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Exploring binding mode for styrylquinoline HIV-1 integrase inhibitors using comparative molecular field analysis and docking studies

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Acta Pharmacologica Sinica 2004年第7期25卷 104-112页

作者： Xiao-hui MA, Xiao-yi ZHANG, Jian-jun TAN, Wei-zu CHEN, Cun-xin WANG2 college of LifeScience and Bioengineering, beijing university of technology, beijing 100022, china college of Life Science and Bioengineering Beijing University of Technology 北京 100022

AIM: To understand pharmacophore properties of styrylquinoline derivatives and to design inhibitors of HIV-1 integrase. METHODS: Comparative molecular field analysis (CoMFA) was performed to analyze three-dimen- sional quantitative structure-activity relationship (3D-QSAR) of styrylquinoline derivatives. Thirty-eight compounds were randomly divided into a training set of 28 compounds and a test set of 10 compounds. The stability of 3D- QSAR models was proved by the analysis of cross-validated and non-cross-validated methods. Moreover, the binding mode of these compounds and integrase was constructed by AutoDock program. RESULTS: The CoMFA model of the training compounds was reasonably predicted with cross-validated coefficient (q2) and conventional (r2) values (up to 0.696 and 0.754). Then the model was validated by the test set. The resulting CoMFA maps visualized structural requirements for the biological activity of these inhibitors. Docking results showed that a carboxyl group at C-7 and a hydroxyl group at C-8 in the quinoline subunit, bound closely to the divalent metal cofactor (Mg2+) around the integrase catalytic site. Moreover, there is a linear correlation between the binding energy of the inhibitors with integrase and their inhibitory effect. CONCLUSIONS: The present study indicated that the CoMFA model together with docking results could give us helpful hints for drug design as well as interpre- tation of the binding affinity between these inhibitors and integrase.

关键词： HIV integrase inhibitors quinolines comparative molecular field analysis AutoDock

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ORDERED WEIGHTED DISTANCE MEASURE

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Journal of Systems Science and Systems Engineering 2008年第4期17卷 432-445页

作者： Zeshui XU~1 Jian CHEN~2 1 School of economics and management,Southeast university,Nanjing,Jiangsu 210096,china 2 School of economics and management,Tsinghua university,beijing,100084,china School of economics and management Southeast University Nanjing Jiangsu China School of economics and management Tsinghua University Beijing China

The aim of this paper is to develop an ordered weighted distance(OWD) measure,which is the generalization of some widely used distance measures,including the normalized Hamming distance, the normalized Euclidean distance,the normalized geometric distance,the max distance,the median distance and the min distance,***,the ordered weighted averaging operator,the generalized ordered weighted aggregation operator,the ordered weighted geometric operator,the averaging operator,the geometric mean operator,the ordered weighted square root operator,the square root operator,the max operator,the median operator and the min operator are also the special cases of the OWD *** methods depending on the input arguments are given to determine the weights associated with the OWD *** prominent characteristic of the OWD measure is that it can relieve(or intensify) the influence of unduly large or unduly small deviations on the aggregation results by assigning them low(or high) *** desirable characteristic makes the OWD measure very suitable to be used in many actual fields,including group decision making,medical diagnosis, data mining,and pattern recognition,***,based on the OWD measure,we develop a group decision making approach,and illustrate it with a numerical example.

关键词： Group decision making ordered weighted distance(OWD) measure aggregation operator

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Phase relationship of complex multi-component system in chromate cleaner production

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Progress in Natural Science:Materials International 2007年第7期17卷 845-850页

作者： Ge Xinlei~1 Wang Xidong~(1,3**) Zheng Shili~2 Zhang Mei~1 Zhang Yi~2 (1.Department of Physical Chemistry,university of Science and technology beijing,beijing 100083,china 2.Institute of Process Engineering,Chinese Academy of Sciences,beijing 100080,china 3.college of Engineering,Peking university,beijing 100871,china) Department of Physical Chemistry University of Science and Technology Beijing Beijing 100083 China college of Engineering Peking University Beijing 100871 China Institute of Process Engineering Chinese Academy of Sciences Beijing 100080 China

The phase relationships of the complex multi-component systems in the liquid-phase oxidization and separation process related with the chromate cleaner production are investigated theoretically and *** phase diagram of main system Fe- Cr2O4-KOH-O2of oxidization process and the relationship of its standard Gibbs free energy change with temperature are calculated.A se- ries of phase diagrams of the separation process at different temperatures,such as K（Na）OH-K（Na）2CrO4-H2O,KOH-KAlO2-H2O, K（Na）OH-K（Na）2CO3-H2O,K（Na）OH-K（Na）HCO3-H2O and K（Na）HCO3-K（Na）2CrO4-H2O have also been *** ex- periments are carried out to verify the calculated *** results showed that the sub-molten salt media are suitable for the oxidization and separation processes;FeCr2O4can be oxidized across a wide range of temperature;K（Na）2CrO4can be separated from K（Na）AlO2system at appropriate temperature and proper concentration;the crystallization of carbonate is easier than that of K（Na）2CrO4.

关键词： chromite chromate system thermodynamics calculation phase diagram

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Empirical likelihood confidence regions of the parameters in a partially linear single-index model

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Science china Mathematics 2005年第10期48卷 1333-1348页

作者： XUE Liugen~1 & ZHU Lixing~2 1. college of Applied Sciences,beijing university of technology,beijing 100022,china 2. Department of Mathematics,Hong Kong Baptist university,Hong Kong,china college of Applied Sciences Beijing University of Technology Beijing China Department of Mathematics Hong Kong Baptist University Hong Kong China

In this paper, a partially linear single-index model is investigated, and three empirical log-likelihood ratio statistics for the unknown parameters in the model are suggested. It is proved that the proposed statistics are asymptotically standard chi-square under some suitable conditions, and hence can be used to construct the confidence regions of the parameters. Our methods can also deal with the confidence region construction for the index in the pure single-index model. A simulation study indicates that, in terms of coverage probabilities and average areas of the confidence regions, the proposed methods perform better than the least-squares method.

关键词： partially linear single-index model, empirical likelihood, confidence region, chi-square distribution, coverage probability.

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Development and application of ergodicity model with FRCM and FLAR for hydrological process

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Science china(Technological Sciences) 2009年第2期52卷 379-386页

作者： WANG HongRui1, FENG QiLei2, LIN Xin3 & ZENG WenYi4 1 college of Water Science, Key Laboratory for Water and Sediment Sciences of the Ministry of Education, beijing Normal university, beijing 100875, china 2 School of Science, beijing Institute of Education, beijing 100011, china 3 School of Mathematical Sciences, beijing Normal university, beijing 100875, china 4 college of Information Science and technology, beijing Normal university, beijing 100875, china college of Water Science Key Laboratory for Water and Sediment Sciences of the Ministry of Education Beijing Normal University Beijing China School of Science Beijing Institute of Education Beijing China School of Mathematical Sciences Beijing Normal University Beijing China college of Information Science and technology Beijing Normal University Beijing China

In this paper, a new ergodic property analysis model of hydrological process is proposed based on fuzzy-rough c-means clustering (FRCM), autocorrelogram, and fuzzy least absolute regression (FLAR). A precipitation time series (1951―2004) from Shanghai Hydrology Station is then analyzed with the model. The results show that the precipitation time series of April, May, June, and September has er-godic property. We conclude that in the long run, the precipitation of April, May, June, and September will not keep decreasing; it will converge to its mean value in some period.

关键词： hydrological process ergodic autocorrelogram fuzzy-rough c-means clustering fuzzy least absolute regression

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Simultaneous variable selection for heteroscedastic regression models

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Science china Mathematics 2011年第3期54卷 515-530页

作者： ZHANG ZhongZhan1 & WANG DaRong2 1college of Applied Sciences, beijing university of technology, beijing 100124, china 2The Pilot college, beijing university of technology, beijing 101101, china college of Applied Sciences Beijing University of Technology Beijing China The Pilot college Beijing University of Technology Beijing China

In this paper, we propose a new criterion, named PICa, to simultaneously select explanatory variables in the mean model and variance model in heteroscedastic linear models based on the model structure. We show that the new criterion can select the true mean model and a correct variance model with probability tending to 1 under mild conditions. Simulation studies and a real example are presented to evaluate the new criterion, and it turns out that the proposed approach performs well.

关键词： variable selection heteroscedastic regression models adjusted profile log-likelihood AIC BIC

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2023 Guideline for the management of hypertension in the elderly population in china

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Journal of Geriatric Cardiology 2024年第6期21卷 589-630页

作者： Hypertension Branch of Chinese Geriatrics Society,beijing Hypertension Association,National Clinical Research Center of the Geriatric Diseases Qi HUA Li FAN Zeng-Wu WANG Jing LI 不详 Xuanwu Hospital Capital Medical UniversityBeijingChina Chinese PLA General Hospital BeijingChina Fuwai Hospital Chinese Academy of Medical Sciences and Peking Union Medical CollegeBeijingChina

Preamble Hypertension is one of the most common chronic diseases and the primary risk factor for stroke,myocardial infarction and even cardiovascular *** than half of the elderly population has high blood *** people are a unique group,and strategies for the prevention,diagnosis,evaluation,and treatment of hypertension in elderly individuals differ significantly from those in the general population.

关键词： hypertension prevention diagnosis

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Finite-dimensional (*)-serial algebras

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Science china Mathematics 2010年第12期53卷 3049-3056页

作者： YAO HaiLou & FAN WeiLi college of Applied Science, beijing university of technology, beijing 100124, china college of Applied Science Beijing University of Technology Beijing China

Let A be a finite-dimensional associative algebra with identity over a field k. In this paper we introduce the concept of (*)-serial algebras which is a generalization of serial algebras. We investigate the properties of (*)-serial algebras, and we obtain suficient and necessary conditions for an associative algebra to be (*)-serial.

关键词： (*)-serial algebras biserial modules uniserial modules

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The Symmetric Banzhaf Value for Fuzzy Games with a Coalition Structure

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International Journal of Automation and computing 2012年第6期9卷 600-608页

作者： Fan-Yong Meng 1 Qiang Zhang 2 1 School of management,Qingdao Technological university,Qingdao 266520,china 2 School of management and economics,beijing Institute of technology,beijing 100081,china School of management Qingdao Technological University Qingdao China School of management and economics Beijing Institute of Technology Beijing China

In this paper,a generalized form of the symmetric Banzhaf value for cooperative fuzzy games with a coalition structure is *** axiomatic systems of the symmetric Banzhaf value are given by extending crisp ***,we study the symmetric Banzhaf values for two special kinds of fuzzy games,which are called fuzzy games with multilinear extension form and a coalition structure,and fuzzy games with Choquet integral form and a coalition structure,respectively.

关键词： Cooperative fuzzy game coalition structure symmetric Banzhaf value multilinear extension Choquet integral.

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Nonlinear dynamics of angle-ply composite laminated thin plate with third-order shear deformation

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Science china(Technological Sciences) 2010年第3期53卷 612-622页

作者： GUO Xiang Ying,ZHANG Wei & YAO MingHui college of Mechanical Engineering,beijing university of technology,beijing 100124,china college of Mechanical Engineering Beijing University of Technology Beijing China

An asymptotic perturbation method is presented based on the Fourier expansion and temporal rescaling to investigate the nonlinear oscillations and chaotic dynamics of a simply supported angle-ply composite laminated rectangular thin plate with parametric and external *** to the Reddy's third-order plate theory,the governing equations of motion for the angle-ply composite laminated rectangular thin plate are derived by using the Hamilton's ***,the Galerkin procedure is applied to the partial differential governing equation to obtain a two-degrees-of-freedom nonlinear system including the quadratic and cubic nonlinear *** equations are utilized to deal with the resonant case of 1:1 internal resonance and primary parametric resonance-1/2 subharmonic ***,the stability analysis is given for the steady-state solutions of the averaged *** on the averaged equation obtained by the asymptotic perturbation method,the phase portrait and power spectrum are used to analyze the multi-pulse chaotic motions of the angle-ply composite laminated rectangular thin *** certain conditions the various chaotic motions of the angle-ply composite laminated rectangular thin plate are found.

关键词： angle-ply composite laminated plate third-order shear deformation theory parametric excitation chaotic motion

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