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[PMID]:29408884
[Au] Autor:García-Villaescusa A; Morales-Tatay JM; Monleón-Salvadó D; González-Darder JM; Bellot-Arcis C; Montiel-Company JM; Almerich-Silla JM
[Ad] Endereço:Departament d'Estomatologia, Facultad de Medicina y Odontología, Universitat de València, Valencia, Spain.
[Ti] Título:Using NMR in saliva to identify possible biomarkers of glioblastoma and chronic periodontitis.
[So] Source:PLoS One;13(2):e0188710, 2018.
[Is] ISSN:1932-6203
[Cp] País de publicação:United States
[La] Idioma:eng
[Ab] Resumo:Nowadays there is increasing interest in identifying-and using-metabolites that can be employed as biomarkers for diagnosing, treating and monitoring diseases. Saliva and NMR have been widely used for this purpose as they are fast and inexpensive methods. This case-control study aimed to find biomarkers that could be related to glioblastoma (GBL) and periodontal disease (PD) and studied a possible association between GBL and periodontal status. The participants numbered 130, of whom 10 were diagnosed with GBL and were assigned to the cases group, while the remaining 120 did not present any pathology and were assigned to the control group. On one hand, significantly increased (p < 0.05) metabolites were found in GBL group: leucine, valine, isoleucine, propionate, alanine, acetate, ethanolamine and sucrose. Moreover, a good tendency to separation between the two groups was observed on the scatterplot of the NMR. On the other hand, the distribution of the groups attending to the periodontal status was very similar and we didn´t find any association between GBL and periodontal status (Chi-Square 0.1968, p = 0.91). Subsequently, the sample as a whole (130 individuals) was divided into three groups by periodontal status in order to identify biomarkers for PD. Group 1 was composed of periodontally healthy individuals, group 2 had gingivitis or early periodontitis and group 3 had moderate to advanced periodontitis. On comparing periodontal status, a significant increase (p < 0.05) in certain metabolites was observed. These findings along with previous reports suggest that these could be used as biomarkers of a PD: caproate, isocaproate+butyrate, isovalerate, isopropanol+methanol, 4 aminobutyrate, choline, sucrose, sucrose-glucose-lysine, lactate-proline, lactate and proline. The scatter plot showed a good tendency to wards separation between group 1 and 3.
[Mh] Termos MeSH primário: Biomarcadores/metabolismo
Periodontite Crônica/metabolismo
Glioblastoma/metabolismo
Espectroscopia de Ressonância Magnética/métodos
Saliva/metabolismo
[Mh] Termos MeSH secundário: Adulto
Idoso
Idoso de 80 Anos ou mais
Estudos de Casos e Controles
Feminino
Seres Humanos
Masculino
Meia-Idade
Adulto Jovem
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
0 (Biomarkers)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180309
[Lr] Data última revisão:
180309
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180207
[St] Status:MEDLINE
[do] DOI:10.1371/journal.pone.0188710


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[PMID]:29279438
[Au] Autor:Ebitani M; Ebitani T
[Ad] Endereço:Faculty of Pharmaceutical Sciences, Toyama Medical and Pharmaceutical University.
[Ti] Título:[Rotational Isomers of Diphenhydramine].
[So] Source:Yakugaku Zasshi;138(3):417-424, 2018 Mar 01.
[Is] ISSN:1347-5231
[Cp] País de publicação:Japan
[La] Idioma:jpn
[Ab] Resumo: Diphenhydramine (DP), an antihistaminic agent, may become colored and daker or more fluorescent during storage. Herein, we spectroscopically examined the causes of this phenomenon under various DP storage conditions and durations. The infrared vibration-rotation spectrum shows multiple Gauche (G)-type conformers with different intramolecular n→π interaction strengths. The splitting pattern of the dimethylamino group protons in the H-NMR spectrum indicates that DP is mainly in the G-type with a small portion in the Trans (T)-type. The correlation between the red-shifted peak intensity in the UV•VIS absorbance spectrum and the coloring progression indicates a decreased intramolecular n→π interaction of the G-type under elevated temperature during storage. Enhanced fluorescence detected in the Excitation•Fluorescence spectrum demonstrates G-type (quenching) to T-type (fluorescent) conformation conversion, which is due to activated internal rotation of the dimethylamino group under elevated storage temperature and electronic excitation in the phenyl groups under light irradiation during storage. A signal detected in the ESR spectrum corresponds to the G-type charge transfer (CT) structure wherein part of the nonbonding electron pair on the N atom is intramolecularly redistributed to the phenyl groups. The CT structure presents the G-type quenching characteristics, whereas weak CT bonding corresponds to coloring. The results indicate that the quenching G-type is converted to T-type by heat or light to become color faded and bright with enhanced fluorescence and that T-type is reverted to G-type after storage under cool and dark conditions or by vacuum distillation to lose fluorescence.
[Mh] Termos MeSH primário: Difenidramina/química
Estabilidade de Medicamentos
Armazenamento de Medicamentos
Antagonistas dos Receptores Histamínicos/química
[Mh] Termos MeSH secundário: Cor
Espectroscopia de Ressonância de Spin Eletrônica
Fluorescência
Isomerismo
Luz
Espectroscopia de Ressonância Magnética
Conformação Molecular
Rotação
Espectrometria de Fluorescência
Espectrofotometria Infravermelho
Análise Espectral
Temperatura Ambiente
Vibração
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Histamine Antagonists); 8GTS82S83M (Diphenhydramine)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180309
[Lr] Data última revisão:
180309
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:171228
[St] Status:MEDLINE
[do] DOI:10.1248/yakushi.17-00175


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[PMID]:28974426
[Au] Autor:Chatzikonstantinou AV; Chatziathanasiadou MV; Ravera E; Fragai M; Parigi G; Gerothanassis IP; Luchinat C; Stamatis H; Tzakos AG
[Ad] Endereço:Department of Chemistry, Section of Organic Chemistry and Biochemistry, University of Ioannina, 45110 Ioannina, Greece; Department of Biological Applications and Technologies, University of Ioannina, 45110 Ioannina, Greece.
[Ti] Título:Enriching the biological space of natural products and charting drug metabolites, through real time biotransformation monitoring: The NMR tube bioreactor.
[So] Source:Biochim Biophys Acta;1862(1):1-8, 2018 01.
[Is] ISSN:0006-3002
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:BACKGROUND: Natural products offer a wide range of biological activities, but they are not easily integrated in the drug discovery pipeline, because of their inherent scaffold intricacy and the associated complexity in their synthetic chemistry. Enzymes may be used to perform regioselective and stereoselective incorporation of functional groups in the natural product core, avoiding harsh reaction conditions, several protection/deprotection and purification steps. METHODS: Herein, we developed a three step protocol carried out inside an NMR-tube. 1st-step: STD-NMR was used to predict the: i) capacity of natural products as enzyme substrates and ii) possible regioselectivity of the biotransformations. 2nd-step: The real-time formation of multiple-biotransformation products in the NMR-tube bioreactor was monitored in-situ. 3rd-step: STD-NMR was applied in the mixture of the biotransformed products to screen ligands for protein targets. RESULTS: Herein, we developed a simple and time-effective process, the "NMR-tube bioreactor", that is able to: (i) predict which component of a mixture of natural products can be enzymatically transformed, (ii) monitor in situ the transformation efficacy and regioselectivity in crude extracts and multiple substrate biotransformations without fractionation and (iii) simultaneously screen for interactions of the biotransformation products with pharmaceutical protein targets. CONCLUSIONS: We have developed a green, time-, and cost-effective process that provide a simple route from natural products to lead compounds for drug discovery. GENERAL SIGNIFICANSE: This process can speed up the most crucial steps in the early drug discovery process, and reduce the chemical manipulations usually involved in the pipeline, improving the environmental compatibility.
[Mh] Termos MeSH primário: Reatores Biológicos
Lipase/metabolismo
Espectroscopia de Ressonância Magnética/métodos
Quercetina/farmacologia
Quercetina/farmacocinética
[Mh] Termos MeSH secundário: Biotransformação
Lipase/química
Quercetina/química
[Pt] Tipo de publicação:JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T
[Nm] Nome de substância:
9IKM0I5T1E (Quercetin); EC 3.1.1.- (Novozyme 435); EC 3.1.1.3 (Lipase)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180309
[Lr] Data última revisão:
180309
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:171005
[St] Status:MEDLINE


  4 / 140459 MEDLINE  
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[PMID]:28471375
[Au] Autor:Zhao M; Shao GK; Huang DD; Lv XX; Guo DS
[Ad] Endereço:College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probes for Chemical Imaging in Universities of Shandong, Shandong Normal University, Jinan 250014, China. chmeizhao@163.com.
[Ti] Título:Synthesis, Crystal Structures and Properties of Ferrocenyl Bis-Amide Derivatives Yielded via the Ugi Four-Component Reaction.
[So] Source:Molecules;22(5), 2017 May 04.
[Is] ISSN:1420-3049
[Cp] País de publicação:Switzerland
[La] Idioma:eng
[Ab] Resumo:Ten ferrocenyl bis-amide derivatives were successfully synthesized via the Ugi four-component reaction by treating ferrocenecarboxylic acid with diverse aldehydes, amines, and isocyanides in methanol solution. Their chemical structures were fully characterized by IR, NMR, HR-MS, and X-ray diffraction analyses. They feature unique molecular morphologies and create a 14-membered ring motif in the centro-symmetric dimers generated in the solid state. Moreover, the electrochemical behavior of these ferrocenyl bis-amides was assessed by cyclic voltammetry.
[Mh] Termos MeSH primário: Amidas/química
Compostos Ferrosos/química
[Mh] Termos MeSH secundário: Amidas/síntese química
Cristalografia por Raios X
Técnicas Eletroquímicas
Ligações de Hidrogênio
Espectroscopia de Ressonância Magnética
Espectrometria de Massas
Espectrofotometria Infravermelho
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Amides); 0 (Ferrous Compounds); 1271-42-7 (ferrocenecarboxylic acid)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180309
[Lr] Data última revisão:
180309
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170505
[St] Status:MEDLINE


  5 / 140459 MEDLINE  
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[PMID]:28470277
[Au] Autor:Tseng TS; Tsai KC; Chen C
[Ad] Endereço:Institute of Biomedical Sciences, Academia Sinica, Taipei 115, Taiwan. bmchinp@ibms.sinica.edu.tw.
[Ti] Título:Characterizing the structure-function relationship reveals the mode of action of a novel antimicrobial peptide, P1, from jumper ant Myrmecia pilosula.
[So] Source:Mol Biosyst;13(6):1193-1201, 2017 Jun 01.
[Is] ISSN:1742-2051
[Cp] País de publicação:England
[La] Idioma:eng
[Ab] Resumo:Microbial infections of antibiotic-resistant strains cause serious diseases and have a significant impact on public health worldwide, so novel antimicrobial drugs are urgently needed. Insect venoms, a rich source of bioactive components containing antimicrobial peptides (AMPs), are attractive candidates for new therapeutic agents against microbes. Recently, a novel peptide, P1, identified from the venom of the Australian jumper ant Myrmecia pilosula, showed potent antimicrobial activities against both Gram-negative and Gram-positive bacteria, but its structure-function relationship is unknown. Here, we used biochemical and biophysical techniques coupled with computational simulations to explore the mode of action of P1 interaction with dodecylphosphocholine (DPC) micelles as a model membrane system. Our circular dichroism (CD) and NMR studies revealed an amphipathic α-helical structure for P1 upon interaction with DPC micelles. A paramagnetic relaxation enhancement approach revealed that P1 orients its α-helix segment (F6-G14) into DPC micelles. In addition, the α-helix segment could be essential for membrane permeabilization and antimicrobial activity. Moreover, the arginine residues R8, R11, and R15 significantly contribute to helix formation and membrane-binding affinity. The lysine residue K19 of the C-terminus functionally guides P1 to interact with DPC micelles in the early interaction stage. Our study provides insights into the mode of action of P1, which is valuable in modifying and developing potent AMPs as antibiotic drugs.
[Mh] Termos MeSH primário: Anti-Infecciosos/química
Anti-Infecciosos/farmacologia
Biologia Computacional
[Mh] Termos MeSH secundário: Peptídeos Catiônicos Antimicrobianos/química
Peptídeos Catiônicos Antimicrobianos/farmacologia
Dicroísmo Circular
Bactérias Gram-Negativas/efeitos dos fármacos
Bactérias Gram-Positivas/efeitos dos fármacos
Espectroscopia de Ressonância Magnética
Micelas
Testes de Sensibilidade Microbiana
Estrutura Secundária de Proteína
Relação Estrutura-Atividade
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Anti-Infective Agents); 0 (Antimicrobial Cationic Peptides); 0 (Micelles)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180309
[Lr] Data última revisão:
180309
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170505
[St] Status:MEDLINE
[do] DOI:10.1039/c6mb00810k


  6 / 140459 MEDLINE  
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[PMID]:29231141
[Au] Autor:Gonzalez-Dominguez A; Duran-Guerrero E; Fernandez-Recamales A; Lechuga-Sancho AM; Sayago A; Schwarz M; Segundo C; Gonzalez-Dominguez R
[Ad] Endereço:Department of Chemistry, Faculty of Experimental Sciences, University of Huelva. Huelva, 21007, Spain.
[Ti] Título:An Overview on the Importance of Combining Complementary Analytical Platforms in Metabolomic Research.
[So] Source:Curr Top Med Chem;17(30):3289-3295, 2017.
[Is] ISSN:1873-4294
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:The analytical bias introduced by most of the commonly used techniques in metabolomics considerably hinders the simultaneous detection of all metabolites present in complex biological samples. In order to solve this limitation, the combination of complementary approaches is emerging in recent years as the most suitable strategy in order to maximize metabolite coverage. This review article presents a general overview of the most important analytical techniques usually employed in metabolomics: nuclear magnetic resonance, mass spectrometry and hybrid approaches. Furthermore, we emphasize the potential of integrating various tools in the form of metabolomic multi-platforms in order to get a deeper metabolome characterization, for which a revision of the existing literature in this field is provided. This review is not intended to be exhaustive but, rather, to give a practical and concise guide to readers not familiar with analytical chemistry on the considerations to account for the proper selection of the technique to be used in a metabolomic experiment in biomedical research.
[Mh] Termos MeSH primário: Pesquisa Biomédica
Metabolômica/métodos
[Mh] Termos MeSH secundário: Pesquisa Biomédica/métodos
Seres Humanos
Espectroscopia de Ressonância Magnética
Espectrometria de Massas
[Pt] Tipo de publicação:JOURNAL ARTICLE; REVIEW
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180308
[Lr] Data última revisão:
180308
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:171213
[St] Status:MEDLINE
[do] DOI:10.2174/1568026618666171211144918


  7 / 140459 MEDLINE  
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[PMID]:28826030
[Au] Autor:Ahmed F; Perveen S; Shah K; Shah MR; Ahmed S
[Ad] Endereço:a International Center for Chemical and Biological Sciences, H.E.J. Research Institute of Chemistry, University of Karachi, Karachi 75270, Pakistan; Department of Chemistry, Women University of Azad Jammu & Kashmir Bagh, 12500, Pakistan. Electronic address: farids_ahmed@yahoo.com.
[Ti] Título:Synthesis and characterization of triazole based supramolecule for interaction with cefuroxime in tap water and blood plasma.
[So] Source:Ecotoxicol Environ Saf;147:49-54, 2018 Jan.
[Is] ISSN:1090-2414
[Cp] País de publicação:Netherlands
[La] Idioma:eng
[Ab] Resumo:In this study a new calix[4]arene triazole 5 was successfully synthesized using click reaction and characterized through UV-visible, FT-IR, H NMR spectroscopes and Mass Spectrometry. The supramolecular interaction of compound 5 towards commonly used drugs has been carried out using UV-Visible spectroscopy. The supramolecule 5 showed characteristic enhancement in the absorbance intensity after mixing with Cefuroxime at pH (2-12). Compound 5 displayed considerably good interactions with cefuroxime in the presence of other drugs. Compound 5 exhibits linear relationship with cefuroxime concentration in the range of (10-80µM) with regression value of 0.9954. The standard deviation for 50µM Cefuroxime was found to be 0.01 and the limit of detection for cefuroxime was calculated to be 2µM. Job's plot experiments showed 1:1 (5: cefuroxime) binding stoichiometry between compound 5 and cefuroxime. Supramolecule 5 displayed fairly good spectrophotometric recognition of Cefuroxime in human blood plasma and tap water thus showing that the ingredients of tap water and plasma sample was inert in the recognition of cefuroxime.
[Mh] Termos MeSH primário: Calixarenos/química
Cefuroxima/sangue
Água Potável/química
Fenóis/química
Triazóis/síntese química
Poluentes Químicos da Água/sangue
[Mh] Termos MeSH secundário: Cefuroxima/análise
Seres Humanos
Técnicas In Vitro
Limite de Detecção
Espectroscopia de Ressonância Magnética
Plasma/química
Espectroscopia de Infravermelho com Transformada de Fourier
Triazóis/química
Poluentes Químicos da Água/análise
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Drinking Water); 0 (Phenols); 0 (Triazoles); 0 (Water Pollutants, Chemical); 0 (calix(4)arene); 130036-26-9 (Calixarenes); O1R9FJ93ED (Cefuroxime)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180308
[Lr] Data última revisão:
180308
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170822
[St] Status:MEDLINE


  8 / 140459 MEDLINE  
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[PMID]:28457510
[Au] Autor:Kanawaku Y; Hirakawa K; Koike K; Kanetake J; Ohno Y
[Ad] Endereço:Department of Legal Medicine, Nippon Medical School, 1-1-5 Sendagi Bunkyo-ku, Tokyo 113-8602, Japan. Electronic address: ykanawaku@nifty.com.
[Ti] Título:Pattern recognition analysis of proton nuclear magnetic resonance spectra of postmortem cerebrospinal fluid from rats with drug-induced seizure or coma.
[So] Source:Leg Med (Tokyo);25:52-58, 2017 Mar.
[Is] ISSN:1873-4162
[Cp] País de publicação:Ireland
[La] Idioma:eng
[Ab] Resumo:Cerebrospinal fluid (CSF) is routinely subjected to gross evaluation in postmortem investigations; however, its use in chemical evaluations has not been fully realized. Analysis of nuclear magnetic resonance (NMR) spectra with pattern recognition methods was applied to CSF samples. Rats were treated with pentylenetetrazol (PTZ) to induce seizure or pentobarbital (PB) to induce coma, and postmortem CSF was collected after CO gas euthanization. Pattern recognition analysis of the NMR data was performed on individual postmortem CSF samples. The aim of this study was to determine if pattern recognition analysis of NMR data could be used to classify the rats according to their drug treatment. The applicability of NMR data with pattern recognition analysis using postmortem CSF was also assessed. Partial Least Squares-Discriminant Analysis (PLS-DA) score plots indicated that the PTZ, PB, and NS (control) groups were clustered and clearly separated. PLS-DA correlation loading plots showed respective spectral and category variances of 41% and 42% for factor 1, and 17% and 27% for factor 2. Thus, factors 1 and 2 together described 58% (41%+17%) and 69% (42%+27%) of the variation, respectively. NMR study of postmortem CSF has the potential to be utilized as both a novel forensic neurochemistry method and in the clinical setting.
[Mh] Termos MeSH primário: Líquido Cefalorraquidiano/efeitos dos fármacos
Coma/induzido quimicamente
Espectroscopia de Ressonância Magnética
Mudanças Depois da Morte
Convulsões/induzido quimicamente
[Mh] Termos MeSH secundário: Animais
Convulsivantes/toxicidade
Análise Discriminante
Hipnóticos e Sedativos/toxicidade
Metabolômica
Pentobarbital/toxicidade
Pentilenotetrazol/toxicidade
Ratos
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Convulsants); 0 (Hypnotics and Sedatives); I4744080IR (Pentobarbital); WM5Z385K7T (Pentylenetetrazole)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180307
[Lr] Data última revisão:
180307
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:170502
[St] Status:MEDLINE


  9 / 140459 MEDLINE  
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[PMID]:29318321
[Au] Autor:Ziaie M; Dilmaghani KA; Tukmechi A
[Ti] Título:Synthesis and Biological Evaluation of 1,2,4-Triazoles and 1,3,4-Oxadiazoles Derivatives Linked to 1,4-Dihydropyridines Scaffold.
[So] Source:Acta Chim Slov;64(4):895-901, 2017 Dec.
[Is] ISSN:1318-0207
[Cp] País de publicação:Slovenia
[La] Idioma:eng
[Ab] Resumo:A series of diethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate derivative coupled to 1,3,4-oxadiazole-5-thiones and 1,2,4-triazole-5-thiones moieties at C2,C6 positions of 1,4-dihydropyridine ring system was prepared. This linkage was carried out by the reaction of 1,3,4-oxadiazole-5-thiones and 1,2,4-triazole-5-thiones with 2,6-dibromomethyl-3,5-diethoxycarbonyl-4-phenyl-1,4-dihydropyridine in the presence of potassium carbonate as a weak base and dry acetone as the solvent. The newly synthesized compounds were characterized by FT-IR, 1H NMR, 13C NMR spectral data, elemental analysis and FAB-MS. The synthesized compounds were tested for their antimicrobial and antifungal activity against Escherichia coli and Aspergillus fumigatus in vitro in comparison with Enrofloxacin and Amphotericin as the reference drugs which are normally used for treating such infections. The synthetic compounds showed different inhibition zones against tested bacteria and fungi. Compound 8d showed more antagonistic activity against E. coli and A. fumigatus.
[Mh] Termos MeSH primário: Anti-Infecciosos/síntese química
Di-Hidropiridinas/química
Oxidiazóis/química
Triazóis/química
[Mh] Termos MeSH secundário: Anti-Infecciosos/farmacologia
Di-Hidropiridinas/farmacologia
Espectroscopia de Ressonância Magnética
Testes de Sensibilidade Microbiana
Oxidiazóis/farmacologia
Espectroscopia de Infravermelho com Transformada de Fourier
Triazóis/farmacologia
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Anti-Infective Agents); 0 (Dihydropyridines); 0 (Oxadiazoles); 0 (Triazoles)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180306
[Lr] Data última revisão:
180306
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180111
[St] Status:MEDLINE


  10 / 140459 MEDLINE  
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[PMID]:29318300
[Au] Autor:Kolomoets O; Voskoboynik О; Antypenko O; Berest G; Nosulenko I; Palchikov V; Karpenko O; Kovalenko S
[Ti] Título:Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks.
[So] Source:Acta Chim Slov;64(4):902-910, 2017 Dec.
[Is] ISSN:1318-0207
[Cp] País de publicação:Slovenia
[La] Idioma:eng
[Ab] Resumo:Present work is devoted to the purposeful search of novel promising anti-inflammatory agents among the insufficiently known 3'-R-10'-R1-spiro[hetaryl-3(4),6'-[1,2,4]triazino[2,3-c]quinazolin]-2'(7'H)-ones. The virtual combinatorial library of previously unknown spiro-condensed derivatives of [1,2,4]triazino[2,3-c]quinazolines was formed and promising COX-2 inhibitors were identified by molecular docking method. Potential anti-inflammatory agents were synthesized by [5+1]-cyclocondensation of substituted 3-(2-aminophenyl)-6-R-1,2,4-triazin-5(2H)-ones with heterocyclic ketones. The structures of synthsized compounds were verified by complex of physicochemical methods and spectral characteristics features were discussed. Obtained compounds were studied for anti-inflammatory activity using formalin induced paw edema model and highly active compounds were identified. Conducted SAR-analysis showed that combination of triazino[2,3-c] quinazoline moiety with spiro-condensed fragments is a reasonable approach for creating novel anti-inflammatory agents.
[Mh] Termos MeSH primário: Anti-Inflamatórios/síntese química
Desenho de Drogas
Quinazolinas/síntese química
[Mh] Termos MeSH secundário: Animais
Anti-Inflamatórios/farmacologia
Espectroscopia de Ressonância Magnética
Simulação de Acoplamento Molecular
Quinazolinas/química
Quinazolinas/farmacologia
Ratos
Ratos Wistar
Relação Estrutura-Atividade
[Pt] Tipo de publicação:JOURNAL ARTICLE
[Nm] Nome de substância:
0 (Anti-Inflammatory Agents); 0 (Quinazolines)
[Em] Mês de entrada:1803
[Cu] Atualização por classe:180306
[Lr] Data última revisão:
180306
[Sb] Subgrupo de revista:IM
[Da] Data de entrada para processamento:180111
[St] Status:MEDLINE



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