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Registros recuperados: 35
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New methoxylated di(hetero)arylamines derivatives of a thienopyridine: synthesis and antioxidant activity using different methods IPB - Escola Superior Agrária
Queiroz, Maria João R.P.; Calhelha, Ricardo C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3527
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New potential anti-hepatocellular carcinoma (HCC) agents: in vitro evaluation of anti-HCC activity and hepatotoxicity of 6-substituted methyl 3-aminothieno[3,2-b]pyridine-2-carboxylates and QSAR studies. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R.; Calhelha, Ricardo C.; Adega, Filomena; Chaves, Raquel.
Hepatocellular carcinoma (HCC) is a major health problem with more than 660,000 new cases per year worldwide [1]. HCC is resistant to commonly used treatments like chemotherapy and radiotherapy and new anti-HCC therapies are urgently needed. Sorafenib was the first approved small molecule against HCC and underlines the importance of identifying potential new anti-HCC drugs [2]. Thirty-two 6-substituted methyl 3-aminothieno[3,2-b]pyridine-2-carboxylates, previously prepared by some of us [3,4], were evaluated as potential new anti-HCC agents by studying their in vitro cell growth inhibition on human HepG2 cells, generally regarded as a good HCC model, and hepatotoxicity using a porcine liver primary cell culture (PLP1). The presence of amino groups linked...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6008
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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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QSAR studies on di(hetero)arylamines derivatives of benzo[b]thiophenes as free radical scavengers IPB - Escola Superior Agrária
Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
Synthetic antioxidants are widely used in food industry y, but because of toxic and carcinogenic effects revealed by some compounds such as BHA and BHT, their use is being restricted. The pursuit for novel compounds with antioxidant properties gained higher significance, since these compounds may contribute for the prevention of diseases in which free radicals are implicated.
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3707
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QSAR studies on di(hetero)arylamines derivatives of benzo[b]thiophenes as free radical scavengers IPB - Escola Superior Agrária
Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
A QSAR study was developed in order to model the antioxidant activity, specifically the radical scavenger activity (RSA), of 26 di(hetero)arylamines’ derivatives of benzo[b]thiophenes. The QSAR model was constructed, using the partial least squares projection of latent structures (PLS) method, and its robustness and predictability were verified by internal and external cross-validation methods. A total of 4 molecular descriptors, belonging to RDF (Radial Distribution Function) descriptors (RDF020e and RDF045e) and 2D-autocorrelation descriptors (GATS8p and MATS5e) were selected to build the QSAR model. RDF descriptors seem to relate the presence of electronegative atoms at the inner atmosphere of the compounds to increase RSA. 2D-Autocorrelation...
Tipo: Article Palavras-chave: Benzo[b]thiophenes; Di(hetero)arylamines; Antioxidants; QSAR; PLS.
Ano: 2009 URL: http://hdl.handle.net/10198/2649
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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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Stress oxidativo, antioxidantes e fitoquímicos IPB - Escola Superior Agrária
Ferreira, Isabel C.F.R.; Abreu, Rui M.V..
A manutenção do equilíbrio entre a produção de radicais livres e as defesas antioxidantes (enzimas e moléculas não enzimáticas) é uma condição essencial para o funcionamento normal do organismo. Quando este equilíbrio tende para a produção de radicais livres dizemos que o organismo está em stress oxidativo, e nestas situações os radicais livres em excesso podem oxidar e danificar lípidos celulares, proteínas e DNA, inibindo a sua função normal e conduzindo a várias doenças. Em organismos aeróbios, os radicais livres são constantemente produzidos durante o funcionamento normal da célula, na maior parte sob a forma de espécies reactivas de oxigénio (ROS) e de nitrogénio (RNS). A exposição dos organismos a radicais livres, conduziu ao desenvolvimento de...
Tipo: Article Palavras-chave: Stress oxidativo; Antioxidantes; Fitoquímicos; Oxidative stress; Antioxidants; Phytochemicals.
Ano: 2007 URL: http://hdl.handle.net/10198/2711
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Synthesis and antioxidant activity of new methoxylated di(hetero)arylamines derivatives of thieno[3,2-b]pyridines, IPB - Escola Superior Agrária
Queiroz, Maria João R.P.; Calhelha, Ricardo C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Due to their isosterism with pyrrolopyridines or quinolines, thieno[3,2-b]pyridines have attracted much attention because of their potential biological activity [1]. We have prepared the 6-bromothieno[3,2-b]pyridine 1, following a known method used by us for benzo[b]thiophene compounds [2], as component for palladium-catalyzed Buchwald-Hartwig coupling with methoxylated ani lines. The corresponding di(hetero)arylamines 2a-2d were obtained in good yields and were fully characterized (Scheme 1).
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3708
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Synthesis of aminodiarylamines in the thieno[3,2-b]pyridine series and effects on tumor cell growth inhibition, cell cycle and apoptosis IPB - Escola Superior Agrária
Calhelha, Ricardo C.; Ferreira, Isabel C.F.R.; Abreu, Rui M.V.; Vale-Silva, Luís A.; Pinto, Eugénia; Lima, Raquel T.; Alvelos, M. Inês; Vasconcelos, M. Helena; Queiroz, Maria João R.P..
Several series of compounds that include the thienopyridine scaffold have been reported as inhibitors of known cancer therapeutic targets or as inhibitors of cell proliferation in tumor cell lines [1,2]. Our research group has already synthesized several thieno[3,2-b]pyridine derivatives by Pd-catalyzed C-C (Suzuki and Sonogashira) and C-N (Buchwald-Hartwig) couplings and some of them have presented tumor cell growth inhibitory activity in cell lines [3- 5].
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6241
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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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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
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VEGFR2 selective residue flexibility enriches AutoDock Vina docking results IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
VEGFR2 (Vascular Endothelial Growth Factor Receptor 2) is a recognized anti-cancer protein target with already one known inhibitor, soranefib, in the market for therapeutic use.1 Protein-ligand docking tools can be used in order to find potential new VEGFR2 inhibitors. However, the quality of docking results can be affected by the simplification of treating protein structures as rigid entities. Selective residue flexibility is a recent option available on several molecular docking tools, including AutoDock Vina used in this work,2 where only selected residues are allowed to be flexible. This approach is promising as it attempts to provide a more realistic protein environment while preventing an escalation of the computer power need. In this study four...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6035
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Virtual ligand screening studies between mushroom compounds and proteins involved in breast cancer IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2010 URL: http://hdl.handle.net/10198/3336
Registros recuperados: 35
Primeira ... 12 ... Última
 

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