检索结果-南通市图书馆

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

引用

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

来源：

同方期刊数据库评论

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

QSPR Studies on the Octanol/water Partition Coefficient (lgK_(ow)) of Substituted Anilines with 2D and 3D Methods

引用

Chinese Journal of Structural Chemistry 2013年第3期32卷 387-395页

作者：李小林刘红玲王遵尧于红霞 State Key Laboratory of Pollution Control and Resource Reuse School of the EnvironmentNanjing University

Octanol/water partition coefficient （Kow） is a crucial property for evaluating the environmental behavior and fate of organic compound. Herein, some quantitative structure-property relationship （QSPR） studies were performed to estimate and predict the lgK ow of substituted anilines. 2D method （multiple linear regression, MLR） and 3D method （comparative molecular field analysis, CoMFA） were applied in this study. Successful 2D and 3D models yielded the correlation coefficient （R2） values of 0.981 and 0.966 and the Leave-One-Out （LOO） cross-validated correlation coefficient （q2） values of 0.933 and 0.820, respectively. The developed models have a highly predictive ability in both internal and external validation. In addition, the results were interpreted in terms of physical and chemical meanings of descriptors and field contribution maps. It showed that the steric and electrostatic properties are the primary factors that govern the lgK ow of substituted anilines. The information obtained from the QSPR models would be helpful to the interpretation of structural features pertinent to the lgK ow of substituted anilines, which may be helpful in estimating the organic compounds＇ potential harm to the environment.

关键词： octanol/water partition coefficient substituted anilines quantitative structure- property relationship multiple linear regression comparative molecular field analysis

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

CoMFA Model and molecular Design of Anti-excitatory Activity for Benzodiazepinooxazole Derivatives against Mice

引用

Chinese Journal of Structural Chemistry 2021年第8期40卷 1075-1081,971页

作者：朱利兰秦正龙冯长君 Department of Physical Education Guangdong Industry PolytechnicGuangzhou 510300China College of Chemistry and Materials Science Jiangsu Normal UniversityXuzhou 211116China School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

A 3D-QSAR study was conducted to analyze the anti-excitatory activity(p E)of benzodiazepinooxazole derivatives to mice by the comparative molecular field analysis(CoMFA)*** the 54 active molecules,a training set of 46 compounds was randomly selected to construct the CoMFA model;the remaining compounds,together with template molecule(No.54)and two newly designed molecules constitute a test set of 17 compounds to validate the *** obtained cross-validation coefficient(R_(cv)^(2)),the non-cross validation coefficient(R^(2)),and the test value F of the CoMFA model for training set are 0.516,0.899,and 57.57,*** model was used to predict the activities of all compounds in the training and testing sets,and the results indicated that the model had good correlation,strong stability and good *** on the 3D contour maps,eight novel benzodiazepinooxazole derivatives with higher anti-excitatory activity were ***,the effectiveness of these novel benzodiazepinooxazole derivatives is still needed to be verified by the experimental results.

关键词： benzodiazepinooxazole derivative mice anti-excitatory activity 3D-QSAR comparative molecular field analysis

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Study on the Biological Activity of 3-Aroyl-5-substituted Thiophene Derivatives Based on the CoMFA Method

引用

Chinese Journal of Structural Chemistry 2020年第11期39卷 1978-1984页

作者： FENG Hui FENG Chang-Jun CAO Jing-Pei Key Laboratory of Coal Processing and Efficient Utilization(Ministry of Education) Xuzhou 221116China School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

A three-dimensional quantitative structure-activity relationship(3 D-QSAR) study was conducted to analyze the A1 AR density(Bmax) of 56 3-aroyl-5-substituted thiophene derivatives(ASTDs) in human A1 Chinese hamster ovary(hA1 CHO) membranes by the comparative molecular field analysis(CoMFA) method. A training set of 45 compounds was used to establish the predictive model, which was verified by the test set of 17 compounds containing template molecule and 5 newly designed molecules. The cross-validation(R2 cv) and non-cross-validation(R2) coefficients of the training set were 0.655 and 0.959, respectively. The model was used to predict the activities of the compounds of the training and test sets, and the results indicated that the models had strong stability and good prediction ability. According to model analysis, the contribution of steric and electrostatic fields was 51.4% and 48.6%, respectively. Based on the 3 D contour maps, five excellent ASTDs agonists were designed, which need to be further verified by biomedical experiments.

关键词： 3-aroyl-5-substituted thiophene derivatives(ASTDs) A1AR density(Bmax) three-dimensional quantitative structure-activity relationship comparative molecular field analysis

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Study on the Three-dimensional Quantitative Structure-activity Relationship of Pyridazinonyl-substituted 1,3,4-Thiadiazoles

引用

Chinese Journal of Chemistry 2005年第8期23卷 1120-1122页

作者：邹霞娟来鲁华金桂玉 State Key Laboratory for Structural Chemistry of Unstable and Stable Species Institute of Physical Chemistry College of Chemistry and Molecular Engineering Peking University Beijing 100871 China Proteomics Laboratory Medical and Healthy Analytical Center Peking University Beijing 100083 China Institute of Elemento-organic Chemistry State Key Laboratory of Elemento-organic Chemistry Nankai University Tianjin 300071 China

The three-dimensional quantitative structure-activity relationships of a series of 5-[ 1-aryl-1,4-dihydro-6-methylpyridazin-4-one-3-yl]-2-arylamino-1,3,4-thiadiazoles, related to the fungicidal activity, were studied using the comparative molecular field analysis （CoMFA）. The results show that the contributions of steric and electrostatic fields to the activity are 0.505 and 0.495, respectively. The cross-validated q^2 and the correlation coefficient r^2 for the model established by the study are 0.769 and 0.938, respectively, with the F value of 60.996, and the standard deviation s of 0.074. These values indicate that the model is significant and has good predictability. The analysis results are in good agreement well with the study of 2D-QSAR, and offered important structural insights into designing highly active compounds prior to synthesis.

关键词： pyridazinonylthiadiazoles fungicides 3D-QSAR comparative molecular field analysis

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

CoMFA Model of Anti-tumor Activity for Fluoroquinolon-3-yl s-Triazole Sulfide-ketone Derivatives and Implications for molecular Design

引用

Chinese Journal of Structural Chemistry 2021年第6期40卷 703-710,683页

作者：冯惠冯长君 School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhou 221018China

comparative molecular field analysis(CoMFA)techniques were used to perform three-dimensional quantitative structure-activity relationship(3D-QSAR)studies on the anti-tumor activity(pIH and pIC)of 28 fluoroquinolon-3-yl s-triazole sulfide-ketone derivatives(FQTSDs)against two cancer cell lines,including human hepatoma Hep-3B cells and human pancreatic cancer Capan-1 cells.23 compounds were randomly selected as the training set to establish the prediction models,which were verified by the test set of 6 compounds containing template *** obtained cross-validation(Rcv2)and non-cross-validation correlation coefficients(R2)of the CoMFA models were 0.477 and 0.850 for pIH,and 0.421 and 0.836 for pIC,*** contributions of steric and electrostatic fields to pIH were determined to be 48.1%and 51.9%,and those to pIC were 49.4%and 50.6%,*** CoMFA models were then used to predict the activities of the compounds in the training and testing sets,and the models had a strong stability and good *** on the 3D contour maps,four novel FQTSDs with a higher anti-tumor activity were ***,the effectiveness of these novel FQTSDs is still needed to be verified by experimental results.

关键词： fluoroquinolon-3-yl s-triazole sulfide-ketone derivative anti-tumor activity 3D-QSAR comparative molecular field analysis molecular design

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

3D-QSAR Models of Anti-tumor Activity for Histone Deacetylase Inhibitors Containing Dihydropyridin-2-one

引用

Chinese Journal of Structural Chemistry 2020年第5期39卷 855-860页

作者：冯惠堵锡华陈艳冯长君 School of Chemistry&Chemical Engineering Xuzhou University of TechnologyXuzhouJiangsu 221018China

A 3D-QSAR study was conducted to analyze the anti-tumor activity(pHs,s=1,6)of dihydropyridin-2-one containing histone deacetylase inhibitor(DHDACi)to histone deacetylase(HDACs,s=1,6)by the comparative molecular field analysis(CoMFA)*** predicting model was established based on the training set of 22 compounds,which was verified by the test set of 6 compounds containing template *** results showed that the contributions of steric and electrostatic fields to pH1 are 37.6%and 62.4%,and those to pH6 are 44.6%and 55.4%,*** coefficients of the cross-validation(Rcv2)and the non cross-validation(R2)are 0.574 and 0.947 for pH1,and 0.488 and 0.884 for pH6,*** models were then used to predict the activities of the compounds for the training and testing *** results indicated that the models had strong stability and good *** on the 3D contour maps,several new potential inhibitors with higher anti-tumor activity were ***,the effectiveness of these potential inhibitors is still needed to be verified by the experimental results.

关键词： dihydropyridin-2-one histone deacetylase inhibitor anti-tumor activity 3D-QSAR comparative molecular field analysis

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Three-dimensional pharmacophore screening for fentanyl derivatives

引用

Neural Regeneration Research 2012年第18期7卷 1398-1405页

作者： Ming Liu Zhiguo Sun Wenxiang HU College of Life Science Capital Normal UniversityBeijing 100048China Department of Chemistry Capital Normal UniversityBeijing 100048China

Fentanyl is a highly selective u-opioid receptor agonist with high analgesic activity. Three-dimensional pharmacophore models were built from a set of 50 fentanyl derivatives. These were employed to elucidate ligand-receptor interactions using information derived only from the ligand structure to identify new potential lead compounds. The present studies demonstrated that three hydrophobic regions, one positive ionizable region and two hydrogen bond acceptor region sites located on the molecule seem to be essential for analgesic activity. The results of the comparative molecular field analysis model suggested that both steric and electrostatic interactions play important roles. The contributions from steric and electrostatic fields for the model were 0.621 and 0.379, respectively. The pharmacophore model provides crucial information about how well the common features of a subject molecule overlap with the hypothesis model, which is very valuable for designing and optimizing new active structures.

关键词： fentanyl genetic algorithm with linear assignment of hypermolecular alignment of datasets pharmacophore analgesic comparative molecular field analysis

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Isosteric design of friction-reduction and anti-wear lubricant additives with less sulfur content

引用

Friction 2018年第2期6卷 164-182页

作者： Xinlei GAO Denghui LIU Ze SONG Kang DAI School of Chemical and Environmental Engineering Wuhan Polytechnic University College of Pharmacy South-Central University for Nationalities

To reduce harmful sulfur content in lubricant additives, making use of isosterism has been shown to be an effective strategy. When thiobenzothiazole compounds were used as templates, the exchange of sulfur atoms in the thiazole ring with oxygen atoms and NH groups produced twelve isosteres. Similarly, 2-benzothiazole- S-carboxylic acid esters were used as template molecules to produce six isosteres. About 30% of the isosteres exhibited a satisfactory deviation of ±5% relative to the template, ignoring the specific changes in the base oils, the differences in molecular structure, and the friction or wear properties. The template molecules and isosteres in triisodecyl trimellitate exhibited better tribological properties than in trimethylolpropane trioleate or bis(2- ethylhexyl) adipate. comparative molecular field analysis(CoM FA)- and comparative molecular similarity index analysis(CoMSIA)-quantitative structure tribo-ability relationship(QSTR) models were employed to study the correlation of molecular structures between the base oils and additives. The models indicate that the higher the structural similarities of the base oils and additives are, the more synergetic the molecular force fields of the lubricating system are; the molecular force fields creating synergistic effects will improve tribological performance.

关键词： isosterism friction-reduction and anti-wear lubricant additives comparative molecular field analysis comparative molecular similarity index analysis quantitative structure tribo-ability relationship less sulfur content

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Evaluation of the pharmacological effects of a series of benzodihydropyran derivatives and study on their three-dimensional quantitative structure-activity relationship

Evaluation of the pharmacological effects of a series of ben...

引用

2002全国青年药理学英文学术会议

作者： XIONG Xiao-Yun, MEI Qi-Bing (Pharmacology Department of Fourth Military Medical University , Xi’an 710032)

AIM To evaluate the pharmacological activities of a series of benzodihydropyran derivatives and disclose their three-dimensional quantitative structure-activity relationship (3D-QSAR), providing theoretic guidance for designing optimal drugs against estrogen relative postmenopausal diseases. METHODS The pharmacological effects of a series of benzodihydropyran derivatives on bone, vascular tissue, breast gland and uterus were systematically evaluated in vivo and in vitro. comparative molecular field analysis (CoMFA) has been used to develop the 3D-QSAR model of 17 4-substitued benzodihydropyran derivatives from the effects on the proliferation of human osteoblast HOS TE85. RESULTS Among 30 benzodihydropyran derivatives, 7-methoxy-4H-1-

关键词： Benzodihydropyran Selective estrogen receptor modulators Three- dimensional quantitative structure-activity relationship comparative molecular field analysis

来源： cnki会议评论

在线全文

cnki会议

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：