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[PMID]: 29216268 [Au] Autor: Muñoz-Gutiérrez C; Cáceres-Rojas D; Adasme-Carreño F; Palomo I; Fuentes E; Caballero J [Ad] Endereço: Centro de Bioinformática y Simulación Molecular (CBSM), Universidad de Talca, Talca, Chile. [Ti] Título: Docking and quantitative structure-activity relationship of bi-cyclic heteroaromatic pyridazinone and pyrazolone derivatives as phosphodiesterase 3A (PDE3A) inhibitors. [So] Source: PLoS One;12(12):e0189213, 2017. [Is] ISSN: 1932-6203 [Cp] País de publicação: United States [La] Idioma: eng [Ab] Resumo: PDE3s belong to the phosphodiesterases family, where the PDE3A isoform is the major subtype in platelets involved in the cAMP regulation pathway of platelet aggregation. PDE3A inhibitors have been designed as potential antiplatelet agents. In this work, a homology model of PDE3A was developed and used to obtain the binding modes of bicyclic heteroaromatic pyridazinones and pyrazolones. Most of the studied compounds adopted similar orientations within the PDE3A active site, establishing hydrogen bonds with catalytic amino acids. Besides, the structure-activity relationship of the studied inhibitors was described by using a field-based 3D-QSAR method. Different structure alignment strategies were employed, including template-based and docking-based alignments. Adequate correlation models were obtained according to internal and external validations. In general, QSAR models revealed that steric and hydrophobic fields describe the different inhibitory activities of the compounds, where the hydrogen bond donor and acceptor fields have minor contributions. It should be stressed that structural elements of PDE3A inhibitors are reported here, through descriptions of their binding interactions and their differential affinities. In this sense, the present results could be useful in the future design of more specific and potent PDE3A inhibitors that may be used for the treatment of cardiovascular diseases. [Mh] Termos MeSH primário: Compostos Bicíclicos com Pontes/química Compostos Bicíclicos com Pontes/farmacologia Nucleotídeo Cíclico Fosfodiesterase do Tipo 3/efeitos dos fármacos Inibidores da Fosfodiesterase 3/farmacologia Pirazolonas/química Pirazolonas/farmacologia Piridonas/química Piridonas/farmacologia [Mh] Termos MeSH secundário: Simulação de Acoplamento Molecular Relação Quantitativa Estrutura-Atividade [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Bridged Bicyclo Compounds); 0 (Phosphodiesterase 3 Inhibitors); 0 (Pyrazolones); 0 (Pyridones); EC 3.1.4.17 (Cyclic Nucleotide Phosphodiesterases, Type 3) [Em] Mês de entrada: 1712 [Cu] Atualização por classe: 171226 [Lr] Data última revisão: 171226 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 171208 [St] Status: MEDLINE [do] DOI: 10.1371/journal.pone.0189213

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[PMID]: 28512022 [Au] Autor: Angelova VT; Valcheva V; Pencheva T; Voynikov Y; Vassilev N; Mihaylova R; Momekov G; Shivachev B [Ad] Endereço: Faculty of Pharmacy, Medical University of Sofia, 2 Dunav Str., 1000 Sofia, Bulgaria. Electronic address: violina@pharmfac.net. [Ti] Título: Synthesis, antimycobacterial activity and docking study of 2-aroyl-[1]benzopyrano[4,3-c]pyrazol-4(1H)-one derivatives and related hydrazide-hydrazones. [So] Source: Bioorg Med Chem Lett;27(13):2996-3002, 2017 07 01. [Is] ISSN: 1464-3405 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: A new convenient method for preparation of 2-aroyl-[1]benzopyrano[4,3-c]pyrazol-4(1H)-one derivatives 5b-g and coumarin containing hydrazide-hydrazone analogues 4a-e was presented. The antimycobacterial activity against reference strain Mycobacterium tuberculosis H37Rv and cytotoxicity against the human embryonic kidney cell line HEK-293 were tested in vitro. All compounds demonstrated significant minimum inhibitory concentrations (MIC) ranging 0.28-1.69µM, which were comparable to those of isoniazid. The cytotoxicity (IC >200µM) to the "normal cell" model HEK-293T exhibited by 2-aroyl-[1]benzopyrano[4,3-c]pyrazol-4(1H)-one derivatives 5b-e, was noticeably milder compared to that of their hydrazone analogues 4a-e (IC 33-403µM). Molecular docking studies on compounds 4a-e and 5b-g were also carried out to investigate their binding to the 2-trans-enoyl-ACP reductase (InhA) enzyme involved in M. tuberculosis cell wall biogenesis. The binding model suggested one or more hydrogen bonding and/or arene-H or arene-arene interactions between hydrazones or pyrazole-fused coumarin derivatives and InhA enzyme for all synthesized compounds. [Mh] Termos MeSH primário: Antibacterianos/farmacologia Hidrazinas/farmacologia Hidrazonas/farmacologia Simulação de Acoplamento Molecular Mycobacterium tuberculosis/efeitos dos fármacos Pirazolonas/farmacologia [Mh] Termos MeSH secundário: Antibacterianos/síntese química Antibacterianos/química Proliferação Celular/efeitos dos fármacos Relação Dose-Resposta a Droga Células HEK293 Seres Humanos Hidrazinas/química Hidrazonas/química Estrutura Molecular Mycobacterium tuberculosis/citologia Pirazolonas/síntese química Pirazolonas/química Relação Estrutura-Atividade [Pt] Tipo de publicação: JOURNAL ARTICLE; RESEARCH SUPPORT, NON-U.S. GOV'T [Nm] Nome de substância: 0 (Anti-Bacterial Agents); 0 (Hydrazines); 0 (Hydrazones); 0 (Pyrazolones) [Em] Mês de entrada: 1708 [Cu] Atualização por classe: 171124 [Lr] Data última revisão: 171124 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 170518 [St] Status: MEDLINE

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[PMID]: 28411406 [Au] Autor: Gu W; Dai Y; Qiang H; Shi W; Liao C; Zhao F; Huang W; Qian H [Ad] Endereço: Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. [Ti] Título: Discovery of novel 2-substituted-4-(2-fluorophenoxy) pyridine derivatives possessing pyrazolone and triazole moieties as dual c-Met/VEGFR-2 receptor tyrosine kinase inhibitors. [So] Source: Bioorg Chem;72:116-122, 2017 Jun. [Is] ISSN: 1090-2120 [Cp] País de publicação: United States [La] Idioma: eng [Ab] Resumo: In our efforts to develop novel dual c-Met/VEGFR-2 inhibitors as potential anticancer agents, a series of 2-substituted-4-(2-fluorophenoxy) pyridine derivatives bearing pyrazolone scaffold were designed and synthesized. The cell proliferation assay in vitro demonstrated that most target compounds had inhibition potency on both c-Met and VEGFR-2, especially compound 9h, 12b and 12d. Based on the further enzyme assay in vitro, compound 12d was considered as the most promising one, the IC values of which were 0.11µM and 0.19µM for c-Met and VEGFR-2, respectively. Further molecular docking studies suggested a common mode of interaction at the ATP-binding site of c-Met and VEGFR-2, indicating that 12d was a potential compound for cancer therapy deserving further study. [Mh] Termos MeSH primário: Inibidores de Proteínas Quinases/farmacologia Proteínas Proto-Oncogênicas c-met/antagonistas & inibidores Pirazolonas/farmacologia Piridinas/farmacologia Triazóis/farmacologia Receptor 2 de Fatores de Crescimento do Endotélio Vascular/antagonistas & inibidores [Mh] Termos MeSH secundário: Linhagem Celular Proliferação Celular/efeitos dos fármacos Relação Dose-Resposta a Droga Descoberta de Drogas Células Endoteliais da Veia Umbilical Humana/efeitos dos fármacos Seres Humanos Modelos Moleculares Estrutura Molecular Inibidores de Proteínas Quinases/síntese química Inibidores de Proteínas Quinases/química Proteínas Proto-Oncogênicas c-met/metabolismo Pirazolonas/química Piridinas/síntese química Piridinas/química Relação Estrutura-Atividade Triazóis/química Receptor 2 de Fatores de Crescimento do Endotélio Vascular/metabolismo [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Protein Kinase Inhibitors); 0 (Pyrazolones); 0 (Pyridines); 0 (Triazoles); 39455-90-8 (pyrazolone); EC 2.7.10.1 (Proto-Oncogene Proteins c-met); EC 2.7.10.1 (Vascular Endothelial Growth Factor Receptor-2) [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: 170416 [St] Status: MEDLINE

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[PMID]: 28254336 [Au] Autor: Kandhasamy S; Ramanathan G; Muthukumar T; Thyagarajan S; Umamaheshwari N; Santhanakrishnan VP; Sivagnanam UT; Perumal PT [Ad] Endereço: Organic Chemistry Division, CSIR-Central Leather Research Institute, Adyar, Chennai 600020, Tamilnadu, India. [Ti] Título: Nanofibrous matrixes with biologically active hydroxybenzophenazine pyrazolone compound for cancer theranostics. [So] Source: Mater Sci Eng C Mater Biol Appl;74:70-85, 2017 May 01. [Is] ISSN: 1873-0191 [Cp] País de publicação: Netherlands [La] Idioma: eng [Ab] Resumo: The nanomaterial with the novel biologically active compounds has been actively investigated for application in cancer research. Substantial use of nanofibrous scaffold for cancer research with potentially bioactive compounds through electrospinning has not been fully explored. Here, we describe the series of fabrication of nanofibrous scaffold loaded with novel potential biologically active hydroxybenzo[a]phenazine pyrazol-5(4H)-one derivatives were designed, synthesized by a simple one-pot, two step four component condensation based on Michael type addition reaction of lawsone, benzene-1,2-diamine, aromatic aldehydes and 3-methyl-1-phenyl-1H-pyrazol-5(4H)-one as the substrates. The heterogeneous solid state catalyst (Fe (III) Y-Zeolite) could effectively catalyze the reaction to obtain the product with high yield and short reaction time. The synthesized compounds (5a-5p) were analyzed by NMR, FTIR and HRMS analysis. Compound 5c was confirmed by single crystal XRD studies. All the compounds were biologically evaluated for their potential inhibitory effect on anticancer (MCF-7, Hep-2) and microbial (MRSA, MTCC 201 and FRCA) activities. Among the compounds 5i exhibited the highest levels of inhibitory activity against both MCF-7, Hep-2 cell lines. Furthermore, the compound 5i (BPP) was evaluated for DNA fragmentation, flow cytometry studies and cytotoxicity against MCF-7, Hep-2 and NIH 3T3 fibroblast cell lines. In addition, molecular docking (PDB ID: 1T46) studies were performed to predict the binding affinity of ligand with receptor. Moreover, the synthesized BPP compound was loaded in to the PHB-PCL nanofibrous scaffold to check the cytotoxicity against the MCF-7, Hep-2 and NIH 3T3 fibroblast cell lines. The in vitro apoptotic potential of the PHB-PCL-BPP nanofibrous scaffold was assessed against MCF-7, Hep-2 cancerous cells and fibroblast cells at 12, 24 and 48h respectively. The nanofibrous scaffold with BPP can induce apoptosis and also suppress the proliferation of cancerous cells. We anticipate that our results can provide better potential research in nanomaterial based cancer research. [Mh] Termos MeSH primário: Nanofibras/química Fenazinas/química Pirazolonas/química [Mh] Termos MeSH secundário: Animais Anti-Infecciosos/química Anti-Infecciosos/farmacologia Antineoplásicos/química Antineoplásicos/toxicidade Apoptose/efeitos dos fármacos Sítios de Ligação Candida albicans/efeitos dos fármacos Catálise Linhagem Celular Tumoral Fragmentação do DNA/efeitos dos fármacos Liberação Controlada de Fármacos Compostos Férricos/química Seres Humanos Células MCF-7 Staphylococcus aureus Resistente à Meticilina/efeitos dos fármacos Camundongos Microscopia Eletrônica de Varredura Simulação de Acoplamento Molecular Células NIH 3T3 Estrutura Terciária de Proteína Proteínas Proto-Oncogênicas c-kit/química Proteínas Proto-Oncogênicas c-kit/metabolismo Pseudomonas aeruginosa/efeitos dos fármacos Pirazolonas/metabolismo Pirazolonas/toxicidade Espectroscopia de Infravermelho com Transformada de Fourier Difração de Raios X [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Anti-Infective Agents); 0 (Antineoplastic Agents); 0 (Ferric Compounds); 0 (Phenazines); 0 (Pyrazolones); 0 (phenazine); 39455-90-8 (pyrazolone); EC 2.7.10.1 (Proto-Oncogene Proteins c-kit) [Em] Mês de entrada: 1706 [Cu] Atualização por classe: 170614 [Lr] Data última revisão: 170614 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 170304 [St] Status: MEDLINE

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[PMID]: 26725054 [Au] Autor: Premnath D; Enoch IV; Selvakumar PM; Indiraleka M; Vennila JJ [Ad] Endereço: Department of Biotechnology, School of Health Science and Biotechnology, Karunya University, Coimbatore, Tamil Nadu, 641114, India. premnathdhanaraj@gmail.com. [Ti] Título: Design, Synthesis, Spectral Analysis, In Vitro Anticancer Evaluation and Molecular Docking Studies of Some Fluorescent 4-Amino-2, 3-Dimethyl-1-Phenyl-3-Pyrazolin-5-One, Ampyrone Derivatives. [So] Source: Interdiscip Sci;9(1):130-139, 2017 Mar. [Is] ISSN: 1867-1462 [Cp] País de publicação: Germany [La] Idioma: eng [Ab] Resumo: The commenced work deals with the synthesis, characterization and evaluation of biological activities of 4-amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one. The synthesis was done by the condensation of aromatic acid chlorides with 4-aminoantipyrine. The structures of synthesized derivatives were elucidated using IR, Mass, H NMR and C NMR spectroscopy, and their UV-Visible and fluorescence properties were studied. The compounds showed significant dual fluorescence. Molecular docking was used to understand the small molecule-receptor protein interaction. The derivatives were screened for their in vitro cytotoxic activity against the reference drug pazopanib on human cervical cancer cell line (SiHa) using MTT assay. [Mh] Termos MeSH primário: Antineoplásicos/síntese química [Mh] Termos MeSH secundário: Ampirona/síntese química Ampirona/química Ampirona/farmacologia Antineoplásicos/química Antineoplásicos/farmacologia Linhagem Celular Tumoral Sobrevivência Celular/efeitos dos fármacos Seres Humanos Espectroscopia de Ressonância Magnética Simulação de Acoplamento Molecular Pirazolonas/química Pirimidinas/química Espectrometria de Fluorescência Sulfonamidas/química [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Antineoplastic Agents); 0 (Pyrazolones); 0 (Pyrimidines); 0 (Sulfonamides); 0M0B7474RA (Ampyrone); 7RN5DR86CK (pazopanib) [Em] Mês de entrada: 1707 [Cu] Atualização por classe: 170713 [Lr] Data última revisão: 170713 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 160104 [St] Status: MEDLINE [do] DOI: 10.1007/s12539-015-0138-3

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[PMID]: 27898715 [Au] Autor: Luo KW; Gao LD; Hu SX; Zhang H; Deng ZH; Huang W; Sun QL; Zhang F; Zhang SY; Chen Y [Ad] Endereço: Hunan Provincial Center for Disease Control and Prevention, Hunan, China. [Ti] Título: Hand, Foot, and Mouth Disease in Hunan Province, China, 2009-2014: Epidemiology and Death Risk Factors. [So] Source: PLoS One;11(11):e0167269, 2016. [Is] ISSN: 1932-6203 [Cp] País de publicação: United States [La] Idioma: eng [Ab] Resumo: Hand, foot, and mouth disease (HFMD) is an arising public health problem in Asia, including China. Epidemiological data is necessary to enable judicious public health responses and interventions. We analyzed the epidemiological and laboratory data of 759,301 HFMD cases reported to the Hunan Provincial Center for Disease Control and Prevention from 1 January 2009 to 31 December 2014. Univariate and multivariable conditional logistic regression analyses were used to identify risk factors of fatality in HFMD. The incidence of HFMD was highest among children aged 1-3 years, compared with other age groups. Of the total HFMD cases, 7,222 (0.95%) were considered severe and 338 (0.04%) were fatal. Enterovirus-A71 was the major cause of severe and fatal cases (65.75% and 88.78%, respectively). For severe cases, the median time from symptom onset to diagnosis was 0.5 days (interquartile range [IQR] 0-1.5 days); the median time from diagnosis to severe illness was 2 days (IQR 1-3 days). For fatal cases, the median time from symptom onset to diagnosis was 0.5 days (IQR 0-1.5 days); the median time from diagnosis to death was 1.5 days (IQR 0.5-2.5 days). In multivariable analysis, the abuse of antibiotic, glucocorticoid and pyrazolone in village clinics at basic medical institutions were identified as independent risk factors for HFMD fatal cases. In conclusion, our results suggest that the future direction to control and respond to HFMD is intensive surveillance of enterovirus-A71 and improving the ability to diagnose disease and treat patients, especially in basic medical institutions. [Mh] Termos MeSH primário: Enterovirus Humano A/fisiologia Doença de Mão, Pé e Boca/epidemiologia [Mh] Termos MeSH secundário: Antibacterianos/uso terapêutico Estudos de Casos e Controles Criança Pré-Escolar China/epidemiologia Enterovirus Humano A/isolamento & purificação Feminino Glucocorticoides/uso terapêutico Doença de Mão, Pé e Boca/diagnóstico Doença de Mão, Pé e Boca/tratamento farmacológico Doença de Mão, Pé e Boca/virologia Seres Humanos Incidência Lactente Modelos Logísticos Masculino Análise Multivariada Pirazolonas/uso terapêutico Distribuição Espacial da População Fatores de Risco Sorogrupo Índice de Gravidade de Doença Fatores de Tempo [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Anti-Bacterial Agents); 0 (Glucocorticoids); 0 (Pyrazolones); 39455-90-8 (pyrazolone) [Em] Mês de entrada: 1706 [Cu] Atualização por classe: 170623 [Lr] Data última revisão: 170623 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161130 [St] Status: MEDLINE [do] DOI: 10.1371/journal.pone.0167269

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[PMID]: 27838864 [Au] Autor: Zhou N; Wang J; Li X; Zhao Y; Sun Y; Zou C [Ad] Endereço: Department of Geriatric Cardiology, Shandong Provincial Hospital Affiliated to Shandong University, Shandong University, Jinan, People's Republic of China. [Ti] Título: Hetrombopag, a Thrombopoietin Receptor Agonist, Protects Cardiomyocyte Survival from Oxidative Stress Damage as an Enhancer of Stem Cells. [So] Source: Cardiovasc Drugs Ther;30(6):567-577, 2016 Dec. [Is] ISSN: 1573-7241 [Cp] País de publicação: United States [La] Idioma: eng [Ab] Resumo: PURPOSE: Current human umbilical cord blood stem cell therapy faces the great challenges, because the stem cells are scarce and cannot survive for a long time. Here we describe how hetrombopag, an orally-active TPO receptor agonists, enhanced ex vivo expansion of human UCB stem cells, and protected cardiac myocytes from the damage caused by oxidative stress. METHODS: Ex vivo expansion of stem cells were performed in serum-free medium supplemented with rhSCF and rhFL plus hetrombopag for 7 days. The percentage and number of stem cell subsets were determined by flow cytometry. Rat cardiac myocytes, ex vivo expanded stem cells, or cardiac myocytes plus ex vivo expanded stem cells were serum starved for 24 hours, and were then subjected to H O , hetrombopag or both for 12 hours at the indicated concentrations. Cell viability assays, protein microarrays and western blots were then performed in each group. RESULTS: Our studies first revealed that the combination of hetrombopag and rhTPO manifested additive effect on ex vivo expansion of human UCB stem cells. Besides, hetrombopag dose-dependently enhanced the beneficial effects of ex vivo expanded human UCB MNCs in increasing the survival of injured cardiomyocytes during free oxygen radical stress. CONCLUSION: These data, for the first time, uncovered a novel function of non-peptide small molecular TPO receptor agonists as enhancers of stem cells in protecting cardiac myocyte survival from oxidative stress damage, which might provide a new therapeutic avenue for the treatment of oxidative stress-related cardiovascular disease. Graphical abstract á…Ÿ. [Mh] Termos MeSH primário: Hidrazonas/farmacologia Estresse Oxidativo/efeitos dos fármacos Pirazolonas/farmacologia Receptores de Trombopoetina/agonistas Células-Tronco/efeitos dos fármacos Trombopoetina/farmacologia [Mh] Termos MeSH secundário: Animais Linhagem Celular Proliferação Celular/efeitos dos fármacos Sobrevivência Celular/efeitos dos fármacos Células Cultivadas Citocinas/metabolismo Sinergismo Farmacológico Sangue Fetal/citologia Seres Humanos Peróxido de Hidrogênio/farmacologia Lipopolissacarídeos/farmacologia Camundongos Miócitos Cardíacos/efeitos dos fármacos Substâncias Protetoras/farmacologia Análise Serial de Proteínas Células RAW 264.7 Ratos Proteínas Recombinantes/farmacologia Células-Tronco/metabolismo [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Cytokines); 0 (Hydrazones); 0 (Lipopolysaccharides); 0 (Protective Agents); 0 (Pyrazolones); 0 (Receptors, Thrombopoietin); 0 (Recombinant Proteins); 0 (hetrombopag); 9014-42-0 (Thrombopoietin); BBX060AN9V (Hydrogen Peroxide) [Em] Mês de entrada: 1703 [Cu] Atualização por classe: 170817 [Lr] Data última revisão: 170817 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 161114 [St] Status: MEDLINE

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[PMID]: 27565954 [Au] Autor: Yi XJ; El-Idreesy TT; Eldebss TM; Farag AM; Abdulla MM; Hassan SA; Mabkhot YN [Ad] Endereço: Yueyang Vocational Technical College, Yueyang, China. [Ti] Título: Synthesis, biological evaluation, and molecular docking studies of new pyrazol-3-one derivatives with aromatase inhibition activities. [So] Source: Chem Biol Drug Des;88(6):832-843, 2016 Dec. [Is] ISSN: 1747-0285 [Cp] País de publicação: England [La] Idioma: eng [Ab] Resumo: A new series derived from 4-(2-chloroacetyl)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one was synthesized, characterized and its pharmacological activity toward aromatase enzyme inhibition was screened and compared to the reference native ligand letrozole. The most active compound of the series was 16, showing IC value of 0.0023 ± 0.0002 µm compared to letrozole with IC of 0.0028 ± 0.0006 µm. In addition, compounds 26 and 36 exhibit good inhibition activities close to letrozole with IC values 0.0033 ± 0.0001 and 0.0032 ± 0.0003 µm, respectively. Moreover, molecular docking studies were conducted to support the findings. [Mh] Termos MeSH primário: Inibidores da Aromatase/síntese química Inibidores da Aromatase/farmacologia Pirazolonas/síntese química Pirazolonas/farmacologia [Mh] Termos MeSH secundário: Inibidores da Aromatase/química Concentração Inibidora 50 Simulação de Acoplamento Molecular Pirazolonas/química Análise Espectral/métodos Termodinâmica [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Aromatase Inhibitors); 0 (Pyrazolones); 39455-90-8 (pyrazolone) [Em] Mês de entrada: 1705 [Cu] Atualização por classe: 170531 [Lr] Data última revisão: 170531 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 160828 [St] Status: MEDLINE [do] DOI: 10.1111/cbdd.12812

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[PMID]: 27213342 [Au] Autor: Idemudia OG; Sadimenko AP; Hosten EC [Ad] Endereço: Chemistry Department, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa. Oidemudia@ufh.ac.za. [Ti] Título: Metal Complexes of New Bioactive Pyrazolone Phenylhydrazones; Crystal Structure of 4-Acetyl-3-methyl-1-phenyl-2-pyrazoline-5-one phenylhydrazone Ampp-Ph. [So] Source: Int J Mol Sci;17(5), 2016 May 18. [Is] ISSN: 1422-0067 [Cp] País de publicação: Switzerland [La] Idioma: eng [Ab] Resumo: The condensation reaction of phenylhydrazine and dinitrophenylhydrazine with 4-acetyl and 4-benzoyl pyrazolone precipitated air-stable acetyldinitrophenylhydrazone Ampp-Dh, benzoylphenylhydrazone Bmpp-Ph and benzoyldinitrophenylhydrazone Bmpp-Dh in their keto imine form; a study inspired by the burning interest for the development of new bioactive materials with novel properties that may become alternative therapeutic agents. Elemental analysis, FTIR, ¹H, and (13)C NMR, and mass spectroscopy have been used to justify their proposed chemical structures, which were in agreement with the single crystal structure of Bmpp-Dh earlier reported according to X-ray crystallography. The single crystal structure of 4-acetyl-3-methyl-1-phenyl--pyrazoline-5-one phenylhydrazone Ampp-Ph, which crystallizes in a triclinic crystal system with a P-1 (No. 2) space group is presented. Octahedral Mn(II), Ni(II), Co(II), and Cu(II) complexes of these respective ligands with two molecules each of the bidentate Schiff base, coordinating to the metal ion through the azomethine nitrogen C=N and the keto oxygen C=O, which were afforded by the reaction of aqueous solutions of the corresponding metal salts with the ligands are also reported. Their identity and proposed structures were according to elemental analysis, FTIR spectroscopy, UV-VIS spectrophotometry (electronic spectra) and Bohr magnetic moments, as well as thermogravimetric analysis (TGA) results. A look at the antibacterial and antioxidant activities of synthesized compounds using the methods of the disc diffusion against some selected bacterial isolates and 1,1-diphenyl-2-picryl-hydrazil (DPPH) respectively, showed biological activities in relation to employed standard medicinal drugs. [Mh] Termos MeSH primário: Complexos de Coordenação/química Pirazolonas/química [Mh] Termos MeSH secundário: Antibacterianos/química Antioxidantes/química Cristalografia por Raios X Testes de Sensibilidade Microbiana Fenil-Hidrazinas/química Bases de Schiff/química [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Anti-Bacterial Agents); 0 (Antioxidants); 0 (Coordination Complexes); 0 (Phenylhydrazines); 0 (Pyrazolones); 0 (Schiff Bases); 064F424C9K (phenylhydrazine) [Em] Mês de entrada: 1703 [Cu] Atualização por classe: 170315 [Lr] Data última revisão: 170315 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 160524 [St] Status: MEDLINE

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[PMID]: 27135906 [Au] Autor: Krishnasamy SK; Namasivayam V; Mathew S; Eakambaram RS; Ibrahim IA; Natarajan A; Palaniappan S [Ad] Endereço: Department of Pharmaceutical Chemistry, Medicinal Chemistry Research, KMCH College of Pharmacy, Kovai Estate, Coimbatore, India. [Ti] Título: Design, Synthesis, and Characterization of Some Hybridized Pyrazolone Pharmacophore Analogs against Mycobacterium tuberculosis. [So] Source: Arch Pharm (Weinheim);349(5):383-97, 2016 May. [Is] ISSN: 1521-4184 [Cp] País de publicação: Germany [La] Idioma: eng [Ab] Resumo: Twenty-seven hybridized pyrazolone analogs were designed, docked, synthesized in two series and evaluated for their in vitro antimycobacterial properties. In the first series, four Schiff base derivatives, 6b, 7b, 7h, and 7i, show good antitubercular activity with minimum inhibition concentration (MIC) values in the range of 32.56-42.55 µM. In the second series, two compounds, 8b and 8c, possessed significant antitubercular activity with MIC <0.37 and <0.44 µM, respectively; they were even more potent than the standards pyrazinamide (12.99 µM), ciprofloxacin (4.82 µM), and streptomycin (5.36 µM), with a selectivity index of >630. Compounds 8b and 8c showed shikimate kinase inhibition activity at 5.84 and 6.93 µM, respectively. The activity and docking results lead to the conclusion that the compounds without double bond in the imine side chain and hydrophobic clashes at the pyrazolone end are necessary for good accommodation in the binding pocket and for imparting flexibility. All the compounds were also tested for antimicrobial activity (antibacterial and antifungal) and show highly significant activities against all the microorganisms tested. [Mh] Termos MeSH primário: Antituberculosos/síntese química Antituberculosos/farmacologia Desenho de Drogas Mycobacterium tuberculosis/efeitos dos fármacos Pirazolonas/química Pirazolonas/farmacologia [Mh] Termos MeSH secundário: Antituberculosos/química Ciprofloxacino/farmacologia Testes de Sensibilidade Microbiana Simulação de Acoplamento Molecular Fosfotransferases (Aceptor do Grupo Álcool)/antagonistas & inibidores Pirazinamida/farmacologia Pirazolonas/síntese química Bases de Schiff/química Bases de Schiff/farmacologia Estreptomicina/farmacologia Relação Estrutura-Atividade [Pt] Tipo de publicação: JOURNAL ARTICLE [Nm] Nome de substância: 0 (Antitubercular Agents); 0 (Pyrazolones); 0 (Schiff Bases); 2KNI5N06TI (Pyrazinamide); 5E8K9I0O4U (Ciprofloxacin); EC 2.7.1.- (Phosphotransferases (Alcohol Group Acceptor)); EC 2.7.1.71 (shikimate kinase); Y45QSO73OB (Streptomycin) [Em] Mês de entrada: 1704 [Cu] Atualização por classe: 170417 [Lr] Data última revisão: 170417 [Sb] Subgrupo de revista: IM [Da] Data de entrada para processamento: 160503 [St] Status: MEDLINE [do] DOI: 10.1002/ardp.201600019

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