A structure-activity relationship study of quinone compounds with trypanocidal activity

A set of 25 quinone compounds with anti-trypanocidal activity was studied by using the density functional theory (DFT) method in order to calculate atomic and molecular properties to be correlated with the biological activity. The chemometric methods principal component analysis (PCA), hierarchical cluster analysis (HCA), stepwise discriminant analysis (SDA), Kth nearest neighbor (KNN) and soft independent modeling of class analogy (SIMCA) were used to obtain possible relationships between the calculated descriptors and the biological activity studied and to predict the anti-trypanocidal activity of new quinone compounds from a prediction set. Four descriptors were responsible for the separation between the active and inactive compounds: T-5 (torsion angle), QTS1 (sum of absolute values of the atomic charges), VOLS2 (volume of the substituent at region B) and HOMO-1 (energy of the molecular orbital below HOMO). These descriptors give information on the kind of interaction that occurs between the compounds and the biological receptor. The prediction study was done with a set of three new compounds by using the PCA, HCA, SDA, KNN and SIMCA methods and two of them were predicted as active against the Trypanosoma cruzi. (c) 2005 Elsevier SAS. All rights reserved.

Time evolution of the structure function and dynamical scaling in porous SnO2 dry gels

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Strangeness content and structure function of the nucleon in a statistical quark model

The strangeness content of the nucleon is determined from a statistical model using confined quark levels, and is shown to have a good agreement with the corresponding values extracted from experimental data. The quark levels are generated in a Dirac equation that uses a linear confining potential (scalar plus vector). With the requirement that the result for the Gottfried sum rule violation, given by the New Muon Collaboration (NMC), is well reproduced, we also obtain the difference between the structure functions of the proton and neutron, and the corresponding sea quark contributions.

Pion structure function within the instanton model

The leading-twist valence-quark distribution function in the pion is obtained at a low normalization scale of an order of the inverse average size of an instanton pc. The momentum dependent quark mass and the quark-pion vertex are constructed in the framework of the instanton liquid model, using a gauge invariant approach. The parameters of instanton vacuum, the effective instanton radius and quark mass, are related to the vacuum expectation values of the lowest dimension quark-gluon operators and to the pion low energy observables. An analytic expression for the quark distribution function in the pion for a general vertex function is derived. The results are QCD evolved to higher momentum-transfer values, and reasonable agreement with phenomenological analyses of the data on parton distributions for the pion is found. ©2000 The American Physical Society.

The small x behavior of the gluon structure function from total cross-sections

Within a QCD-based eikonal model with a dynamical infrared gluon mass scale we discuss how the small x behavior of the gluon distribution function at moderate Q 2 is directly related to the rise of total hadronic cross-sections. In this model the rise of total cross-sections is driven by gluon-gluon semihard scattering processes, where the behavior of the small x gluon distribution function exhibits the power law xg(x, Q 2) = h(Q 2)x( -∈). Assuming that the Q 2 scale is proportional to the dynamical gluon mass one, we show that the values of h(Q 2) obtained in this model are compatible with an earlier result based on a specific nonperturbative Pomeron model. We discuss the implications of this picture for the behavior of input valence-like gluon distributions at low resolution scales. © 2008 World Scientific Publishing Company.

On the kaon' s̄ structure function from the strangeness asymmetry in the nucleon

We propose a phenomenological approach based in the meson cloud model to obtain the strange quark structure function inside a kaon, considering the strange quark asymmetry inside the nucleon. © 2009 American Institute of Physics.

Statistical quark model for the nucleon structure function

A statistical quark model, with quark energy levels given by a central linear confining potential is used to obtain the light sea-quark asymmetry, d̄/ū, and also for the ratio d/u, inside the nucleon. After adjusting a temperature parameter by the Gottfried sum rule violation, and chemical potentials by the valence up and down quark normalizations, the results are compared with experimental data available. © 2009 American Institute of Physics.

Improved statistical quark model for the nucleon structure function

An improved statistical quark model, with quark energy levels given by a central linear confining potential, is used to obtain the light sea-quark asymmetry, d̄/ū, and also for the corresponding difference d̄-ū, inside the nucleon. In the model, a temperature parameter is adjusted by recent results obtained for the Gottfried sum rule violation, with two chemical potentials adjusted by the valence up and down quark normalizations. The results are compared with available recent experimental data. © 2010 American Institute of Physics.

Structure-function relationships of the peptide Paulistine: A novel toxin from the venom of the social wasp Polybia paulista

Background: The peptide Paulistine was isolated from the venom of wasp Polybia paulista. This peptide exists under a natural equilibrium between the forms: oxidised - with an intra-molecular disulphide bridge; and reduced - in which the thiol groups of the cysteine residues do not form the disulphide bridge. The biological activities of both forms of the peptide are unknown up to now. Methods: Both forms of Paulistine were synthesised and the thiol groups of the reduced form were protected with the acetamidemethyl group [Acm-Paulistine] to prevent re-oxidation. The structure/activity relationships of the two forms were investigated, taking into account the importance of the disulphide bridge. Results: Paulistine has a more compact structure, while Acm-Paulistine has a more expanded conformation. Bioassays reported that Paulistine caused hyperalgesia by interacting with the receptors of lipid mediators involved in the cyclooxygenase type II pathway, while Acm-Paullistine also caused hyperalgesia, but mediated by receptors involved in the participation of prostanoids in the cyclooxygenase type II pathway. Conclusion: The acetamidemethylation of the thiol groups of cysteine residues caused small structural changes, which in turn may have affected some physicochemical properties of the Paulistine. Thus, the dissociation of the hyperalgesy from the edematogenic effect when the actions of Paulistine and Acm-Paulistine are compared to each other may be resulting from the influence of the introduction of Acm-group in the structure of Paulistine. General significance: The peptides Paulistine and Acm-Paulistine may be used as interesting tools to investigate the mechanisms of pain and inflammation in future studies. © 2013 Elsevier B.V.

Structure-activity relationship of compounds which are anti-schistosomiasis active

O método do orbital molecular AM1 foi empregado para calcular um conjunto de descritores moleculares para vinte neolignanas sintéticas com atividade anti-esquistossomose. O método de reconhecimento de padrão (análise de componentes principais ACP, análise de conglomerados AC e análise de discriminante) foi utilizado para obter a relação entre a estrutura molecular e a atividade biológica. O conjunto de moléculas foi classificado em dois grupos de acordo com seus graus de atividade biológica. Estes resultados permitem que, projete-se racionalmente novos compostos, potenciais candidatos à síntese e à avaliação biológica.

A structure-activity relationship (SAR) study of neolignan compounds with anti-schistosomiasis activity

Um conjunto de dezoito compostos de neolignanas com atividade antiesquistossomose foi estudado com o método semi-empírico PM3 e outros métodos teóricos com o intuito de avaliar algumas propriedades (variáveis ou descritores) moleculares selecionadas e correlacioná-las com a atividade biológica. Análise exploratória dos dados (análise de componentes principais, PCA, e análise hierárquica de agrupamentos, HCA), análise discriminante (DA) e o método KNN foram utilizados na obtenção de possíveis correlações entre os descritores calculados e a atividade biológica em questão e na predição da atividade antiesquistossimose de algumas moléculas teste. Os descritores moleculares responsáveis pela separação entre os compostos ativos e inativos foram: energia de hidratação (HE), refratividade molecular (MR) e carga sobre o átomo C19 (Q19). Estes descritores fornecem informações a respeito do tipo de interação que pode ocorrer entre os compostos e seu respectivo receptor biológico. Após a construção do modelo para compostos ativos e inativos, os métodos PCA, HCA, DA e KNN foram empregados em um estudo de predição. Foram estudados 10 novos compostos e somente 5 deles foram classificados como ativos contra esquistossomose.

Biology of bone tissue: structure, function, and factors that influence bone cells

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Structure-activity relationship of mastoparan analogs: effects of the number and positioning of Lys residues on secondary structure, interaction with membrane-mimetic systems and biological activity

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)