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[PMID]:29329000
[Au] Autor:Li XS; Ren YC; Bao YZ; Liu J; Zhang XK; Zhang YW; Sun XL; Yao XS; Tang JS
[Ad] Endereço:Institute of Traditional Chinese Medicine and Natural Products, College of Pharmacy, Jinan University, Guangzhou 510632, PR China.
[Ti] Título:Synthesis of C -Neoglycosides of digoxigenin and their anticancer activities.
[So] Source:Eur J Med Chem;145:252-262, 2018 Feb 10.
[Is] ISSN:1768-3254
[Cp] País de publicação:France
[La] Idioma:eng
[Ab] Resumo:Cardiac glycosides exhibit significant anticancer effects and the glycosyl substitution at C position of digoxigenin is pivotal for their biological activity. In order to study the structure-activity relationship (SAR) of cardiac glycosides toward cancers and explore more potent anticancer agents, a series of C -O-neoglycosides and C -MeON-neoglycosides of digoxigenin were synthesized by the Koenigs-Knorr and neoglycosylation method, respectively. In addition, digoxigenin bisdigitoxoside and monodigitoxoside were prepared from digoxin by sodium periodate (NaIO ) oxidation and 6-aminocaproic acid hydrolysis. The SAR analysis revealed that C -O-neoglycosides of digoxigenin exhibited stronger cytotoxicity and induction of Nur77 expression of tumor cells than C -MeON-neoglycosides. Also, 3ß-O-glycosides exhibited stronger anticancer effects than 3α-O-glycosides. Among them, 3ß-O-(ß-l-fucopyranosyl)-digoxigenin (3i) showed the highest activity on induction of Nur77 expression and translocation from the nucleus to cytoplasm, leading to cancer cell apoptosis.
[Mh] Termos MeSH primário: Antineoplásicos/farmacologia
Digoxigenina/farmacologia
Glicosídeos/farmacologia
[Mh] Termos MeSH secundário: Antineoplásicos/síntese química
Antineoplásicos/química
Proliferação Celular/efeitos dos fármacos
Digoxigenina/síntese química
Digoxigenina/química
Relação Dose-Resposta a Droga
Ensaios de Seleção de Medicamentos Antitumorais
Glicosídeos/síntese química
Glicosídeos/química
Seres Humanos
Estrutura Molecular
Relação Estrutura-Atividade
Células Tumorais Cultivadas
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Antineoplastic Agents); 0 (Glycosides); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1802
[Cu] Atualização por classe:180227
[Lr] Data última revisão:
180227
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180113
[St] Status:MEDLINE


  2 / 1248 MEDLINE  
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[PMID]:28633895
[Au] Autor:Wang DD; Li XS; Bao YZ; Liu J; Zhang XK; Yao XS; Sun XL; Tang JS
[Ad] Endereço:Institute of Traditional Chinese Medicine and Natural Products, College of Pharmacy, Jinan University, Guangzhou 510632, People's Republic of China.
[Ti] Título:Synthesis of MeON-neoglycosides of digoxigenin with 6-deoxy- and 2,6-dideoxy-d-glucose derivatives and their anticancer activity.
[So] Source:Bioorg Med Chem Lett;27(15):3359-3364, 2017 08 01.
[Is] ISSN:1464-3405
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Cardiac glycosides show anticancer activities and their deoxy-sugar chains are vital for their anticancer effects. In order to study the structure-activity relationship (SAR) of cardiac glycosides toward cancers and get more potent anticancer agents, a series of MeON-neoglycosides of digoxigenin was synthesized and evaluated. First, ten 6-deoxy- and 2,6-dideoxy-d-glucopyranosyl donors were synthesized starting from methyl α-d-glucopyranoside and 2-deoxy-d-glucose. Meanwhile, the digoxigenin was obtained by acidic hydrolysis of commercially available digoxin as glycosyl acceptor. Then, a 22-member MeON-neoglycoside library of digoxigenin was successfully synthesized by neoglycosylation method. Finally, the induction of Nur77 expression and its translocation from the nucleus to cytoplasm together with cytotoxicity of these MeON-neoglycosides were evaluated. The SAR analysis revealed that C3 glycosylation is required for their induction of Nur77 expression. Moreover, some MeON-neoglycosides (2b and 8b) could significant induce the expression of Nur77 and its translocation from the nucleus to cytoplasm. However, these compounds showed no inhibitory effects on the proliferation of cancer cells, suggesting that they may not induce apoptosis of NIH-H460 cancer cells and their underlying potential and application toward cancer cells deserves future study.
[Mh] Termos MeSH primário: Antineoplásicos/farmacologia
Digoxigenina/farmacologia
Glucose/farmacologia
[Mh] Termos MeSH secundário: Antineoplásicos/síntese química
Antineoplásicos/química
Linhagem Celular Tumoral
Proliferação Celular/efeitos dos fármacos
Sobrevivência Celular/efeitos dos fármacos
Digoxigenina/síntese química
Digoxigenina/química
Relação Dose-Resposta a Droga
Ensaios de Seleção de Medicamentos Antitumorais
Glucose/análogos & derivados
Glucose/química
Seres Humanos
Estrutura Molecular
Relação Estrutura-Atividade
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Antineoplastic Agents); IY9XDZ35W2 (Glucose); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1708
[Cu] Atualização por classe:171125
[Lr] Data última revisão:
171125
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170622
[St] Status:MEDLINE


  3 / 1248 MEDLINE  
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[PMID]:27825888
[Au] Autor:Wen J; Chen J; Zhuang L; Zhou S
[Ad] Endereço:Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, China; Guangdong Key Laboratory of Agricultural Environment Pollution Integrated Control, Guangdong Institute of Eco-Environmental and Soil Sciences, Guangzhou 510650, China; University of Chinese Academy of Sciences, Beijing, China.
[Ti] Título:SDR-ELISA: Ultrasensitive and high-throughput nucleic acid detection based on antibody-like DNA nanostructure.
[So] Source:Biosens Bioelectron;90:481-486, 2017 Apr 15.
[Is] ISSN:1873-4235
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:An ultrasensitive and high-throughput nucleic acid detection system, termed as strand displacement reaction-enzyme linked immunosorbent assay (SDR-ELISA), has been developed on the basis of antibody-like DNA nanostructures. Three digoxigenin or biotin modified hairpin probes are utilized to construct antibody-like DNA nanostructures that feature affinity toward streptavidin and anti-digoxigenin antibody via isothermal target-triggered SDR amplification. These antibody-like nanostructures have been employed to conjugate horseradish-peroxidase-labeled anti-digoxigenin antibody with streptavidin that is immobilized on microliter plate wells for enzyme-linked colorimetric assay. The resulting SDR-ELISA system is ultrasensitive for target DNA with a low detection limit of 5 fM. Moreover, the SDR-ELISA system is capable of discriminating DNA sequences with single base mutations, and do so in a high-throughput manner by detection and quantification of up to 96 or 384 DNA samples in a single shot. This detection system is further applied to detect other DNA targets such as Shewanella oneidensis specific DNA sequence, which indicates the generality of proposed SDR-ELISA system. The integration of SDR amplification and convenient ELISA technique advances an intelligent strategy for ultrasensitive and high-throughput nucleic acid detection, which may be amenable for direct visual detection and quantification using an accompanying quantitative color chart.
[Mh] Termos MeSH primário: Técnicas Biossensoriais
DNA/química
Ensaio de Imunoadsorção Enzimática
Ácidos Nucleicos/isolamento & purificação
[Mh] Termos MeSH secundário: Anticorpos/química
Anticorpos/imunologia
Biotina/química
DNA/imunologia
Digoxigenina/química
Peroxidase do Rábano Silvestre/química
Ácidos Nucleicos/química
Ácidos Nucleicos/imunologia
Estreptavidina/química
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Antibodies); 0 (Nucleic Acids); 6SO6U10H04 (Biotin); 9007-49-2 (DNA); 9013-20-1 (Streptavidin); EC 1.11.1.- (Horseradish Peroxidase); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1702
[Cu] Atualização por classe:170224
[Lr] Data última revisão:
170224
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:161110
[St] Status:MEDLINE


  4 / 1248 MEDLINE  
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[PMID]:27341462
[Au] Autor:Patel Y; Lee JS; Chen H
[Ad] Endereço:Department of Biological Science, Center for Colon Cancer Research, University of South Carolina.
[Ti] Título:Clinicopathological Analysis of miRNA Expression in Breast Cancer Tissues by Using miRNA In Situ Hybridization.
[So] Source:J Vis Exp;(112), 2016 Jun 07.
[Is] ISSN:1940-087X
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:In this article, we describe a detailed protocol for miRNA detection in breast cancer tissue using in situ hybridization with a digoxigenin-labelled LNA (Locked Nucleic Acid) probe. The probe was recognized by anti-DIG alkaline phosphatase antibodies and later developed using alkaline phosphatase substrate producing fluorescence signals. Here we utilized miRNA in situ hybridization (MISH) technique to analyze expression of miR-489 in tissues from breast cancer patients. This technique can detect the localization of miRNA of interest in individual tissue samples. This technique can be used to compare the expression of desired miRNA in tumor tissue with that in adjacent normal tissue and to identify the specific structures responsible for expressing this miRNA. This technique can be very useful in answering certain clinical questions, such as role of specific miRNA in the development of cancer. Our results indicate that mammary epithelial cells express significantly higher levels of miR-489 than adjacent tumor cells.
[Mh] Termos MeSH primário: Neoplasias da Mama
[Mh] Termos MeSH secundário: Digoxigenina
Seres Humanos
Hibridização In Situ
MicroRNAs
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (MicroRNAs); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1708
[Cu] Atualização por classe:170811
[Lr] Data última revisão:
170811
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:160625
[St] Status:MEDLINE
[do] DOI:10.3791/53928


  5 / 1248 MEDLINE  
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[PMID]:27286808
[Au] Autor:Lai TP; Wright WE; Shay JW
[Ad] Endereço:Department of Cell Biology, University of Texas Southwestern Medical Center, Dallas, TX.
[Ti] Título:Generation of digoxigenin-incorporated probes to enhance DNA detection sensitivity.
[So] Source:Biotechniques;60(6):306-9, 2016.
[Is] ISSN:1940-9818
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Telomere length in humans has been correlated with cancer and age-related diseases. The standard method to measure telomere length relies on Southern blot analysis with radioactively or non-radioactively labeled probes containing several telomeric DNA repeats. However, this approach requires relatively large amounts of genomic DNA, making it difficult to measure telomere length when a limited amount of sample is available. Here, we describe a non-radioactive labeling method that uses 3' fill-in combined with lambda exonuclease digestion to incorporate one or more digoxigenin (DIG) molecules into bridged nucleic acid (BNA)-containing oligonucleotides (ONTs). Using our method, we were able to generate probes to detect both C- and G-rich telomeric DNA strands. Compared with commercially available DIG-labeled telomere probes, probes generated using this new approach significantly enhance the sensitivity of telomere length measurements.
[Mh] Termos MeSH primário: Southern Blotting/métodos
DNA/análise
DNA/genética
Digoxigenina/química
Sondas de Oligonucleotídeos/genética
Homeostase do Telômero/genética
[Mh] Termos MeSH secundário: DNA/química
Técnicas de Sonda Molecular
Reprodutibilidade dos Testes
Sensibilidade e Especificidade
Coloração e Rotulagem
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Oligonucleotide Probes); 9007-49-2 (DNA); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1706
[Cu] Atualização por classe:170616
[Lr] Data última revisão:
170616
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:160612
[St] Status:MEDLINE
[do] DOI:10.2144/000114427


  6 / 1248 MEDLINE  
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[PMID]:27208164
[Au] Autor:Sirenko SG; Maltsev VA; Yaniv Y; Bychkov R; Yaeger D; Vinogradova T; Spurgeon HA; Lakatta EG
[Ad] Endereço:Laboratory of Cardiovascular Science, National Institutes of Health, National Institute on Aging, Intramural Research Program, Baltimore, Maryland;
[Ti] Título:Electrochemical Na+ and Ca2+ gradients drive coupled-clock regulation of automaticity of isolated rabbit sinoatrial nodal pacemaker cells.
[So] Source:Am J Physiol Heart Circ Physiol;311(1):H251-67, 2016 Jul 01.
[Is] ISSN:1522-1539
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Coupling of an intracellular Ca(2+) clock to surface membrane ion channels, i.e., a "membrane clock, " via coupling of electrochemical Na(+) and Ca(2+) gradients (ENa and ECa, respectively) has been theorized to regulate sinoatrial nodal cell (SANC) normal automaticity. To test this hypothesis, we measured responses of [Na(+)]i, [Ca(2+)]i, membrane potential, action potential cycle length (APCL), and rhythm in rabbit SANCs to Na(+)/K(+) pump inhibition by the digitalis glycoside, digoxigenin (DG, 10-20 µmol/l). Initial small but significant increases in [Na(+)]i and [Ca(2+)]i and reductions in ENa and ECa in response to DG led to a small reduction in maximum diastolic potential (MDP), significantly enhanced local diastolic Ca(2+) releases (LCRs), and reduced the average APCL. As [Na(+)]i and [Ca(2+)]i continued to increase at longer times following DG exposure, further significant reductions in MDP, ENa, and ECa occurred; LCRs became significantly reduced, and APCL became progressively and significantly prolonged. This was accompanied by increased APCL variability. We also employed a coupled-clock numerical model to simulate changes in ENa and ECa simultaneously with ion currents not measured experimentally. Numerical modeling predicted that, as the ENa and ECa monotonically reduced over time in response to DG, ion currents (ICaL, ICaT, If, IKr, and IbNa) monotonically decreased. In parallel with the biphasic APCL, diastolic INCX manifested biphasic changes; initial INCX increase attributable to enhanced LCR ensemble Ca(2+) signal was followed by INCX reduction as ENCX (ENCX = 3ENa - 2ECa) decreased. Thus SANC automaticity is tightly regulated by ENa, ECa, and ENCX via a complex interplay of numerous key clock components that regulate SANC clock coupling.
[Mh] Termos MeSH primário: Relógios Biológicos
Sinalização do Cálcio
Cálcio/metabolismo
Frequência Cardíaca
Periodicidade
Nó Sinoatrial/metabolismo
Sódio/metabolismo
[Mh] Termos MeSH secundário: Potenciais de Ação
Animais
Relógios Biológicos/efeitos dos fármacos
Canais de Cálcio/metabolismo
Sinalização do Cálcio/efeitos dos fármacos
Simulação por Computador
Digoxigenina/farmacologia
Canais Epiteliais de Sódio/metabolismo
Frequência Cardíaca/efeitos dos fármacos
Técnicas In Vitro
Masculino
Modelos Cardiovasculares
Análise Numérica Assistida por Computador
Coelhos
Nó Sinoatrial/citologia
Nó Sinoatrial/efeitos dos fármacos
Trocador de Sódio e Cálcio/metabolismo
Fatores de Tempo
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Calcium Channels); 0 (Epithelial Sodium Channels); 0 (Sodium-Calcium Exchanger); 9NEZ333N27 (Sodium); NQ1SX9LNAU (Digoxigenin); SY7Q814VUP (Calcium)
[Em] Mês de entrada:1707
[Cu] Atualização por classe:170714
[Lr] Data última revisão:
170714
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:160522
[St] Status:MEDLINE
[do] DOI:10.1152/ajpheart.00667.2015


  7 / 1248 MEDLINE  
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[PMID]:26975340
[Au] Autor:Jordan G; Moheysen-Zadeh M; Heinrich J; Staack RF
[Ad] Endereço:Roche Pharma Research & Early Development (pRED), Pharmaceutical Sciences, Global DMPK & Bioanalytical R&D, Roche Innovation Center Munich, Germany.
[Ti] Título:Platform switching from ELISA to Gyrolab™: a novel generic reagent omits the need to change critical reagents.
[So] Source:Bioanalysis;8(8):807-14, 2016 Apr.
[Is] ISSN:1757-6199
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:During development of biotherapeutics, availability of specific assay reagents is usually limited. The possibility to switch from one ligand binding assay technology to another, while using the same reagents, would be desirable. Here, we report on an Alexa647(®)-labeled monoclonal antibody against digoxigenin (mAb-Alexa647(®)) that enables the detection of digoxigenylated analyte-specific ELISA reagents by Gyrolab(™). In an analysis of non-monoclonal antibody (mAb) and mAb drugs, this approach maintained the dynamic range, accuracy and precision of the standard Gyrolab™ approach using analyte-specific Alexa647(®)-labeled Ab. In a rat PK study, results of our approach, standard Gyrolab™ and ELISA were comparable, with difference values within the incurred sample reanalysis acceptance criteria. Therefore, mAb-Alexa647(®) enables an easy switch between ELISA and Gyrolab™, providing an effective way to benefit from both platforms.
[Mh] Termos MeSH primário: Anticorpos Monoclonais/sangue
Digoxigenina/imunologia
Ensaio de Imunoadsorção Enzimática
Imunoensaio
[Mh] Termos MeSH secundário: Animais
Anticorpos Monoclonais/química
Anticorpos Monoclonais/farmacocinética
Carbocianinas/química
Meia-Vida
Ratos
Kit de Reagentes para Diagnóstico
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Alexa Fluor 647); 0 (Antibodies, Monoclonal); 0 (Carbocyanines); 0 (Reagent Kits, Diagnostic); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1612
[Cu] Atualização por classe:161230
[Lr] Data última revisão:
161230
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:160316
[St] Status:MEDLINE
[do] DOI:10.4155/bio-2015-0011


  8 / 1248 MEDLINE  
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[PMID]:26678796
[Au] Autor:Kliot A; Ghanim M
[Ad] Endereço:Department of Entomology, The Volcani Center, Bet Dagan 50250, Israel.
[Ti] Título:Fluorescent in situ hybridization for the localization of viruses, bacteria and other microorganisms in insect and plant tissues.
[So] Source:Methods;98:74-81, 2016 Apr 01.
[Is] ISSN:1095-9130
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Methods for the localization of cellular components such as nucleic acids, proteins, cellular vesicles and more, and the localization of microorganisms including viruses, bacteria and fungi have become an important part of any research program in biological sciences that enable the visualization of these components in fixed and live tissues without the need for complex processing steps. The rapid development of microscopy tools and technologies as well as related fluorescent markers and fluorophores for many cellular components, and the ability to design DNA and RNA sequence-based molecular probes and antibodies which can be visualized fluorescently, have rapidly advanced this field. This review will focus on some of the localizations methods which have been used in plants and insect pests in agriculture, and other microorganisms, which are rapidly advancing the research in agriculture-related fields.
[Mh] Termos MeSH primário: Botrytis/ultraestrutura
Dípteros/ultraestrutura
Hibridização in Situ Fluorescente/métodos
Ervilhas/ultraestrutura
RNA Mensageiro/química
Gorgulhos/ultraestrutura
[Mh] Termos MeSH secundário: Animais
Botrytis/genética
Botrytis/metabolismo
Digoxigenina/química
Dípteros/microbiologia
Dípteros/virologia
Corantes Fluorescentes/química
Regulação da Expressão Gênica
Oligonucleotídeos/química
Ervilhas/microbiologia
Ervilhas/virologia
RNA Mensageiro/genética
RNA Mensageiro/metabolismo
Razão Sinal-Ruído
Simbiose
Fixação de Tecidos/métodos
Transcrição Genética
Gorgulhos/microbiologia
Gorgulhos/virologia
Wolbachia/genética
Wolbachia/metabolismo
Wolbachia/ultraestrutura
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T; REVIEW
[Nm] Nome de substância:
0 (Fluorescent Dyes); 0 (Oligonucleotides); 0 (RNA, Messenger); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1612
[Cu] Atualização por classe:170722
[Lr] Data última revisão:
170722
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:151219
[St] Status:MEDLINE


  9 / 1248 MEDLINE  
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[PMID]:26521978
[Au] Autor:Bleckmann A; Dresselhaus T
[Ad] Endereço:Cell Biology and Plant Biochemistry, Biochemie-Zentrum Regensburg, University of Regensburg, Universitätsstrasse 31, 93053 Regensburg, Germany. Electronic address: andrea.bleckmann@ur.de.
[Ti] Título:Fluorescent whole-mount RNA in situ hybridization (F-WISH) in plant germ cells and the fertilized ovule.
[So] Source:Methods;98:66-73, 2016 Apr 01.
[Is] ISSN:1095-9130
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:First evidence on gene function and regulation is provided by the cellular expression pattern in complex tissues. However, to understand the activity of a specific gene, it is essential to analyze the regulatory network, which controls the spatio-temporal translation pattern during the entire life span of the transcribed mRNA. To explore mechanisms which control mRNA abundance and localization in space and time, it is necessary to visualize mRNAs quantitatively with a subcellular resolution, without sectioning the tissues. We have adapted and optimized a protocol for colorimetric whole-mount RNA in situ hybridization (WISH) using egg cell-specific digoxigenin (DIG) labeled probes (Hejátko et al., 2006) [1] on ovules and early seeds of Arabidopsis. Furthermore, we established a fluorescent whole-mount RNA in situ hybridization (F-WISH) protocol, which allows mRNA visualization on a subcellular level. The polar localized mRNA of SBT4.13, encoding a subtilase, was identified using this protocol. Both methods are described and discussed in detail. Additionally a (F)-WISH flow-chart is provided along with a troubleshooting table.
[Mh] Termos MeSH primário: Arabidopsis/ultraestrutura
Células Germinativas Vegetais/ultraestrutura
Hibridização in Situ Fluorescente/métodos
Óvulo Vegetal/ultraestrutura
RNA Mensageiro/química
[Mh] Termos MeSH secundário: Arabidopsis/genética
Arabidopsis/crescimento & desenvolvimento
Arabidopsis/metabolismo
Digoxigenina/química
Corantes Fluorescentes/química
Regulação da Expressão Gênica no Desenvolvimento
Regulação da Expressão Gênica de Plantas
Células Germinativas Vegetais/crescimento & desenvolvimento
Células Germinativas Vegetais/metabolismo
Óvulo Vegetal/metabolismo
RNA Mensageiro/genética
RNA Mensageiro/metabolismo
Razão Sinal-Ruído
Subtilisinas/química
Fixação de Tecidos/métodos
Transcrição Genética
Tiramina/química
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Fluorescent Dyes); 0 (RNA, Messenger); EC 3.4.21.- (Subtilisins); EC 3.4.21.- (subtilase, plant); NQ1SX9LNAU (Digoxigenin); X8ZC7V0OX3 (Tyramine)
[Em] Mês de entrada:1612
[Cu] Atualização por classe:170722
[Lr] Data última revisão:
170722
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:151103
[St] Status:MEDLINE


  10 / 1248 MEDLINE  
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[PMID]:26419257
[Au] Autor:Smith RD; Damm-Ganamet KL; Dunbar JB; Ahmed A; Chinnaswamy K; Delproposto JE; Kubish GM; Tinberg CE; Khare SD; Dou J; Doyle L; Stuckey JA; Baker D; Carlson HA
[Ad] Endereço:Department of Medicinal Chemistry, University of Michigan , 428 Church Street, Ann Arbor, Michigan 48109-1065, United States.
[Ti] Título:CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge.
[So] Source:J Chem Inf Model;56(6):1022-31, 2016 Jun 27.
[Is] ISSN:1549-960X
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Community Structure-Activity Resource (CSAR) conducted a benchmark exercise to evaluate the current computational methods for protein design, ligand docking, and scoring/ranking. The exercise consisted of three phases. The first phase required the participants to identify and rank order which designed sequences were able to bind the small molecule digoxigenin. The second phase challenged the community to select a near-native pose of digoxigenin from a set of decoy poses for two of the designed proteins. The third phase investigated the ability of current methods to rank/score the binding affinity of 10 related steroids to one of the designed proteins (pKd = 4.1 to 6.7). We found that 11 of 13 groups were able to correctly select the sequence that bound digoxigenin, with most groups providing the correct three-dimensional structure for the backbone of the protein as well as all atoms of the active-site residues. Eleven of the 14 groups were able to select the appropriate pose from a set of plausible decoy poses. The ability to predict absolute binding affinities is still a difficult task, as 8 of 14 groups were able to correlate scores to affinity (Pearson-r > 0.7) of the designed protein for congeneric steroids and only 5 of 14 groups were able to correlate the ranks of the 10 related ligands (Spearman-ρ > 0.7).
[Mh] Termos MeSH primário: Desenho de Drogas
Simulação de Acoplamento Molecular
Proteínas/metabolismo
[Mh] Termos MeSH secundário: Sequência de Aminoácidos
Benchmarking
Digoxigenina/química
Digoxigenina/metabolismo
Ligantes
Ligação Proteica
Conformação Proteica
Proteínas/química
Relação Estrutura-Atividade
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Ligands); 0 (Proteins); NQ1SX9LNAU (Digoxigenin)
[Em] Mês de entrada:1708
[Cu] Atualização por classe:170811
[Lr] Data última revisão:
170811
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:151001
[St] Status:MEDLINE
[do] DOI:10.1021/acs.jcim.5b00387



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