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Registros recuperados: 22
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1-aryl-3-(4-(7-methylthieno[3,2-d]pyrimidin-4-yloxy)phenyl)ureas: synthesis and molecular modelling studies using VEGFR-2 IPB - Escola Superior Agrária
Soares, Pedro; Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Borges, Fernanda; Queiroz, Maria João R.P..
The development of anticancer drugs inhibiting angiogenesis has been an area of extensive research in the past decade. Angiogenesis is a requirement for tumor growth and metastasis and occurs through several signalling pathways. One key pathway that initiates proliferation and migration of endothelial cells is signalling through the vascular endothelial growth factor receptor-2 (VEGFR-2).1 Therefore, small molecules that block this signalling pathway through inhibition of VEGFR-2 tyrosine kinase activity could potentially inhibit angiogenesis and tumor growth. Recently works describing thienopyrimidine2 and thienopyrimidine 1,3-diarylureas3 as VEGFR-2 inhibitors have emerged in the literature. Here we present the synthesis of new...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6079
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1-Aryl-3-[4-(thieno[3,2-d]pyrimidin-4-yloxy)phenyl]ureas as potential inhibitors of VEGFR-2: synthesis and molecular modelling studies IPB - Escola Superior Agrária
Soares, Pedro; Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Borges, Fernanda; Queiroz, Maria João R.P..
Angiogenesis is a requirement for tumor growth and metastasis and occurs through several signalling pathways. One key pathway that initiates proliferation and migration of endothelial cells is signalling through the vascular endothelial growth factor receptor-2 (VEGFR-2).1 Therefore, small molecules that block this signalling pathway through inhibition of the VEGFR tyrosine kinase activity could potentially inhibit angiogenesis and tumour growth. Recently works describing thienopyrimidines2 and thienopyridine ureas3 as inhibitors of VEGFR-2 have appeared in the literature. Here we present the synthesis of new 1,3-diarylureas 2 starting by regioselective nucleophilic substitution of the 4-chlorothieno[3,2-d]pyrimidine with 4-aminophenol to obtain...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6077
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A convenient high performance computing (HPC) methodology for virtual screening using Autodock 4 IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3551
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A QCAR model for predicting antioxidant activity of wild mushrooms IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Wild mushrooms have been described as sources of natural antioxidants, particularly phenolic compounds. However, many other compounds present in wild mushrooms can also act as antioxidants (reducers), so whole extracts from a wide range of species need to be examined. To gain further knowledge in this area, the relationship between the antioxidant potential (scavenging effect and reducing power) and chemical composition of twenty three samples from seventeen Portuguese wild mushroom species was investigated. A wide range of analytical parameters reported by our research group (including ash, carbohydrates, proteins, fat, monounsaturated fatty acids, polyunsaturated fatty acids, saturated fatty acids, phenolics, flavonoids, ascorbic acid and -carotene)...
Tipo: Article Palavras-chave: Wild mushrooms; Chemical composition; Antioxidant activity; QCAR; PLS.
Ano: 2009 URL: http://hdl.handle.net/10198/2615
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ChemT, a software for building template-based 3D chemical libraries. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Daniel, Pedro O.M.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2010 URL: http://hdl.handle.net/10198/3329
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ChemT, an open-source software for building template-based chemical libraries IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Daniel, Pedro O.M.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and...
Tipo: Article Palavras-chave: Mushrooms; Nutraceuticals; Breast cancer; Molecular Docking; AutoDock4.
Ano: 2011 URL: http://hdl.handle.net/10198/6231
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Desenvolvimento de ferramentas de bioinformática para aplicação em Química Medicinal: MOLA e ChemT. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
O desenvolvimento de novas ferramentas computacionais é uma parte integral da área da bioinformática. A disponibilização destas ferramentas em modalidade de acesso livre permitir o acesso a um maior número de utilizadores e facilita significativamente o seu desenvolvimento pela facilidade de troca de ideias entre utilizadores. Neste trabalho, serão apresentados dois softwares desenvolvidos pelo nosso grupo de investigação: 1) MOLA1 que automatiza o screening virtual de bibliotecas de compostos com baixa massa molar, utilizando as ferramentas de docking AutoDock4 e AutoDock Vina; 2) ChemT2 que permite a geração de bibliotecas de compostos análogos de baixa massa molar, tendo como base uma estrutura química de interesse. Será ainda apresentado um exemplo de...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6072
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Docking studies using proteins involved in breast cancer and low molecular weight compounds found in wild mushrooms IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Resumo publicado em revista
Tipo: ConferenceObject
Ano: 2010 URL: http://hdl.handle.net/10198/3365
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Farnesoid X Receptor: Docking model validation IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3526
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Mdm2 as a potential target for mushrooms LMW compounds. IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
In some human cancer cases, the activity of p53 is inhibited by the overexpressed Mdm2 (E3 ubiquitin-protein ligase Mdm2) oncoprotein.1 Mdm2 acts as an ubiquitin ligase, resulting in p53 ubiquitination and subsequent p53 proteasomal degradation. The disruption of the Mdm2-p53 interaction using small-molecule inhibitors is recognized as a promising strategy for anticancer drug design.2 Mushrooms are a vast and yet largely untapped source of powerful new pharmaceutical products. In particular, and most importantly for modern medicine, they represent an unlimited source of compounds with antitumor and immunostimulating properties.3 In this study, a total of 85 LMW (low molecular weight) compounds present in mushrooms were used in a protein-ligand docking...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6074
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Methyl 3-[4-(3-arylureido)phenylamino]thieno[3,2-b]pyridine-2-carboxylates as potential inhibitors of VEGFR-2: synthesis and molecular modelling studies. IPB - Escola Superior Agrária
Peixoto, Daniela; Calhelha, Ricardo C.; Dias, Sofia; Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
When over expressed or mutated, protein tyrosine kinases become potent oncoproteins that cause deregulated cell growth angiogenesis and metastasis. Because of these characteristics, they are targets for small molecule inhibitors in the treatment of cancer. Recently some thieno[3,2-c]pyridine 1,3-diarylurea derivatives were prepared as VEGFR-2 (vascular endothelium growth factor receptor-2) inhibitors.1 Here we present the synthesis of methyl 3-[4-(3-arylureido)phenylamino]thieno[3,2-b]pyridine-2-carboxylates 2 in excellent yields, by reaction of the methyl 3-(4-aminophenylamino)thieno[3,2-b]pyridine-2-carboxylate 1, prepared also by us, with different arylisocyanates (Scheme).
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6006
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Methyl 3-amino-6-[4 or 3 or 2-(3-arylureido)phenyl]thieno[3,2-b]pyridine-2-carboxylates: synthesis and molecular modelling studies using VEGFR-2. IPB - Escola Superior Agrária
Peixoto, Daniela; Dias, Sofia; Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
The membrane receptor tyrosine kinases (RTKs), possess both extracellular and intracellular domains and selectively catalyze the phosphorylation of tyrosine hydroxyl groups in response to binding of certain extracellular growth factors. RTK signalling pathways are normally highly regulated, yet their over-activation has been shown to promote the growth, survival, and metastasis of cancer cells, and has been associated with the progression of various human cancers. Recently some thieno[3,2-c]pyridine 1,3-diarylurea derivatives were prepared as VEGFR-2 (vascular endothelium growth factor receptor-2) inhibitors.1 Here we present the synthesis of methyl 3-amino-6-[4 or 3 or 2-(3-arylureido)phenyl]thieno[3,2-b]pyridine-2-carboxylates 2 by reaction of the methyl...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6075
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MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Background: Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters. There are a number of software tools that perform virtual screening using AutoDock4 but they require access to dedicated Linux computer clusters. Also no software is available for performing virtual screening with Vina using computer clusters. In this paper we present MOLA, an easy-to-use graphical user interface tool that automates parallel virtual screening using AutoDock4 and/or Vina in bootable non-dedicated computer clusters. Implementation: MOLA automates several tasks including: ligand preparation, parallel AutoDock4/Vina...
Tipo: Article
Ano: 2010 URL: http://hdl.handle.net/10198/3040
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MOLA: a tool for automation of parallel virtual docking using AutoDock Vina in a heterogeneous set of computer clusters IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
The use of molecular docking lo search large databases of compounds for possible ligands of a protein receptor is usually termed virtual screening and has been successfully applied in several therapeutic programs at the lead discovery stage. However, large scale virtual screening is lime demanding and usually requires dedicated High Performance Computing (H PC) systems.
Tipo: ConferenceObject
Ano: 2009 URL: http://hdl.handle.net/10198/3698
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Nova metodologia computacional de “Docking” proteína-ligando utilizando o AutoDock4 IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2009 URL: http://hdl.handle.net/10198/3525
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O potencial antioxidante dos fitoquímicos IPB - Escola Superior Agrária
Ferreira, Isabel C.F.R.; Barros, Lillian; Froufe, Hugo J.C.; Abreu, Rui M.V..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3524
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QCAR models to predict wild mushrooms radical scavenging activity, reducing power and lipid peroxidation inhibition IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Wild mushrooms have become attractive as a source of physiologically beneficial compounds including antioxidants such as phenolic compounds and tocopherols. The concentrations of antioxidant compounds (phenolics and -tocopherol) and EC50 values of antioxidant activity (concentration required to achieve 50% of radical scavenging activity and lipid peroxidation inhibition, or 0.5 of absorbance in reducing power) were analyzed by partial least square (PLS) regression analysis. Three QCAR (Quantitative Composition-Activity Relationship) models were constructed and their robustness and predictability were verified by internal and external cross-validation methods. Antioxidant activity correlated well with phenolics and -tocopherol contents, the major...
Tipo: Article Palavras-chave: Wild mushrooms; Phenolics; Alpha-tocopherol; Antioxidant activity; QCAR; PLS.
Ano: 2011 URL: http://hdl.handle.net/10198/6271
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Rational design of thieno[3,2-b]pyridines as potential new VEGFR-2 inhibitors based on improved docking scores. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
Angiogenesis is the process of new blood vessel formation from pre-existing vascular networks by capillary sprouting, and plays an important role in the pathogenesis of several disorders including cancer, proliferative retinopathies and rheumatoid arthritis. A key regulatory pathway of angiogenesis is mediated by the vascular endothelial growth factor (VEGF) and its cell membrane tyrosine kinase receptor VEGFR-2 (also know as KDR kinase) [1]. Several VEGFR-2 inhibitors have emerged as promising anti-angiogenic agents for possible treatment against a wide variety of cancers including: sorafenib, sunitinib, and pazopanib, that have been approved for the treatment of advanced renal cell carcinoma. Several scaffolds have been studied for anti-VEGFR-2 activity...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6082
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Imprime registro no formato completo
Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and...
Tipo: Article Palavras-chave: Mushrooms; Nutraceuticals; Breast cancer; Molecular docking; AutoDock4.
Ano: 2011 URL: http://hdl.handle.net/10198/6032
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Imprime registro no formato completo
Valorização de cogumelos silvestres como alimentos funcionais: estudos de química computacional. IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
As interacções intermoleculares desempenham um papel essencial nos diversos processos biológicos, sendo fundamental a compreensão destas interacções nos Sectores das Indústrias Farmacêuticas e de Alimentos Funcionais. Os cogumelos representam uma fonte ilimitada de compostos com propriedades antitumorais e imunoestimulantes, e o seu consumo foi já relacionado com a redução do risco de cancro da mama. No presente trabalho, foram desenvolvidos dois estudos in silico com o intuito de compreender algumas das interacções moleculares presentes em cogumelos e responsáveis pela sua bioactividade. A técnica dos Mínimos Quadrados Parciais foi utilizada para avaliar a relação entre o potencial antioxidante (efeitos bloqueadores de radicais livres e poder redutor) e a...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6067
Registros recuperados: 22
Primeira ... 12 ... Última
 

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