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Registros recuperados: 35
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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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Antioxidants in wild mushrooms IPB - Escola Superior Agrária
Ferreira, Isabel C.F.R.; Barros, Lillian; Abreu, Rui M.V..
Maintenance of equilibrium between free radical production and antioxidant defences (enzymatic and non enzymatic) is an essential condition for normal organism functioning. When this equilibrium has a tendency for the production of free radicals we say that the organism is in oxidative stress. In this situation, excess free radicals may damage cellular lipids, proteins and DNA, affecting normal function and leading to various diseases. In aerobic organisms, the free radicals are constantly produced during the normal cellular metabolism, mainly in the form of Reactive Oxygen Species (ROS) and Reactive Nitrogen Species (RNS). Exposition of the organism to free radicals has led to the development of endogenous defence mechanisms to eliminate them. These...
Tipo: Article
Ano: 2009 URL: http://hdl.handle.net/10198/2855
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Anti-proliferative activity of thieno[3,2-b]pyridine derivatives in tumoral and primary hepatic cell lines. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R.; Adega, Filomena; Chaves, Raquel.
Tipo: ConferenceObject
Ano: 2010 URL: http://hdl.handle.net/10198/3367
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Chemical, biochemical and electrochemical assays to evaluate antioxidant properties of three new diarylamines in the thieno[3,2-b]pyridine series. IPB - Escola Superior Agrária
Calhelha, Ricardo C.; Abreu, Rui M.V.; Vilas-Boas, Miguel; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
The continuous discovery of new synthetic products with antioxidant activity is of primary importance as they may substitute with advantage the currently used antioxidant compounds. The reducing properties of diarylamines make them very important as antioxidants, especially as radical scavengers as it has been demonstrated by our and other research groups.1-3 Three di(hetero)arylamines were prepared by C–N coupling of the methyl 3-amino-6-bromothieno[3,2-b]pyridine-2-carboxylate with bromonitrobenzenes and further reduced to the amino compounds 1a-c.4
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6087
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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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Electrochemical evaluation of the redox-properties of diarylamines in the 2,3-dimethylbenzo[b]thiophene series IPB - Escola Superior Agrária
Falcão, Soraia; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Vilas-Boas, Miguel; Queiroz, Maria João R.P..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3531
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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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Ground-cover systems in non-irrigated olive orchards IPB - Escola Superior Agrária
Rodrigues, M.A.; Lopes, João; Pavão, Francisco; Cabanas, J.E.; Arrobas, Margarida; Abreu, Rui M.V.; Correia, Carlos; Moutinho-Pereira, José.
Currently, in NE Portugal, we are advising farmers to adopt ground-cover systems in olive orchards instead of tillage. Most of soils are on steep slopes and have very low organic matter content (Arrobas and Rodrigues, 2002). This consequently creates huge problems for soil conservation. However, we need strong arguments to convince the farmers. Tillage in a very old and ingrained practice; it is easy, pleasant and in some ways it works. Alternative management systems, such as the use of herbicides or cover crops, need a high degree of technical expertise. Ground-cover systems affect crop growth and yields by influencing weed competition, water use efficiency, nutrient uptake, soil fertility and soil conservation. In order to evaluate the multiple aspects...
Tipo: Article
Ano: 2006 URL: http://hdl.handle.net/10198/3135
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Insights in the antioxidant activity of diarylamines from the 2,3-dimethylbenzo[b]thiophene by the redox profile IPB - Escola Superior Agrária
Abreu, Rui M.V.; Falcão, Soraia; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P.; Vilas-Boas, Miguel.
Cyclic voltammetry was used to evaluate the antioxidant activity of 7-aryl or 7-heteroarylamino-2,3-dimethylbenzo[b]thiophenes previously synthesized by some of us, comparing their oxidation potentials with those of the well-known synthetic standards (BHA, BHT). Compounds with electron-donating groups on the arylamine moiety have lower Ep/2 than compounds with electron-withdrawing groups or electron-deficient rings (pyridines). The position of the methoxy group on the arylamine moiety also changes the oxidation potential: lower Ep/2 for the diarylamines with methoxy groups in the para position. Comparing the first peak potential with the ones of BHA and BHT, the diarylamine compounds show lower oxidation potential, and therefore higher reducing power. A...
Tipo: Article Palavras-chave: Benzo[b]thiophene; Diarylamines; Antioxidant properties; Electrochemical assays.
Ano: 2009 URL: http://hdl.handle.net/10198/2717
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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
Registros recuperados: 35
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