Comfa
Mostrando 1-12 de 13 artigos, teses e dissertações.
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1. Structure-based drug design studies on a series of aldolase inhibitors
A tripanossomíase africana, também conhecida como doença do sono, é responsável por um grande número de mortes na África. Até o presente, não há tratamento seguro e eficaz disponível. A enzima aldolase do parasita Trypanosoma brucei é um alvo atrativo e validado para o desenvolvimento de novos fármacos. Uma série de ésteres fosfóricos foi est
J. Braz. Chem. Soc.. Publicado em: 2013-02
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2. Desenhos de estruturas químicas correlacionam-se com propriedades biológicas: MIA-QSAR
Descriptors in multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR) are pixels of bidimensional images of chemical structures (drawings), which were used to model the trichomonicidal activities of a series of benzimidazole derivatives. The MIA-QSAR model showed good predictive ability, with r², q² and r val. ext.²
Química Nova. Publicado em: 2012
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3. Design of tubulin ligands with antitumor properties / Planejamento de ligantes da tubulina com propriedades antitumorais
O planejamento de moduladores da dinâmica dos microtúbulos, a partir da ligação à αβ-tubulina, constitui importante estratégia para a terapia do câncer. Os efeitos de inibição da polimerização da tubulina ou de estabilização dos microtúbulos são promovidos pela interação de compostos em cavidades específicas da proteína alvo. A
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 03/10/2011
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4. Modelagem molecular de uma série de compostos inibidores da enzima integrase do vírus HIV-1 / Molecular modelling for a series of integrase HIV-I inhibitors
An essential step in the HIV life cycle is integration of the viral DNA into the host chromosome. This step is catalyzed by a 32-kDa viral enzyme HIV integrase (IN). HIV-1 IN is an important and validated target, and the drugs that selectively inhibit this enzyme, when used in combination with reverse transcriptase (RT) and protease (PR) inhibitors, are beli
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 20/07/2011
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5. Estudos de relações estrutura-atividade quantitativas (QSAR) de bis-benzamidinas com atividade antifúngica
This paper describes 2D-QSAR and 3D-QSAR studies against Candida albicans and Cryptococcus neofarmans for a set of 20 bisbenzamidines. In the studies of 2D-QSAR with C. albicans it was obtained a correlation between log MIC-1 and lipolo component-Z (r² = 0.68; Q² = 0.51). In the case of C. neofarmans a correlation between log MIC-1 and lipolo component-Z a
Química Nova. Publicado em: 2010
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6. Structural and chemical basis for anticancer activity of a series of²-tubulin ligands: molecular modeling and 3D QSAR studies
Uma estratégia importante para a terapia do câncer é o planejamento de modulares que interferem na dinâmica dos microtúbulos através de sua ligação específica à subunidade ² da tubulina. No presente trabalho, estudos de análise comparativa dos campos moleculares (CoMFA) foram realizados com uma série de análogos do discodermolídeo com ação a
Journal of the Brazilian Chemical Society. Publicado em: 2009
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7. MIA-QSAR MODELING biological activity of inhibitors of phosphodiesterase type-5. / Modelagem Mia-Qsar das atividades biolÃgicas de inibidores de fosfodiesterase tipo-5.
The use of theoretical models to represent and manipulate molecular structures, study chemical reactions and establish relationships between structure and matter properties constitutes the field of application of molecular modeling. In this context, several molecular modeling methods have been developed and should be tested and validated in regard to its app
Publicado em: 2009
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8. Molecular modeling of arylpiperazine compounds and their interactions with the 5-HT1A receptor / Modelagem molecular de compostos arilpiperazínicos e suas interações com o receptor 5-HT1A
Selective serotonin reuptake inhibitors (SSRIs) are the most important class of antidepressants in current clinical use. However, they present the serious drawback of a delay of two to six weeks in the onset of therapeutic effect. Clinical studies have shown that when a 5-HT1A receptor antagonist is administrated along with a SSRI, an increase of extracellul
Publicado em: 2008
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9. Quantitative Structrure activity relationships for a series of HIV-1 protease inhibitors. / Estudos das relações quantitativas entre a estrutura e atividade de uma série de inibidores da protease do vírus HIV-1
The Human Immunodeficiency Virus Type 1 Protease (HIV-1 PR, EC 3.4.23.16) is a macromolecular target of great importance for the therapy of the Acquired Immunodeficiency Syndrome (AIDS). Major pharmaceutical companies around the world concentrate several efforts on studies concerning this enzyme, which since saquinavir (Invirase®) reached the market in 1
Publicado em: 2007
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10. Um novo modelo para os sítios de interação dos antagonistas H2, baseado na caracterização química dos sítios primário e secundário por QSAR- 3D
A new model for the H2 antagonists binding site is postulated based on adsorption coefficient values of sixteen antagonists, in the affinities constants of the primary and secondary binding sites, and in the chemical characterization of these sites by 3D-QSAR. All study compounds are in the extended conformation and deprotonated form. The lateral validation
Química Nova. Publicado em: 2003-08
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11. Mutation of the putative nucleotide binding site of the Bacillus subtilis membrane protein ComFA abolishes the uptake of DNA during transformation.
ComFA is a membrane protein required for the uptake of transforming DNA following its binding to the Bacillus subtilis competent-cell surface. ComFA, which resembles members of the DEAD family of ATP-driven helicases, contains sequences similar to those found in many ATP-binding proteins and thought to represent the ATP-binding sites of these proteins. We ha
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12. Three-Dimensional Quantitative Structure-Activity Relationship and Comparative Molecular Field Analysis of Dipeptide Hydroxamic Acid Helicobacter pylori Urease Inhibitors
A homology model of Helicobacter pylori urease was developed by using the crystal structure of urease from Klebsiella aerogenes (EC 3.5.1.5) as a template. The acetohydroxamic acid moiety was docked into the active pocket of the enzyme model, followed by relaxation of the complex by use of molecular dynamics. The resulting conformation was used as a template
American Society for Microbiology.