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Molecular docking and 3D-QSAR studies of 2-substituted 1-indanone derivatives as acetylcholinesterase inhibitors

Acta Pharmacologica Sinica 2007年第12期28卷 2053-2063页

作者： Liang-liang SHEN,Gui-xia LIU,Yun TANG~2Laboratory of Molecular Modeling and Design,school of pharmacy.east china university of science and technology,shanghai 20023.,china Laboratory of Molecular Modeling and Design School of Pharmacy East China University of Science and Technology Shanghai China

Aim:To explore the binding mode of 2-substituted 1-indanone derivatives withacetylcholinesterase (AChE) and provide hints for the future design of new de-rivatives with higher potency and ***:The GOLD-docking con-formations of the compounds in the active site of the enzyme were used in subse-quent *** highly reliable and predictive three-dimensional quantitativestructure-activity relationship (3D-QSAR) models were achieved by comparativemolecular field analysis (CoMFA) and comparative molecular similarity analysis(CoMSIA) *** predictive capabilities of the models were validated byan external test ***,the stabilities of the 3D-QSAR models were veri-fied by the leave-4-out cross-validation ***:The CoMFA andCoMSIA models were constructed successfully with a good cross-validated coef-ficient (q~2) and a non-cross-validated coefficient (r~2).The q~2 and r~2 obtained fromthe leave-1-out cross validation method were 0.784 and 0.974 in the CoMFA modeland 0.736 and 0.947 in the CoMSIA model,*** coefficient isocontourmaps obtained from these models were compatible with the geometrical and physi-cochemical properties of ***:The contour map demonstrated thatthe binding affinity could be enhanced when the small protonated nitrogen moi-ety was replaced by a more hydrophobic and bulky group with a highly partialpositive *** present study provides a better understanding of the inter-action between the inhibitors and AChE,which is helpful for the discovery of newcompounds with more potency and selective activity.

关键词： molecular docking 3D-QSAR acetylcho-linesterase Alzheimer’s disease

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Conformational re-analysis of(+)-meptazinol:an opioid with mixed anal-gesic pharmacophores

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Acta Pharmacologica Sinica 2006年第9期27卷 1247-1252页

作者： Wei LI~2 Xing-hai WANG~2 Choi-wan LAU~3 Yun TANG~(2,4)Qiong XIE~2 Zhui-bai QIU~(2,5)2 Department of Medicinal Chemistry 3 NMR Laboratory,school of pharmacy,Fudan university,shanghai 200032,china 4 school of pharmacy.east china university of science and technology,shanghai 20023.,china Department of Medicinal Chemistry School of Pharmacy Fudan University Shanghai China NMR Laboratory School of Pharmacy Fudan University Shanghai China school of pharmacy East China University of Science and Technology Shanghai China

Aim:To further investigate the analgesic pharmacophore of(+)-***:Two different opioid pharmacophores,Pharm-Ⅰ and Pharm-Ⅱ,were es-tablished from structures of nine typical opiates and meperidine by using molecu-lar modeling approaches according to their different structure activity relation-ship *** were further validated by a set of conformationally con-strained *** conformers of(+)-meptazinol(Conformer-Ⅰ and Con-former-Ⅱ)detected in solution were then fitted into the pharmacophores,respectively,by Fit Atoms facilities available in SYBYL,a computational modelingtool kit for molecular design and ***:Conformer-Ⅰ fit Pharm-Ⅰ fromtypical opiates ***,Conformer-Ⅱ fit none of these ***,it was found to be similar to another potent analgesic,benzofuro[2,3-c]pyridin-6-ol,whose pharmacophore was suggested to hold the transitional statebetween the two established *** typical analgesics derivedfrom 4-aryl piperidine(eg,meperidine)with one conformer absolutely overwhelming,the(+)-meptazinol exists in two conformers with similar amounts in ***,both conformers can not transform to each other freely in ordinaryconditions based on our NMR ***:(+)-meptazinol was suggestedto be an opioid with mixed analgesic pharmacophores,which may account for thecomplicated pharmacological properties of meptazinol.

关键词： (+)meptazinol opioid analgesics arylpiperidines Conformational Analysis,pharmacophore.

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Novel cyclophilin D inhibitors derived from quinoxaline exhibit highly inhibitory activity against rat mitochondrial swelling and Ca2+ uptake/release

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Acta Pharmacologica Sinica 2005年第10期26卷 1201-1211页

作者： Hong-xia GUO~(2,3), Feng WANG~(2,3), Kun-qian YU~3, Jing CHEN~3, Dong-lu BAI~3, Kai-xian CHEN~3, Xu SHEN~(3,4,5), Hua-liang JIANG~(3,4,5) ~3 Drug Discovery and Design Center, State Key Laboratory of Drug Research, shanghai Institute of Materia Medica, shanghai Institutes for Biologieal sciences Graduate school of the Chinese Academy of sciences, Chinese Academy of sciences, shanghai 201203, china ~4 school of pharmacy, east china university of science and technology shanghai 20023., china Drug Discovery and Design Center State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Shanghai Institutes for Biological Sciences Graduate School of the Chinese Academy of Sciences Shanghai 201203 China.

Aim: To investigate methods for identifying specific cyclophilin D （CypD） inhibitors derived from quinoxaline, thus developing possible lead compounds toinhibit mitochondrial permeability transition （MPT） pore opening. Methods: Kinetic analysis of the CypD/inhibitor interaction was quantitatively performed byusing surface plasmon resonance （SPR） and fluorescence titration （FT） ***50values of these inhibitors were determined by PPIase inhibition activity ***: All the equilibrium dissociation constants （KD） of the seven compoundsbinding to CypD were below 10 μmol/L. The IC50values were all consistent withthe SPR and FT results. Compounds GW2, 5, 6, and 7 had high inhibition activitiesagainst Ca2+-dependent rat liver mitochondrial swelling and Ca2+uptake/*** GW5 had binding selectivity for CypD over CypA. Conclusion: Theagreement between the measured IC50values and the results of SPR and FT suggests that these methods are appropriate and powerful methods for fyingCypD inhibitors. The compounds we screened using these methods （GW1-7） arereasonable CypD inhibitors. Its potent ability to inhibit mitochondrial swelling and the binding selectivity of GW5 indicates that GW5 could potentially be used for inhibiting MPT pore opening.

关键词： cyclophilin quinoxalines surface plasmon resonance mitochondrial permeability transition: fluorescence titration inhibitor

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Molecular dynamics simulations of interaction between protein-tyrosine phosphatase 1B and a bidentate inhibitor

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Acta Pharmacologica Sinica 2006年第1期27卷 100-110页

作者： Gui-xia LIU~(2,3,4) Jin-zhi TAN~2 Chun-ying NIU~2 Jian-hua SHEN~(2,3) Xiao-min LUO~2 Xu SHEN~(2,3) Kai-xian CHEN~2 Hua-liang JIANG~(2,3,4)2 Center for Drug Discovery and Design,State Key Laboratory of Drug Research,shanghai Institute of Materia Medica,shanghai Institutes for Biological sciences,Chinese Academy of sciences,shanghai 201203,china 3.school of pharmacy.east china university of science and technology shanghai 20023.,china Center for Drug Discovery and Design State Key Laboratory of Drug Research Shanghai Institute of Materia Medica Shanghai Institutes for Biological Sciences Chinese Academy of Sciences Shanghai China school of pharmacy East China University of Science and Technology Shanghai China

Aim:To investigate the dynamic properties of protein-tyrosine phosphatase (PTP)1B and reveal the structural factors responsible for the high inhibitory potencyand selectivity of the inhibitor SNA for ***:We performed moleculardynamics (MD) simulations using a long time-scale for both PTP1B and PTP1Bcomplexed with the inhibitor SNA,the most potent and selective PTP1B inhibitorreported to *** trajectories were analyzed by using principal ***:Trajectory analyses showed that upon binding the ligand,theflexibility of the entire PTP1B molecule *** most notable change is themovement of the *** simulation results also indicated that electro-static interactions contribute more to PTP 1B-SNA complex conformation than thevan der Waals interactions,and that Lys41,Arg47,and Asp48 play important rolesin determining the conformation of the inhibitor SNA and in the potency andselectivity of the *** these,Arg47 contributed *** results werein agreement with previous experimental ***:The informationpresented here suggests that potent and selective PTP1B inhibitors can be de-signed by targeting the surface residues,for example the region containing Lys41,Arg47,and Asp48,instead of the second phosphate binding site (besides theactive phosphate binding site).

关键词： molecular dynamics simulation principal component analysis protein-tyrosine phosphatase 1B type 2 diabetes

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An improved approach to the efficient construction of and search operations in motion graphs

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science china(Information sciences) 2012年第5期55卷 1042-1051页

作者： GAO Yan 1,CHEN ZhiHua 2,CHEN MinGang 3 & SHEN Yang 3 1 Software Engineering Institute,east china Normal university,shanghai 200062,china 2 Department of Computer science and Engineering,east china university of science and technology,shanghai 20023.,china 3 Department of Computer science and Engineering,shanghai Jiao Tong university,shanghai 200240,china Software Engineering Institute East China Normal University Shanghai China Department of Computer science and Engineering East China University of Science and Technology Shanghai China Department of Computer science and Engineering Shanghai Jiao Tong University Shanghai China

Motion graphs have been widely used as an effective technique in the synthesis of human *** synthesize well-formed motions,motion graphs require smooth transitions and good ***,the time and costs grow quadratically as the graph size *** this paper,we present a method to set up a hierarchical structure,called a structure *** coarse level of this graph models different motion categories and their transitions,and the fine level mainly captures different motion *** interpolation space method is used to improve the graph connectivity at the fine *** structure guides the establishment of a faster and more realistic graphical *** the building process,this structure also helps with searching the motion graph,by performing a traverse search and placing the findings into a direct look-up table or local search ***,when there is no direct link between the different motions,a navigation map is introduced to conduct an appropriate search path via a series of transition motion *** experimental results indicate that our approach could lower the computation time in construction and searching,while simultaneously providing a richer variety of motion styles.

关键词： motion graph structure table registration curve motion interpolation

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Electrochemical Characteristic of Decarburization Reaction

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International Journal of Minerals,Metallurgy and Materials 1999年第1期13卷 27-30页

作者： Xionggang Lu Fushen Li Lifen Li Kouchih Chou (Applied science school, university of science and technology Beijing, Beijing 100083, china)(Material science and Engineering school, shanghai university, shanghai 200072, china) Applied science school University of Science and Technology Beijing Beijing 100083 China Material science and Engineering school Shanghai University Shanghai 200072 China

The electrochemical mechanism of the reaction between Fe-C melts and CaO-SiO2-Al2O3-FeOx slag systems has been carried out. The experimental results suggest that the final content of carbon in melt increases as the partial oxygen pressure of gas decreases no matter whether there is electronic conductor or not. However, the final content of carbon in the system with electronic conductor is much lower than that without electronic conductor. It can be deduced that the transfer ability of oxygen in slag is dominated by electrons. When an electronic conductor exists, an easy pathway for the electrons is provided and the oxygen transfer rate is accelerated.

关键词： melt-slag reaction decarburization electrochemistry electronic conductor

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Protein Secondary Structure Prediction Using Dynamic Programming

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Acta Biochimica et Biophysica Sinica 2005年第3期37卷 167-172页

作者： Jing ZHAO Pei-Ming SONG Qing FANG Jian-Hua LUO school of Life science & technology,shanghai Jiaotong university,shanghai 200240,china shanghai Center for Bioinformation and technology,shanghai 20023.,china Logistical Engineering university,Chongqing 400016,china school of Life science & technology Shanghai Jiaotong UniversityShanghai 200240 China shanghai Center for Bioinformation and technologyshanghai 20023. China Logistical Engineering universityChongqing 400016 China

In the present paper,we describe how a directed graph was constructed and then searched forthe optimum path using a dynamic programming approach,based on the secondary structure propensity ofthe protein short sequence derived from a training data *** protein secondary structure was thus pre-dicted in this *** average three-state accuracy of the algorithm used was 76.70%.

关键词： directed graph dynamic programming approach protein secondary structure

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Dynamic feedback robust stabilization of nonholonomic mobile robots based on visual servoing

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控制理论与应用（英文版） 2010年第2期8卷 139-144页

作者： Chaoli WANG 1 , Zhenying LIANG 2 , 3 , Qingwei JIA 4 (1.Department of Control science and Engineering, university of shanghai for science and technology, shanghai 200093, china 2.Business school, university of shanghai for science and technology, shanghai 200093, china 3.school of science, Shandong university of technology, Zibo Shandong 255049, china 4.Research & Development Centre, Hitachi Asia Ltd, Hitachi Tower, Singapore 049318) Department of Control science and Engineering University of Shanghai for Science and Technology Shanghai China Business school University of Shanghai for Science and Technology Shanghai China school of science Shandong University of Technology Zibo Shandong China Research & Development Centre Hitachi Asia Ltd Hitachi Tower Singapore

This paper investigates the visual servoing robust stabilization of nonholonomic mobile robots. The calibration of visual parameters is not only complicated, but also needs great consumption of calculated time so that the accurate calibration is impossible in some situations for high requirement of real timing. Hence, it is interesting and important to consider the design of stabilizing controllers for nonholonomic kinematic systems with uncalibrated visual parameters. A novel uncertain model of these nonholonomic kinematic systems is proposed. Based on this model, a stabilizing controller is discussed by using dynamic feedback and two-step techniques. The proposed robust controller makes the mobile robot image pose and the orientation converge to the desired configuration despite the lack of depth information and the lack of precise visual parameters. The stability of the closed loop system is rigorously proved. The simulation is given to show the effectiveness of the presented controllers.

关键词： Nonholonomic system Uncalibrated visual parameters Stabilization Dynamic feedback

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A NOTE ON THE DIPERNA-LIONS FLOWS

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Acta Mathematica Scientia 2011年第5期31卷 1719-1724页

作者：刘昕黄文亮 school of Computer science and technology Huazhong University of Science and Technology Department of Mathematics East China University of Science and Technology

In this note, we give a short proof for the DiPerna-Lions flows associated to ODEs following the method of Crippa and De Lellis [3]. More precisely, assume that [divb] ∈ Ll∞oc（Rd）, ｜b｜/（1 ＋｜x｜ log ｜x｜） ∈ L∞（Rd） and ｜ b｜ φ（｜ b｜） ∈ Ll1oc（Rd）, where φ（r） = log log（r ＋ c）, c 0. Then, there exists a unique regular Lagrangian flow associated with the ODE X˙（t, x） = b（X（t, x））, X（0, x） = x.

关键词： DiPerna-Lions flow Hardy-Littlewood maximal function

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Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)_n clusters

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science china(Physics,Mechanics & Astronomy) 2009年第5期52卷 734-741页

作者： GE GuiXian1, JING Qun1 & LUO YouHua2,3 1 Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi university, Shihezi 832003, china 2 school of science, east china university of science and technology, shanghai 20023., china 3 Institute for Theoretical Physics, Henan university, Kaifeng 475004, china Key Laboratory of Ecophysics and Department of Physics Normal College Shihezi University Shihezi China school of science East China University of Science and Technology Shanghai China Institute for Theoretical Physics Henan University Kaifeng China

Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is mainly induced by a weak atomic polarization. The adsorbed Ag atom only causes charge redistributions of the atoms near itself. The effect of the adsorbed Ag atom on the bonding natures and structural features of Magnesia clusters is minor. Furthermore, the investigations on the first energy difference, fragmentation energies and electron affinities show that the Ag(MgO)4 and Ag(MgO)6 are the most stable among studied clusters.

关键词： Ag (MgO)_n clusters geometries electronic properties

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