Use of reversed-phase high-performance liquid chromatography in QSAR analysis of 2,4-dihydroxythiobenzanilide analogues.

abstract：:Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform. MPDS web portals are designed for several diseases, such as tuberculosis, diabetes mellitus, and other metabolic disorders, specifically aimed to evaluate and estimate the drug-likeness of a given molecule...

journal_title：SAR and QSAR in environmental research

authors： Nagamani S,Gaur AS,Tanneeru K,Muneeswaran G,Madugula SS,Consortium M,Druzhilovskiy D,Poroikov VV,Sastry GN

更新日期：2017-11-01 00:00:00

abstract：:A series of our SAR and QSAR studies of synthetic moulting hormone agonists, dibenzoylhydrazines (DBH), exhibiting insecticidal/larvicidal activity are reviewed in this article. We prepared a number of analogues where various substituents are introduced into the two benzene rings of DBH and measured their biological a...

journal_title：SAR and QSAR in environmental research

authors： Fujita T,Nakagawa Y

更新日期：2007-01-01 00:00:00

abstract：:Aldehydes are toxic environmental contaminants which cause severe health hazards. There is a growing need by industries and regulatory agencies for the development of tools able to assess the potential hazardous effects of chemicals on living organisms. In this background, multivariate image analysis combined with qua...

journal_title：SAR and QSAR in environmental research

authors： Asadollahi-Baboli M

更新日期：2013-01-01 00:00:00

abstract：:The aim of this study was to determine the degradability of 26 Alkylphenols (APs) by Chemical Oxygen Demand (COD) and/or 5-day Biochemical Oxygen Demand (BOD(5)), and to describe these data from Quantitative Structure-activity Relationships (QSARs). Statistical analysis techniques, such as Multiple Linear Regression (...

journal_title：SAR and QSAR in environmental research

authors： Kim JH,Gramatica P,Kim MG,Kim D,Tratnyek PG

更新日期：2007-10-01 00:00:00

abstract：:A series of diphenyl ether derivatives were developed and showed promising potency for inhibiting InhA, an essential enoyl acyl carrier protein reductase involved in mycolic acid biosynthesis, leading to the lysis of Mycobacterium tuberculosis. To understand the structural basis of diphenyl ether derivatives for desig...

journal_title：SAR and QSAR in environmental research

authors： Kamsri P,Koohatammakun N,Srisupan A,Meewong P,Punkvang A,Saparpakorn P,Hannongbua S,Wolschann P,Prueksaaroon S,Leartsakulpanich U,Pungpo P

更新日期：2014-01-01 00:00:00

abstract：:Literature data on the toxicity of chlorophenols for three luminescent bacteria (Vibrio fischeri, and the lux-marked Pseudomonas fluorescens 10586s pUCD607 and Burkholderia spp. RASC c2 (Tn4431)) have been analyzed in relation to a set of computed molecular physico-chemical properties. The quantitative structure-toxic...

journal_title：SAR and QSAR in environmental research

authors： Warne MA,Boyd EM,Meharg AA,Osborn D,Killham K,Lindon JC,Nicholson JK

更新日期：1999-01-01 00:00:00

abstract：:The toxicological assessment of genotoxic impurities is important in the regulatory framework for pharmaceuticals. In this context, the application of promising computational methods (e.g. Quantitative Structure-Activity Relationships (QSARs), Structure-Activity Relationships (SARs) and/or expert systems) for the eval...

journal_title：SAR and QSAR in environmental research

authors： Fioravanzo E,Bassan A,Pavan M,Mostrag-Szlichtyng A,Worth AP

更新日期：2012-01-01 00:00:00

abstract：:Peroxysome proliferator-activated receptors (PPARs) have grown greatly in importance due to their role in the metabolic profile. Among three subtypes (α, γ and δ), we here consider the least investigated δ subtype to explore the molecular fingerprints of selective PPARδ agonists. Validated QSAR models (regression base...

journal_title：SAR and QSAR in environmental research

authors： Nandy A,Roy K,Saha A

更新日期：2015-01-01 00:00:00

abstract：:HIV-1 integrase (IN) is a retroviral enzyme that catalyses integration of the reverse-transcribed viral DNA into the host genome, which is necessary for efficient viral replication. In this study, we have performed an in silico virtual screening for the identification of potential HIV-1 IN strand transfer (ST) inhibit...

journal_title：SAR and QSAR in environmental research

authors： Reddy KK,Singh SK,Tripathi SK,Selvaraj C

更新日期：2013-01-01 00:00:00

abstract：:Quantitative structure-activity relationship (QSAR) studies are useful computational tools often used in drug discovery research and in many scientific disciplines. In this study, a robust fragment-similarity-based QSAR (FS-QSAR) algorithm was developed to correlate structures with biological activities by integrating...

journal_title：SAR and QSAR in environmental research

authors： Myint KZ,Ma C,Wang L,Xie XQ

更新日期：2011-06-01 00:00:00

abstract：:With the ever-growing number of xenobiotics that can potentially contaminate the environment, the determination of their mammalian toxicity is of prime importance. In this context, LD50 tests on rats and mice have been used for a long time to express the relative hazard associated with the acute toxicity of inorganic ...

journal_title：SAR and QSAR in environmental research

authors： Devillers J,Devillers H

更新日期：2009-07-01 00:00:00

abstract：:With the current concern of limiting experimental assays, increased interest now focuses on in silico models able to predict toxicity of chemicals. Endocrine disruptors cover a large number of environmental and industrial chemicals which may affect the functions of natural hormones in humans and wildlife. Structure-ac...

journal_title：SAR and QSAR in environmental research

authors： Panaye A,Doucet JP,Devillers J,Marchand-Geneste N,Porcher JM

更新日期：2008-01-01 00:00:00

abstract：:The high-throughput screening (HTS) of large proprietary compound collections and combinatorial libraries has put an increased pressure on getting pharmacokinetic and drug metabolism data as early as possible. Properties related to absorption, distribution, metabolism and excretion (ADME) can be estimated by a range o...

journal_title：SAR and QSAR in environmental research

authors： Van de Waterbeemd H,De Groot M

更新日期：2002-05-01 00:00:00

abstract：:The relative toxicity (log IGC-1(50)) of 54 selected alkanones, both aliphatic and aromatic, as well as, alkenones and alkynones was evaluated in the static Tetrahymena pyriformis population growth assay. Excess toxicity, an indicator of bioreactivity, was associated only with the alpha-beta unsaturated alkenones and ...

journal_title：SAR and QSAR in environmental research

authors： Schultz TW,Sinks GD,Hunter RS

更新日期：1995-01-01 00:00:00

abstract：:Quantitative structure-property relationship (QSPR) models were developed for predicting the pungency of a set of capsaicinoids. Multiple linear regression (MLR) coupled with topological substructural molecular descriptor (TOPS-MODE) approach was used. The best MLR model based on only five orthogonalized TOPS-MODE var...

journal_title：SAR and QSAR in environmental research

authors： Yu S,Jia S,Wang D,Lv Z,Chen Y,Wang N,Yao W,Yuan J

更新日期：2020-07-01 00:00:00

abstract：:For the first time, a set of 56 compounds representing structural derivatives of naturally occurring alpha-asarone as an antifeedants against stored product pests Sitophilus granarius L., Trogoderma granarium Ev., and Tribolium confusum Duv., were subjected to the 3D QSAR studies. Three-dimensional quantitative struct...

journal_title：SAR and QSAR in environmental research

authors： Łozowicka B,Kaczyński P,Magdziarz T,Dubis AT

更新日期：2014-01-01 00:00:00

abstract：:Human African trypanosomiasis (HAT) is prevalent in African countries, covering 37 countries, mostly sub-Saharan. A limited number of drugs are available to cure this neglected disease. In the present work, quantitative structure-activity (toxicity) relationships (QSA(T)R) analysis has been performed for a dataset of ...

journal_title：SAR and QSAR in environmental research

authors： Masand VH,El-Sayed NN,Mahajan DT,Rastija V

更新日期：2017-02-01 00:00:00

abstract：:The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure-property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has bee...

journal_title：SAR and QSAR in environmental research

authors： Toropov AA,Toropova AP,Selvestrel G,Benfenati E

更新日期：2019-06-01 00:00:00

abstract：:A number of structure-odor relationships concerning odor intensity and odor quality are presented. The sets which were used, the statistical methods which were employed and the principal results of the studies are analyzed and discussed. An attempt was made to recognize principal trends in the field of structure-odor ...

journal_title：SAR and QSAR in environmental research

authors： Chastrette M

更新日期：1997-01-01 00:00:00

abstract：:Combining our previous QSAR work with recent high-level quantum mechanical calculations, a plausible mechanism for the mutagenic activity of halogenated furanones (so called MX compounds) in Salmonella typhimurium TA100 tester strain is proposed. The mechanism involves one-electron reduction as a key step and it seems...

journal_title：SAR and QSAR in environmental research

authors： Tuppurainen K

更新日期：1997-01-01 00:00:00

abstract：:QSAR models have been under development for decades but acceptance and utilization of model results have been slow, in part, because there is no widely accepted metric for assessing their reliability. We reapply a method commonly used in quantitative epidemiology and medical decision-making for evaluating the results ...

journal_title：SAR and QSAR in environmental research

authors： McDowell RM,Jaworska JS

更新日期：2002-03-01 00:00:00

abstract：:Traditional knowledge guides the use of plants for restricted therapeutic indications, but their pharmacological actions may be found beyond their ethnic therapeutic indications employing emerging computational tools. In this context, the present study was envisaged to explore the novel pharmacological effect of Achyr...

journal_title：SAR and QSAR in environmental research

authors： Goel RK,Gawande DY,Lagunin AA,Poroikov VV

更新日期：2018-01-01 00:00:00

abstract：:The objective of this article is to outline both graph-theoretically based and quantum chemically based structural indices of potential use in quantitative structure activity correlations. We consider graph-theoretical indices such as the connectivity index, topological index, Wiener index and molecular ID indices. Se...

journal_title：SAR and QSAR in environmental research

authors： Balasubramanian K

更新日期：1994-01-01 00:00:00

abstract：:To develop quantitative structure-activity relationships (QSAR) models capable of predicting adverse effects for large chemical inventories and diverse structures, an interactive approach is presented that includes testing of strategically selected chemicals to expand the scope of a preliminary model to cover a target...

journal_title：SAR and QSAR in environmental research

authors： Aladjov H,Todorov M,Schmieder P,Serafimova R,Mekenyan O,Veith G

更新日期：2009-01-01 00:00:00

abstract：:The human breast cancer resistance protein (BCRP), one of the members of the large ATP binding cassette (ABC) transporter superfamily, is crucial for resistance against chemotherapeutic agents. Currently, it has been emerged as one of the best biological targets for the designing of small molecule drugs capable of eli...

journal_title：SAR and QSAR in environmental research

authors： Ghosh K,Bhardwaj B,Amin SA,Jha T,Gayen S

更新日期：2020-06-01 00:00:00

abstract：:Gas phase acidity and basicity estimation models have been developed for acidic and basic functional groups of amino acid side-chains and also for a number of small organic molecules. The acidic functional groups include aliphatic and aromatic alcohol, and aliphatic and aromatic carboxylic acid, and the basic function...

journal_title：SAR and QSAR in environmental research

authors： You H,Kim GE,Na CH,Lee S,Lee CJ,Cho KH,Akiyama Y,Ishida T,No KT

更新日期：2014-01-01 00:00:00

abstract：:On the basis of computer prediction of biological activity by PASS and toxicity by DEREK, the most prospective 18 alkylaminoacyl derivatives of 3-amino-benzo-[d]-isothiazole were selected. Their local anesthetic action was assessed using an in vitro preparation of the isolated peroneal nerve of the frog. The local ane...

journal_title：SAR and QSAR in environmental research

authors： Geronikaki A,Vicini P,Theophilidis G,Lagunin A,Poroikov V,Dearden JC

更新日期：2003-10-01 00:00:00

abstract：:Traditionally, QSAR and QSPR models have been fitted by splitting the available compounds into separate learning and validation sets. The model is then fitted to the learning set and assessed using the validation set. Cross-validation (CV) uses all available compounds for both purposes, so that the full body of availa...

journal_title：SAR and QSAR in environmental research

authors： Hawkins DM,Kraker JJ,Basak SC,Mills D

更新日期：2008-01-01 00:00:00

abstract：:Influence of the molecular structure of macrocyclic pyridinophanes, their analogues and some other compounds on anticancer activity (Leukemia, central nervous system (CNS) cancer, prostate cancer, breast cancer, melanoma, non-small cell lung cancer, colon cancer, ovarian cancer, renal cancer) was investigated by means...

journal_title：SAR and QSAR in environmental research

authors： Kuz'min VE,Artemenko AG,Lozytska RN,Fedtchouk AS,Lozitsky VP,Muratov EN,Mescheriakov AK

更新日期：2005-06-01 00:00:00

abstract：:Existing toxicological data may be used for a variety of purposes such as hazard and risk assessment or toxicity prediction. The potential use of such data is, in part, dependent upon their quality. Consideration of data quality is of key importance with respect to the application of chemicals legislation such as REAC...

journal_title：SAR and QSAR in environmental research

authors： Przybylak KR,Madden JC,Cronin MT,Hewitt M

更新日期：2012-07-01 00:00:00