Abstract:
:Quantitative structure-activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 active molecules featuring varied core structures. The model based on the naphthalene substructure alignment incorporating 19 molecules yielded the best model with a CoMFA cross validation value q(2) of 0.667 and a Pearson correlation coefficient r(2) of 0.976; a CoMSIA q(2) value of 0.616 and r(2) value of 0.985; and a HQSAR q(2) value of 0.652 and r(2) value of 0.917. A second model incorporating 34 molecules aligned using the benzene substructure yielded an acceptable CoMFA model with q(2) value of 0.5 and r(2) value of 0.991. Depending on the core structure of the molecule under consideration, new CYP1A2 inhibitors will be designed based on the results from these models.
journal_name
SAR QSAR Environ Resjournal_title
SAR and QSAR in environmental researchauthors
Sridhar J,Foroozesh M,Stevens CLdoi
10.1080/1062936X.2011.623320subject
Has Abstractpub_date
2011-10-01 00:00:00pages
681-97issue
7-8eissn
1062-936Xissn
1029-046Xjournal_volume
22pub_type
杂志文章abstract::Knowledge of the interpolative region or applicability domain (AD) of structure-activity relationships is believed to improve predictive accuracy. The present work was undertaken to characterize the AD of EPI Suite biotransformation models and evaluate the performance of selected AD assessment methods. AD methods were...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2010.501816
更新日期:2010-07-01 00:00:00
abstract::QSPR analyses of the solubility in water of 558 vapors, 786 liquids and 2045 solid organic neutral chemicals and drugs are presented. Simultaneous consideration of H-bond acceptor and donor factors leads to a good description of the solubility of vapors and liquids. A volume-related term was found to have an essential...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360412331319862
更新日期:2005-02-01 00:00:00
abstract::The aryl hydrocarbon receptor is a ligand-activated transcription factor responsive to both natural and synthetic environmental compounds, with the most potent agonist being 2,3,7,8-tetrachlotrodibenzo-p-dioxin. The aim of this work was to develop a categorical COmmon REactivity PAttern (COREPA)-based structure-activi...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360903570933
更新日期:2010-01-01 00:00:00
abstract::Genome based technologies such as sequencing and gene expression profiling using microarrays are creating massive amounts of data. Results from these studies have provided unique insights into targets, biochemical pathways, and biological systems affected by drug or xenobiotic chemical treatments. Moreover, these geno...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章,评审
doi:10.1080/10659360600562053
更新日期:2006-02-01 00:00:00
abstract::Thiobenzanilides are found to show strong biological activity as antimicrobial, antimycotic, and tuberculostatic agents. In addition, they are relatively weakly toxic to higher organisms. A large set of new (N-phenyl-)-2,4-dihydroxybenzenecarbothioamide derivatives was obtained. Preliminary studies showed high microbi...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369908033221
更新日期:1999-12-01 00:00:00
abstract::A quantitative structure-activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these amides and their repellency against Aedes aegypti. Sketches and optimizations of molecular structures were achieved by the...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2017.1320585
更新日期:2017-04-01 00:00:00
abstract::Semiempirical quantum calculations were performed on a series of organophosphorus fluoridates to determine the relative reactivity for hydrolysis. This value was determined by subtracting the energy of the metastable intermediate from the energy of the stable molecule. Plotting this relative reactivity for each compou...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369908039176
更新日期:1999-01-01 00:00:00
abstract::This paper presents the application of the MTD (minimal steric difference) analysis and CoMFA (comparative molecular field analysis) to series of anthraquinone vat, mono and disazo and disperses dyes with known affinities for cellulose fiber. A comparison of the results demonstrates that these methods usually agree wi...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360290002703
更新日期:2002-03-01 00:00:00
abstract::The electrotopological state (E-State) and its extension, the atom-type E-State, is presented as a representation of atom and molecular fragment structure useful for chemical database organization and management. An approach to database organization, using substituted esters and benzene derivatives as examples, reveal...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360108035371
更新日期:2001-01-01 00:00:00
abstract::Chemical structures of organic compounds are characterized numerically by a variety of structural descriptors, one of the earliest and most widely used being the Wiener index W, derived from the interatomic distances in a molecular graph. Extensive use of distance-based structural descriptors or topological indices ha...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360108035368
更新日期:2001-01-01 00:00:00
abstract::Recent advances in the knowledge of parasite biology have unveiled many new antimalarial targets for drug development. The glycogen synthase kinase-3 from Plasmodium falciparum (PfGSK-3) plays an active role in the completion of the asexual erythrocytic stage of P. falciparum life cycle. Due to the limited availabilit...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2015.1104518
更新日期:2015-01-01 00:00:00
abstract::QSARs based on molecular polarizability (alpha) and H-bond acceptor factors (sigma Ca) as independent variables provided good predictability of octanol/water partition coefficients (P) for chemicals and drugs. However, for some molecules containing few functional groups, the calculated values deviated significantly fr...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629360108033245
更新日期:2001-01-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2017.1292407
更新日期:2017-02-01 00:00:00
abstract::Three-dimensional quantitative structure-activity relationship (3D-QSAR) modelling was conducted on a series of leucine-rich repeat kinase 2 (LRRK2) antagonists using CoMFA and CoMSIA methods. The data set, which consisted of 37 molecules, was divided into training and test subsets by using a hierarchical clustering m...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2016.1184713
更新日期:2016-05-01 00:00:00
abstract::The limited availability and variability of data related to atmospheric degradation reaction is a very relevant issue in studies related to environmental fate and behavior of chemicals. For screening purposes, the experimental data of the oxidation rate constants for the reactions with the radicals OH, NO3 and with oz...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936021000043472
更新日期:2002-12-01 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
pub_type: 杂志文章
doi:10.1080/10629360290002280
更新日期:2002-03-01 00:00:00
abstract::In this work, a descriptor, SVRG (principal component scores vector of radial distribution function descriptors and geometrical descriptors), was derived from principal component analysis (PCA) of a matrix of two structural variables of coded amino acids, including radial distribution function index (RDF) and geometri...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2011.604099
更新日期:2011-07-01 00:00:00
abstract::An improved binary differential search (improved BDS) algorithm is proposed for QSAR classification of diverse series of antimicrobial compounds against Candida albicans inhibitors. The transfer functions is the most important component of the BDS algorithm, and converts continuous values of the donor into discrete va...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2019.1568298
更新日期:2019-02-01 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
pub_type: 杂志文章
doi:10.1080/10629369508233991
更新日期:1995-01-01 00:00:00
abstract::Abstract On the basis of a set of 593 experimental octanol/water partition coefficients (log P) for pesticides, the simulation performances of two models using computable descriptors are compared. The back propagation neural network model designed from autocorrelation descriptors (SAR QSAR Environ. Res. (1997), 7, 1...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369908039179
更新日期:1999-07-01 00:00:00
abstract::The Ames Salmonella typhimurium mutagenicity assay is a short-term bacterial reverse mutation test that was designed to detect mutagens. For several decades, it has been used in research laboratories and by regulatory agencies throughout the world for the detection and characterization of potential mutagens among natu...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2010.528959
更新日期:2010-10-01 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
pub_type: 杂志文章
doi:10.1080/10629360902723996
更新日期:2009-01-01 00:00:00
abstract::The current study deals with chemometric modelling strategies (Naïve Bayes classification, hologram-based quantitative structure-activity relationship (HQSAR), comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA)) to explore the important features of hydroxylamine d...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2018.1447511
更新日期:2018-05-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2011.569943
更新日期:2011-06-01 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
pub_type: 杂志文章
doi:10.1080/10629369908039112
更新日期:1999-01-01 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
pub_type: 杂志文章
doi:10.1080/1062936X.2013.875061
更新日期:2014-01-01 00:00:00
abstract::As often noted by Dr. Gilman Veith, a major barrier to advancing any model is defining its applicability domain. Sulfur-containing industrial organic chemicals can be grouped into several chemical classes including mercaptans (RSH), sulfides (RSR'), disulfides (RSSR'), sulfoxides (RS(=O)R'), sulfones (RS(=O)(=O)R'), s...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2014.898693
更新日期:2014-01-01 00:00:00
abstract::CORAL software has been used to build quantitative structure-activity relationships (QSARs) for the prediction of binding affinities (pEC50, i.e., minus decimal logarithm of the 50% effective concentration) of 35 potent inhibitors towards the voltage-gated potassium channel subunit Kv7.2. The pEC50 has been modelled u...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/1062936X.2013.842930
更新日期:2014-01-01 00:00:00
abstract::Existing models for the reductive dehalogenation reaction under environmentally relevant conditions use Hammett and Taft coefficients as descriptors. Drawbacks of these descriptors are the limited possibilities for interpretation in terms of reaction mechanisms, and the limited availability of these descriptors for mo...
journal_title:SAR and QSAR in environmental research
pub_type: 杂志文章
doi:10.1080/10629369508032983
更新日期:1995-01-01 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
pub_type: 杂志文章
doi:10.1080/10629360310001624051
更新日期:2003-10-01 00:00:00