProvinceChina Department of Medicinal Chemistry School of PharmacySouthwest Medical UniversityLuzhouSichuan ProvinceChina

Neuronal growth, extension, branching, and formation of neural networks are markedly influenced by the extracellular matrix—a complex network composed of proteins and carbohydrates secreted by cells. In addition to providing physical support for cells, the extracellular matrix also conveys critical mechanical stiffness cues. During the development of the nervous system, extracellular matrix stiffness plays a central role in guiding neuronal growth, particularly in the context of axonal extension, which is crucial for the formation of neural networks. In neural tissue engineering, manipulation of biomaterial stiffness is a promising strategy to provide a permissive environment for the repair and regeneration of injured nervous tissue. Recent research has fine-tuned synthetic biomaterials to fabricate scaffolds that closely replicate the stiffness profiles observed in the nervous system. In this review, we highlight the molecular mechanisms by which extracellular matrix stiffness regulates axonal growth and regeneration. We highlight the progress made in the development of stiffness-tunable biomaterials to emulate in vivo extracellular matrix environments, with an emphasis on their application in neural repair and regeneration, along with a discussion of the current limitations and future prospects. The exploration and optimization of the stiffness-tunable biomaterials has the potential to markedly advance the development of neural tissue engineering.

关键词： alginate axon growth biomaterials extracellular matrix neural repair neurons neuroregeneration polyacrylamide polydimethylsiloxane stiffness