Base de dados : MEDLINE
Pesquisa : D02.705.429.812 [Categoria DeCS]
Referências encontradas : 3 [refinar]
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[PMID]:27636985
[Au] Autor:Petrescu AM; Ilia G
[Ad] Endereço:West University of Timisoara, Faculty of Chemistry, Biology, Geography, Dept. of Biology-Chemistry, 16 Pestalozzi Street, 300115 Timisoara, Romania.
[Ti] Título:Molecular docking study to evaluate the carcinogenic potential and mammalian toxicity of thiophosphonate pesticides by cluster and discriminant analysis.
[So] Source:Environ Toxicol Pharmacol;47:62-78, 2016 Oct.
[Is] ISSN:1872-7077
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:In this paper, the carcinogenic potential and mammalian toxicity on rodents, based on the quantitative relationship models between structure and biological activity (QSAR), were evaluated. The carcinogenicity and acute toxicity were evaluated by docking molecular physicochemical descriptors, on a series of 33 thiophosphonates. These properties, mainly hydrophobicity, electronic distribution, hydrogen bonding characteristics, molecule size and flexibility, and the presence of various pharmacophoric features, influence the behavior of molecule in a living organism, including bioavailability, transport properties, affinity to proteins, reactivity, toxicity, metabolic stability and many others. The model was validated using linear regression methods: principal component analysis (PCA), partial least squares (PLS) and multiple linear regression (MLR); non-linear regression methods: cluster analysis (CA) and discriminant analysis (DA); and neural network analysis: probabilistic neural network (PNN), identifying the best predictor.
[Mh] Termos MeSH primário: Carcinógenos/toxicidade
Organotiofosfonatos/toxicidade
Praguicidas/toxicidade
Relação Quantitativa Estrutura-Atividade
[Mh] Termos MeSH secundário: Animais
Teorema de Bayes
Carcinógenos/química
Análise por Conglomerados
Análise Discriminante
Mamíferos
Simulação de Acoplamento Molecular
Organotiofosfonatos/química
PPAR alfa
Praguicidas/química
Reprodutibilidade dos Testes
Roedores
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Carcinogens); 0 (Organothiophosphonates); 0 (PPAR alpha); 0 (Pesticides)
[Em] Mês de entrada:1702
[Cu] Atualização por classe:170213
[Lr] Data última revisão:
170213
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:160917
[St] Status:MEDLINE


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[PMID]:24706407
[Au] Autor:Matsumoto K; Sawayama J; Hirao S; Nishiwaki N; Sugimoto R; Saigo K
[Ad] Endereço:School of Environmental Science and Engineering, Kochi University of Technology, Miyanokuchi, Tosayamada, Kami, Koch, Japan.
[Ti] Título:Enantiopure O-ethyl phenylphosphonothioic acid: a solvating agent for the determination of enantiomeric excesses.
[So] Source:Chirality;26(10):614-9, 2014 Oct.
[Is] ISSN:1520-636X
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:An improved method, which is highly reproducible, was developed for the enantioseparation of racemic O-ethyl phenylphosphonothioic acid (1a) with brucine by introducing seeding to a supersaturated solution of the diastereomeric salt mixture. The present method gave both diastereomeric salts in high yields with a diastereomeric ratio of >99.5:0.5 upon choosing the crystallization solvent (MeOH for the (R)-1a salt and MeOH/H2 O for the (S)-1a salt). The enantiopure acid showed a good chirality recognition ability for not only strong bases, such as amines and amino alcohols, but also weakly basic alcohols and was applicable as a solvating agent to the (1) H NMR determination of the enantiomeric excess of chiral amines, amino alcohols, and alcohols, including aliphatic substrates.
[Mh] Termos MeSH primário: Fracionamento Químico/métodos
Organotiofosfonatos/química
Organotiofosfonatos/isolamento & purificação
Solventes/química
[Mh] Termos MeSH secundário: Estereoisomerismo
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Organothiophosphonates); 0 (Solvents)
[Em] Mês de entrada:1506
[Cu] Atualização por classe:140926
[Lr] Data última revisão:
140926
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:140408
[St] Status:MEDLINE
[do] DOI:10.1002/chir.22315


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[PMID]:23603046
[Au] Autor:Roux L; Priet S; Payrot N; Weck C; Fournier M; Zoulim F; Balzarini J; Canard B; Alvarez K
[Ad] Endereço:Laboratoire d'Architecture et Fonction des Macromolécules Biologiques, UMR CNRS 7257, Equipe Chimie Médicinale et Virologie Structurale, Université Aix-Marseille, Parc scientifique de Luminy, 163 av. de Luminy, 13288 Marseille Cedex 9, France.
[Ti] Título:Ester prodrugs of acyclic nucleoside thiophosphonates compared to phosphonates: synthesis, antiviral activity and decomposition study.
[So] Source:Eur J Med Chem;63:869-81, 2013 May.
[Is] ISSN:1768-3254
[Cp] País de publicação:France
[La] Idioma:eng
[Ab] Resumo:9-[2-(Thiophosphonomethoxy)ethyl]adenine [S-PMEA, 8] and (R)-9-[2-(Thiophosphonomethoxy)propyl]adenine [S-PMPA, 9] are acyclic nucleoside thiophosphonates we described recently that display the same antiviral spectrum (DNA viruses) as approved and potent phosphonates PMEA and (R)-PMPA. Here, we describe the synthesis, antiviral activities in infected cell cultures and decomposition study of bis(pivaloyloxymethoxy)-S-PMEA [Bis-POM-S-PMEA, 13] and bis(isopropyloxymethylcarbonyl)-S-PMPA [Bis-POC-S-PMPA, 14] as orally bioavailable prodrugs of the S-PMEA 8 and S-PMPA 9, in comparison to the equivalent "non-thio" derivatives [Bis-POM-PMEA, 11] and [Bis-POC-PMPA, 12]. Compounds 11, 12, 13 and 14 were evaluated for their in vitro antiviral activity against HIV-1-, HIV-2-, HBV- and a broad panel of DNA viruses, and found to exhibit moderate to potent antiviral activity. In order to determine the decomposition pathway of the prodrugs 11, 12, 13 and 14 into parent compounds PMEA, PMPA, 8 and 9, kinetic data and decomposition pathways in several media are presented. As expected, bis-POM-S-PMEA 13 and bis-POC-S-PMPA 14 behaved as prodrugs of S-PMEA 8 and S-PMPA 9. However, thiophosphonates 8 and 9 were released very smoothly in cell extracts, in contrast to the release of PMEA and PMPA from "non-thio" prodrugs 11 and 12.
[Mh] Termos MeSH primário: Antivirais/farmacologia
Organofosfonatos/farmacologia
Organotiofosfonatos/farmacologia
Pró-Fármacos/farmacologia
[Mh] Termos MeSH secundário: Antivirais/síntese química
Antivirais/química
Linhagem Celular Tumoral
Sobrevivência Celular/efeitos dos fármacos
Vírus de DNA/efeitos dos fármacos
Relação Dose-Resposta a Droga
Ésteres/síntese química
Ésteres/química
Ésteres/farmacologia
HIV-1/efeitos dos fármacos
HIV-2/efeitos dos fármacos
Vírus da Hepatite B/efeitos dos fármacos
Seres Humanos
Modelos Químicos
Estrutura Molecular
Nucleosídeos/química
Organofosfonatos/síntese química
Organofosfonatos/química
Organotiofosfonatos/síntese química
Organotiofosfonatos/química
Pró-Fármacos/síntese química
Pró-Fármacos/química
[Pt] Tipo de publicação:COMPARATIVE STUDY; JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Antiviral Agents); 0 (Esters); 0 (Nucleosides); 0 (Organophosphonates); 0 (Organothiophosphonates); 0 (Prodrugs)
[Em] Mês de entrada:1311
[Cu] Atualização por classe:130604
[Lr] Data última revisão:
130604
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:130423
[St] Status:MEDLINE



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