Int. J. Chemoinformatics Chem. Eng.最新文献_第2页

Theoretical Study of Lamivudine Derivatives Invoking DFT based Descriptors 拉米夫定衍生物引用DFT描述符的理论研究

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2015-07-01 DOI: 10.4018/IJCCE.2015070103

T. Chakraborty, S. Dhail

{"title":"Theoretical Study of Lamivudine Derivatives Invoking DFT based Descriptors","authors":"T. Chakraborty, S. Dhail","doi":"10.4018/IJCCE.2015070103","DOIUrl":"https://doi.org/10.4018/IJCCE.2015070103","url":null,"abstract":"Recently Maria S. Gualdesi et al., have reported about bioactive lamivudine and its carbonate derivatives with proved activity against human immunodeficiency disease anti-HIV and hepatitis B viruses anti-HBV respectively in simulated gastric and intestinal fluids samples. This is one of the simplest, sensitive, accurate and precise assays for determining all the compounds which are readily adaptable for routine use in clinical laboratories. Employing simple chromatographic technique, they have lucidly explained the kinetic and stability features of lamivudine and its carbonate derivatives. But a theoretical quantum mechanical study of aforesaid compounds is yet to explore. In this report, the authors have made a correlation between experimental properties of lamivudine derivatives with their theoretical counterparts. They have invoked DFT based global and local descriptors to explore the effect of substituents on activity and mechanistic pathway of instant compounds respectively. Their computed data reveals a hand to hand relationship between experimental and theoretical parameters. Finally, a QSAR model has been proposed in terms of DFT based global descriptors.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"83 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2015-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127191145","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

The Prediction of the Performance of an Oil Reservoir by Proxy Model: A Case Study 用代理模型预测油藏动态:以实例为例

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2015-07-01 DOI: 10.4018/IJCCE.2015070104

A. Daghbandan, Seyed Mahdi Chalik

引用次数: 6

Some Recent Developments on the Synthesis, Chemical Reactivity, and Theoretical Studies of Tetroxanes 四环烷的合成、化学反应性及理论研究的新进展

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-09-10 DOI: 10.4018/ijcce.2013010105

N. Jorge, A. Hernández-Laguna, E. Castro

引用次数: 1

Molecular Classification of 5-Amino-2-Aroylquinolines and 4-Aroyl-6, 7, 8-Trimethoxyquinolines as Highly Potent Tubulin Polymerization Inhibitors 5-氨基-2-芳基喹啉和4-芳基- 6,7,8 -三甲氧基喹啉作为高效微管蛋白聚合抑制剂的分子分类

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070101

F. Torrens, G. Castellano

{"title":"Molecular Classification of 5-Amino-2-Aroylquinolines and 4-Aroyl-6, 7, 8-Trimethoxyquinolines as Highly Potent Tubulin Polymerization Inhibitors","authors":"F. Torrens, G. Castellano","doi":"10.4018/ijcce.2013070101","DOIUrl":"https://doi.org/10.4018/ijcce.2013070101","url":null,"abstract":"Algorithms for classification and taxonomy are proposed based on criteria as information entropy and its production. It is classified a series of 5-amino-2-aroylquinolines AAQs and 4-aroyl-6,7,8-trimethoxyquinolines TMQs combretastatin analogues for anti-cancer activity. 5-Amino-6-methoxy-2-aroylquinoline AAQ showed anti-proliferative activity more potent as compared to combretastatin A-4 CA4, against various human cancer cell lines and a multidrug resistance MDR cancer cell line. On the basis of AAQ/TMQ structure-activity relationship new derivatives are designed. The AAQs/TMQs are classified using nine characteristic chemical properties in molecules. Many classification algorithms are based on information entropy. When applying the procedures to sets of moderate size, an excessive number of results appear compatible with data and suffer a combinatorial explosion. However, after equipartition conjecture, one has a selection criterion between different variants resulting from classification between hierarchical trees. A classification of anti-cancer agents is obtained. The features denote positions R2-8 on the quinoline bicycle.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"28 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"127140706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

A Three-Pass Algorithm for Generation of BE-Matrices from IUPAC Names 从IUPAC名称生成be矩阵的三遍算法

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070103

Sourav Mandal, Somnath Pal

引用次数: 4

(Liquid + Liquid) Equilibrium for Ternary System of (Water + Phenol + Cyclohexane) at T = 298.2 K (水+苯酚+环己烷)三元体系在T = 298.2 K时的(液+液)平衡

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070105

H. Ghanadzadeh, Milad Sangashekan, Shahin Asan

引用次数: 2

Restoration of Coherent Population Movement from Noise-Induced Chaos in the Chemotaxis of E. Coli: A Fractal Interpretation 在大肠杆菌趋化性中，从噪声引起的混沌中恢复相干种群运动:分形解释

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/IJCCE.20130701010

P. Patnaik

{"title":"Restoration of Coherent Population Movement from Noise-Induced Chaos in the Chemotaxis of E. Coli: A Fractal Interpretation","authors":"P. Patnaik","doi":"10.4018/IJCCE.20130701010","DOIUrl":"https://doi.org/10.4018/IJCCE.20130701010","url":null,"abstract":"Bacteria navigating in a chemically guided manner are under the impact of noise from at least three sources-inside the cells, at the binding sites between chemoattractants in the environment and corresponding receptors of the cells, and in the environment itself. For Escherichia coli as model system, compounded effects of these sources of noise were investigated recently by using the fractal dimensions of the trajectories of the cells as an index of the nature of population motility. It was observed that environmental noise can drive synchronized movement of a population toward a chemoattractant into stochastic chaos. Those results have been used here to explore the effectiveness of different kinds of noise filters in restoring coherent motion of the cells. An auto-associative neural filter was the best, followed by the extended Kalman filter. The performance of either filter depended on the relative rates of motion of the bacteria and the chemoattractant, and on whether the responses of the cells to fluctuations in the external chemoattractant was non-adaptive or adaptive. The results establish: a the validity and usefulness of fractal indexes to characterize noise-affected chemotaxis, b the significance of the effect of environmental noise on chemotactic motility, and c the effectiveness of a neural filter in rescuing coherent population movement from noise-induced chaos.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"33 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124246670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 3

Modeling and Optimization of Poly Electrolyte Dosage in Water Treatment Process by GMDH Type- NN and MOGA 基于GMDH型神经网络和MOGA的水处理过程中聚电解质用量建模与优化

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070107

M. Akbarizadeh, Allahyar Daghbandan, M. Yaghoobi

引用次数: 6

Physical-Mechanical Model of Fibrous Polymerized Bar Deformation at the Neck Zone 纤维聚合棒材颈区变形的物理力学模型

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070108

G. Aliyev

引用次数: 3

K-Shell X-Ray Fluorescence Studies of Some Elements in the Atomic Number Range 26 = Z = 70 原子序数26 = Z = 70范围内某些元素的k壳x射线荧光研究

Int. J. Chemoinformatics Chem. Eng. Pub Date : 2013-07-01 DOI: 10.4018/ijcce.2013070102

Punchithaya K. Sripathi, K. M. Balakrishna

引用次数: 1