QSAR models of cytochrome P450 enzyme 1A2 inhibitors using CoMFA, CoMSIA and HQSAR.


: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.


SAR QSAR Environ Res


Sridhar J,Foroozesh M,Stevens CL




Has Abstract


2011-10-01 00:00:00












  • E-state modeling of fish toxicity independent of 3D structure information.

    abstract::Topological structure methods are used to model fish toxicity against three classes of organic chemicals. The models were obtained independent of 3D structure information. Further, no mechanism of partitioning was assumed, thus avoiding the problems associated with selection of partitioning system for computation of l...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Rose K,Hall LH

    更新日期:2003-04-01 00:00:00

  • Base-line model for identifying the bioaccumulation potential of chemicals.

    abstract::The base-line modeling concept presented in this work is based on the assumption of a maximum bioconcentration factor (BCF) with mitigating factors that reduce the BCF. The maximum bioconcentration potential was described by the multi-compartment partitioning model for passive diffusion. The significance of different ...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Dimitrov S,Dimitrova N,Parkerton T,Comber M,Bonnell M,Mekenyan O

    更新日期:2005-12-01 00:00:00

  • Pharmacophore modelling, atom-based 3D-QSAR generation and virtual screening of molecules projected for mPGES-1 inhibitory activity.

    abstract::COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targe...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Misra S,Saini M,Ojha H,Sharma D,Sharma K

    更新日期:2017-01-01 00:00:00

  • QSTR with extended topochemical atom (ETA) indices. 15. Development of predictive models for toxicity of organic chemicals against fathead minnow using second-generation ETA indices.

    abstract::Modern industrialisation has led to the production of millions of toxic chemicals having hazardous effects on the ecosystem. It is impracticable to determine the toxic potential of a large number of chemicals in animal models, making the use of quantitative structure-toxicity relationship (QSTR) models an alternative ...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Roy K,Das RN

    更新日期:2012-01-01 00:00:00

  • Identification of structural fingerprints for ABCG2 inhibition by using Monte Carlo optimization, Bayesian classification, and structural and physicochemical interpretation (SPCI) analysis.

    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

    pub_type: 杂志文章


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

    更新日期:2020-06-01 00:00:00

  • An exploratory study using QICAR models for prediction of adsorption capacity of multi-walled carbon nanotubes for heavy metal ions.

    abstract::The Quantitative Ion Character-Activity Relationship (QICAR) method was used for correlating metal ionic characteristics with the maximum adsorption capacity (qmax) of multi-walled carbon for heavy metals. The experimental values of qmax for 25 heavy metal ions, estimated by the Langmuir isotherm model, were used to c...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Salahinejad M,Zolfonoun E

    更新日期:2018-12-01 00:00:00

  • Predicting pungency and understanding the pungency mechanism of capsaicinoids using TOPS-MODE approach.

    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

    pub_type: 杂志文章


    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

  • QSAR analysis for 6-arylpyrazine-2-carboxamides as Trypanosoma brucei inhibitors.

    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


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

    更新日期:2017-02-01 00:00:00

  • QSAR/QSPR models based on quantum chemistry for risk assessment of pesticides according to current European legislation.

    abstract::In Europe, agencies and official organizations involved in the pesticide control such as the EFSA, ECHA, JRC and ECETOC or even the OECD are pointing out that the software tools based on quantitative structure relationship models, i.e. QSAR and QSPR, have a huge potential to improve the pesticide risk assessment proce...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Villaverde JJ,Sevilla-Morán B,López-Goti C,Alonso-Prados JL,Sandín-España P

    更新日期:2020-01-01 00:00:00

  • Predicting the biodegradation products of perfluorinated chemicals using CATABOL.

    abstract::Perfluorinated chemicals (PFCs) form a special category of organofluorine compounds with particularly useful and unique properties. Their large use over the past decades increased the interest in the study of their environmental fate. Fluorocarbons may have direct or indirect environmental impact through the products ...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Dimitrov S,Kamenska V,Walker JD,Windle W,Purdy R,Lewis M,Mekenyan O

    更新日期:2004-02-01 00:00:00

  • Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations.

    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

    pub_type: 杂志文章


    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

  • 4D-QSAR study of HEPT derivatives by electron conformational-genetic algorithm method.

    abstract::In this work, the EC-GA method, a hybrid 4D-QSAR approach that combines the electron conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order to explain pharmacophore (Pha) and predict anti-HIV-1 activity by studying 115 compounds in the class of 1-[(2-hydroxyethoxy)-methyl]-6-(phenylt...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Akyüz L,Sarıpınar E,Kaya E,Yanmaz E

    更新日期:2012-07-01 00:00:00

  • QSAR modelling of water quality indices of alkylphenol pollutants.

    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

    pub_type: 杂志文章


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

    更新日期:2007-10-01 00:00:00

  • Assessment of QSARS for Predicting Fate and Effects of Chemicals in the Environment: An International European Project.

    abstract::Abstract In 1993, an international project on QSAR has been started with funding from the Commission of the European Union. The first part of the project is focused on preparing an overview of existing models for the prediction of environmental parameters such as bioconcentration, sorption, degradation and ecotoxici...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Hermens J,Balaz S,Damborsky J,Karcher W,Müller M,Peijnenburg W,Sabljic A,Sjöström M

    更新日期:1995-09-01 00:00:00

  • Quantitative structure-property relationships generated with optimizable even/odd Wiener polynomial descriptors.

    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


    authors: Ivanciuc O,Ivanciuc T,Klein DJ

    更新日期:2001-01-01 00:00:00

  • Publicly available QSPR models for environmental media persistence.

    abstract::The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization. However, already e...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Lunghini F,Marcou G,Azam P,Enrici MH,Van Miert E,Varnek A

    更新日期:2020-07-01 00:00:00

  • First report on exploring classification and regression based QSAR modelling of Plasmodium falciparum glycogen synthase kinase (PfGSK-3) inhibitors.

    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


    authors: Balasaheb Aher R,Roy K

    更新日期:2015-01-01 00:00:00

  • Ranking of volatile organic compounds for tropospheric degradability by oxidants: a QSPR approach.

    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


    authors: Gramatica P,Pilutti P,Papa E

    更新日期:2002-12-01 00:00:00

  • Investigation of anticancer activity of macrocyclic Schiff bases by means of 4D-QSAR based on simplex representation of molecular structure.

    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

    pub_type: 杂志文章


    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

  • Calculation of octanol/water partition coefficients for pesticides: a comparative study.

    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


    authors: Devillers J

    更新日期:1999-07-01 00:00:00

  • Mechanism-based common reactivity pattern (COREPA) modelling of aryl hydrocarbon receptor binding affinity.

    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


    authors: Petkov PI,Rowlands JC,Budinsky R,Zhao B,Denison MS,Mekenyan O

    更新日期:2010-01-01 00:00:00

  • Quantitative structure-activity relationship study of amide mosquito repellents.

    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


    authors: Wang P,Xu X,Liao S,Song J,Fan G,Chen S,Wang Z

    更新日期:2017-04-01 00:00:00

  • Collection and preparation of molecular databases for virtual screening.

    abstract::Drug discovery and development research is undergoing a paradigm shift from a linear and sequential nature of the various steps involved in the drug discovery process of the past to the more parallel approach of the present, due to a lack of sufficient correlation between activities estimated by in vitro and in vivo a...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Saxena AK,Prathipati P

    更新日期:2006-08-01 00:00:00

  • An empirical model for gas phase acidity and basicity estimation.

    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

    pub_type: 杂志文章


    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

  • Bayesian analysis and inference from QSAR predictive model results.

    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


    authors: McDowell RM,Jaworska JS

    更新日期:2002-03-01 00:00:00

  • Domain of EPI suite biotransformation models.

    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


    authors: Boethling RS,Costanza J

    更新日期:2010-07-01 00:00:00

  • Synthesis, antifeedant activity against Coleoptera and 3D QSAR study of alpha-asarone derivatives.

    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


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

    更新日期:2014-01-01 00:00:00

  • Study of local anesthetic activity of some derivatives of 3-amino-benzo-[d]-isothiazole.

    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


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

    更新日期:2003-10-01 00:00:00

  • Integration of genomic data for pharmacology and toxicology using Internet resources.

    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


    authors: Paananen J,Wong G

    更新日期:2006-02-01 00:00:00

  • Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 1. Aromatic amines.

    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


    authors: Devillers J,Mombelli E

    更新日期:2010-10-01 00:00:00