A New Approach to the Prediction of Partition Coefficients in Water/Organic Interfaces

In the present work, a new approach for the determination of the partition coefficient in different interfaces based on the density function theory is proposed. Our results for log P(ow) considering a n-octanol/water interface for a large super cell for acetone -0.30 (-0.24) and methane 0.95 (0.78) are comparable with the experimental data given in parenthesis. We believe that these differences are mainly related to the absence of van der Walls interactions and the limited number of molecules considered in the super cell. The numerical deviations are smaller than that observed for interpolation based tools. As the proposed model is parameter free, it is not limited to the n-octanol/water interface.

Designing Novel Antitrypanosomal Agents from a Mixed Graph-Theoretical Substructural Approach

Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by Trypanosoma cruzi. The great number of deaths and the insufficient effectiveness of drugs against this parasite have alarmed the scientific community worldwide. In an attempt to overcome this problem, a model for the design and prediction of new antitrypanosomal agents was obtained. This used a mixed approach, containing simple descriptors based on fragments and topological substructural molecular design descriptors. A data set was made up of 188 compounds, 99 of them characterized an antitrypanosomal activity and 88 compounds that belong to other pharmaceutical categories. The model showed sensitivity, specificity and accuracy values above 85%. Quantitative fragmental contributions were also calculated. Then, and to confirm the quality of the model, 15 structures of molecules tested as antitrypanosomal compounds (that we did not include in this study) were predicted, taking into account the information on the abovementioned calculated fragmental contributions. The model showed an accuracy of 100% which means that the ""in silico"" methodology developed by our team is promising for the rational design of new antitrypanosomal drugs. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 882-894. 2010

Design of novel antituberculosis compounds using graph-theoretical and substructural approaches

The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed the worldwide scientific community. In an attempt to overcome this problem, two models for the design and prediction of new antituberculosis agents were obtained. The first used a mixed approach, containing descriptors based on fragments and the topological substructural molecular design approach (TOPS-MODE) descriptors. The other model used a combination of two-dimensional (2D) and three-dimensional (3D) descriptors. A data set of 167 compounds with great structural variability, 72 of them antituberculosis agents and 95 compounds belonging to other pharmaceutical categories, was analyzed. The first model showed sensitivity, specificity, and accuracy values above 80% and the second one showed values higher than 75% for these statistical indices. Subsequently, 12 structures of imidazoles not included in this study were designed, taking into account the two models. In both cases accuracy was 100%, showing that the methodology in silico developed by us is promising for the rational design of antituberculosis drugs.

Solvatochromism in Binary Mixtures: First Report on a Solvation Free Energy Relationship between Solvent Exchange Equilibrium Constants and the Properties of the Medium

We have employed UV-vis spectroscopy in order to investigate details of the solvation of six solvatochromic indicators, hereafter designated as ""probes"", namely, 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl) phenolate (RB); 4-[(E)-2-(1-methylpyridinium-4-yl)ethenyl] phenolate, MePM; 1-methylquinolinium-8-olate, QB; 2-bromo-4-[(E)-2-(1-methylpyridinium-4-yl)ethenyl] phenolate, MePMBr, 2,6-dichloro-4-(2,4,6-triphenylpyridinium-1-yl) phenolate (WB); and 2,6-dibromo-4-[(E)-2-(1-methylpyridinium-4-yl)ethenyl] phenolate, MePMBr,, respectively. These can be divided into three pairs, each includes two probes of similar pK(a) in water and different lipophilicity. Solvation has been studied in binary mixtures, BMs, of water, W, with 12 protic organic solvents, S, including mono- and bifunctional alcohols (2-alkoxyethanoles, unsaturated and chlorinated alcohols). Each medium was treated as a mixture of S, W, and a complex solvent, S-W, formed by hydrogen bonding. Values of lambda(max) (of the probe intramolecular charge transfer) were converted into empirical polarity scales, E(T)(probe) in kcal/mol, whose values were correlated with the effective mole fraction of water in the medium, chi w(effective). This correlation furnished three equilibrium constants for the exchange of solvents in the probe solvation shell; phi(W/S) (W substitutes S): phi(S-W/W) (S-W substitutes W), and phi(S-W/S) (S-W substitutes S), respectively. The values of these constants depend on the physicochemical properties of the probe and the medium. We tested, for the first time, the applicability of a new solvation free energy relationship: phi = constant + a alpha(BM) + b beta(BM) + s(pi*(BM) + d delta) + p log P(BM), where a, b, s, and p are regression coefficients alpha(BM), beta(BM), and pi*(BM) are solvatochromic parameters of the BM, delta is a correction term for pi*, and log P is an empirical scale of lipophilicity. Correlations were carried out with two-, three-, and four-medium descriptors. In all cases, three descriptors gave satisfactory correlations; use of four parameters gave only a marginal increase of the goodness of fit. For phi(W/S), the most important descriptor was found to be the lipophilicity of the medium; for phi(S-W/W) and phi(S-W/S), solvent basicity is either statistically relevant or is the most important descriptor. These responses are different from those of E(T)(probe) of many solvatochromic indicators in pure solvents, where the importance of solvent basicity is usually marginal, and can be neglected.

Cellulose swelling by aprotic and protic solvents: What are the similarities and differences?

The swelling of microcrystalline, native and mercerized cotton and eucalyptus celluloses by 16 aprotic solvents was investigated. The number of moles of solvent/anhydroglucose unit, nSw, correlates well with solvent molar volume, basicity and dipolarity/polarizability. Swelling is sensitive to cellulose crystallite size, surface area and the presence of its chains in parallel or anti-parallel arrangements. Use of solvatochromic parameters is a superior alternative to the use of other descriptors, such as Hildebrand`s solubility parameters and Gutmann`s donor numbers. The calculated nSw for 28 protic and aprotic solvents correlated well with their experimental counterparts, although hydrogen bond donation by the solvent was not included.

Cellulose swelling by protic solvents: which properties of the biopolymer and the solvent matter?

The question posed in the title has been addressed by studying the swelling of celluloses at 20 C by twenty protic solvents, including water; linear- and branched-chain aliphatic alcohols; unsaturated aliphatic alcohols, and alkoxyalcohols. The biopolymers investigated included microcrystalline cellulose, MC, native and never-dried mercerized cotton cellulose, cotton and M-cotton, and native and never-dried mercerized eucalyptus cellulose, eucalyptus and M-eucalyptus, respectively. In most cases, better correlations with the physico-chemical properties of the solvents were obtained when the swelling was expressed as number of moles of solvent/anhydroglucose unit, nSw, rather than as % increase in sample weight. The descriptors employed in these correlations included, where available, Hildebrand`s solubility parameters, Gutmann`s acceptor and donor numbers, solvent molar volume, V(S), as well as solvatochromic parameters. The latter, employed for the first time for correlating the swelling of biopolymers, included empirical solvent polarity, E(T)(30), solvent ""acidity"", alpha(S), ""basicity"", beta(S), and dipolarity/polarizability, pi(S)*, respectively. Small regression coefficients and large sums of the squares of the residues were obtained when values of nSw were correlated with two solvent parameters. Much better correlations were obtained with three solvent parameters. The most statistically significant descriptor in the correlation equation depends on the cellulose, being pi(S)* for MC, cotton, and eucalyptus, and V(S) for M-cotton and M-eucalyptus. The best correlations were obtained with the same set of four parameters for all celluloses, namely, solvent pKa (or alpha(S)) beta(S), pi(S)*, and V(S), respectively. These results indicate that the supra-molecular structure of the biopolymer, in particular the average sizes of crystallites and micro-pores, and the presence of its chains in parallel (cellulose I) or anti-parallel (cellulose II) arrangements control its swelling. At least for the present biopolymer/solvent systems, use of solvatochromic parameters is a superior alternative to Hildebrand`s solubility parameters and/or Gutmann`s acceptor and donor numbers. The relevance of these results to the accessibility of the hydroxyl groups of cellulose, hence to its reactivity, is briefly discussed.

A neural networks study of quinone compounds with trypanocidal activity

This work investigates neural network models for predicting the trypanocidal activity of 28 quinone compounds. Artificial neural networks (ANN), such as multilayer perceptrons (MLP) and Kohonen models, were employed with the aim of modeling the nonlinear relationship between quantum and molecular descriptors and trypanocidal activity. The calculated descriptors and the principal components were used as input to train neural network models to verify the behavior of the nets. The best model for both network models (MLP and Kohonen) was obtained with four descriptors as input. The descriptors were 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 provide information on the kind of interaction that occurs between the compounds and the biological receptor. Both neural network models used here can predict the trypanocidal activity of the quinone compounds with good agreement, with low errors in the testing set and a high correctness rate. Thanks to the nonlinear model obtained from the neural network models, we can conclude that electronic and structural properties are important factors in the interaction between quinone compounds that exhibit trypanocidal activity and their biological receptors. The final ANN models should be useful in the design of novel trypanocidal quinones having improved potency.

Chemical profile of rums as a function of their origin. The use of chemometric techniques for their identification

To identify chemical descriptors to distinguish Cuban from non-Cuban rums, analyses of 44 samples of rum from 15 different countries are described. To provide the chemical descriptors, analyses of the the mineral fraction, phenolic compounds, caramel, alcohols, acetic acid, ethyl acetate, ketones, and aldehydes were carried out. The analytical data were treated through the following chemometric methods: principal component analysis (PCA), partial least square-discriminate analysis (PLS-DA), and linear discriminate analysis (LDA). These analyses indicated 23 analytes as relevant chemical descriptors for the separation of rums into two distinct groups. The possibility of clustering the rum samples investigated through PCA analysis led to an accumulative percentage of 70.4% in the first three principal components, and isoamyl alcohol, n-propyl alcohol, copper, iron, 2-furfuraldehyde (furfuraldehyde), phenylmethanal (benzaldehyde), epicatechin, and vanillin were used as chemical descriptors. By applying the PLS-DA technique to the whole set of analytical data, the following analytes have been selected as descriptors: acetone, sec-butyl alcohol, isobutyl alcohol, ethyl acetate, methanol, isoamyl alcohol, magnesium, sodium, lead, iron, manganese, copper, zinc, 4-hydroxy3,5-dimethoxybenzaldehyde (syringaldehyde), methaldehyde (formaldehyde), 5-hydroxymethyl-2furfuraldehyde (5-HMF), acetalclehyde, 2-furfuraldehyde, 2-butenal (crotonaldehyde), n-pentanal (valeraldehyde), iso-pentanal (isovaleraldehyde), benzaldehyde, 2,3-butanodione monoxime, acetylacetone, epicatechin, and vanillin. By applying the LIDA technique, a model was developed, and the following analytes were selected as descriptors: ethyl acetate, sec-butyl alcohol, n-propyl alcohol, n-butyl alcohol, isoamyl alcohol, isobutyl alcohol, caramel, catechin, vanillin, epicatechin, manganese, acetalclehyde, 4-hydroxy-3-methoxybenzoic acid, 2-butenal, 4-hydroxy-3,5-dimethoxybenzoic acid, cyclopentanone, acetone, lead, zinc, calcium, barium, strontium, and sodium. This model allowed the discrimination of Cuban rums from the others with 88.2% accuracy.

A chemometric study of the 5-HT1A receptor affinities presented by arylpiperazine compounds

Arylpiperazine compounds are promising 5-HT1A receptor ligands that can contribute for accelerating the onset of therapeutic effect of selective serotonin reuptake inhibitors. In the present work, the chemometric methods HCA, PCA, KNN, SIMCA and PLS were employed in order to obtain SAR and QSAR models relating the structures of arylpiperazine compounds to their 5-HT1A receptor affinities. A training set of 52 compounds was used to construct the models and the best ones were obtained with nine topological descriptors. The classification and regression models were externally validated by means of predictions for a test set of 14 compounds and have presented good quality, as verified by the correctness of classifications, in the case of pattern recognition studies, and b, the high correlation coefficients (q(2) = 0.76, r(2) = 0.83) and small prediction errors for the PLS regression. Since the results are in good agreement with previous SAR studies, we can suggest that these findings can help in the search for 5-HT1A receptor ligands that are able to improve antidepressant treatment. (c) 2007 Elsevier Masson SAS. All rights reserved.

Artificial Neural Networks and the Study of the Psychoactivity of Cannabinoid Compounds

Cannabinoid compounds have widely been employed because of its medicinal and psychotropic properties. These compounds are isolated from Cannabis sativa (or marijuana) and are used in several medical treatments, such as glaucoma, nausea associated to chemotherapy, pain and many other situations. More recently, its use as appetite stimulant has been indicated in patients with cachexia or AIDS. In this work, the influence of several molecular descriptors on the psychoactivity of 50 cannabinoid compounds is analyzed aiming one obtain a model able to predict the psychoactivity of new cannabinoids. For this purpose, initially, the selection of descriptors was carried out using the Fisher`s weight, the correlation matrix among the calculated variables and principal component analysis. From these analyses, the following descriptors have been considered more relevant: E(LUMO) (energy of the lowest unoccupied molecular orbital), Log P (logarithm of the partition coefficient), VC4 (volume of the substituent at the C4 position) and LP1 (Lovasz-Pelikan index, a molecular branching index). To follow, two neural network models were used to construct a more adequate model for classifying new cannabinoid compounds. The first model employed was multi-layer perceptrons, with algorithm back-propagation, and the second model used was the Kohonen network. The results obtained from both networks were compared and showed that both techniques presented a high percentage of correctness to discriminate psychoactive and psychoinactive compounds. However, the Kohonen network was superior to multi-layer perceptrons.

A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.

Reator Gerador de Flocos - RGF : concepção e desenvolvimento básico

O objetivo geral do presente trabalho foi a concepção e o desenvolvimento de um sistema compacto de floculação em linha, em escala semipiloto, com o aproveitamento da energia cinética do fluxo hidráulico para promover a agitação necessária à dispersão de um polímero floculante e a geração dos flocos ao longo de um reator tubular helicoidal. O sistema denominado de Reator Gerador de Flocos (RGF), foi desenvolvido para a geração de flocos aerados ou não (com o uso de um colóide de Fe(OH)3, como modelo) e uma poliacrilamida catiônica de alto peso molecular (Mafloc 490C). Foram testados 5 modelos diferentes de RGFs (variação no comprimento/volume) para a geração dos flocos em diferentes vazões de alimentação e foi selecionado o reator mais eficiente em termos de separação sólido/líquido. Os estudos de avaliação da eficiência de floculação do RGF foram realizados comparativamente através da caracterização dos flocos formados e do comportamento dos flocos numa etapa posterior de separação sólido/líquido. Nos ensaios de geração de flocos não aerados foram medidos o tempo de sedimentação, a turbidez do sobrenadante e o volume sedimentado em cone Imhoff. Ainda, análise fotográfica possibilitou a medição do tamanho dos flocos não aerados e através da correlação logarítmica com a massa dos mesmos, foi possível determinar a dimensão fractal (dF) destes flocos de Fe(OH)3. A eficiência na geração de flocos aerados no RGF com o emprego de microbolhas (diâmetros inferiores a 70 mm) foi avaliada através da velocidade de ascensão dos flocos em uma célula cilíndrica fixa à uma coluna de flotação posterior ao RGF. Estudos de caracterização do regime hidráulico do reator com o emprego de traçadores (azul de metileno) e a determinação do gradiente de velocidade (G) e do número de Reynolds (Re) foram realizados. A curva de resposta do traçador apresentou um pico intenso e estreito, no perfil de velocidade investigado (3L.min-1), caracterizando um fluxo do tipo pistão para o RGF. Ainda, um regime turbulento (Re > 5000) e um G de 1420 s-1 foram determinados. O RGF 3 (modelo 3, com 12m/1,2 L) apresentou a melhor eficiência na geração dos flocos, com e sem o emprego de microbolhas. Nos ensaios de sedimentação, os melhores resultados em termos de velocidade de separação foram obtidos nas seguintes condições experimentais: 4 L.min-1 de vazão de alimentação, 5 mg.L-1 de Mafloc 490C, atingindo velocidade da ordem de 19 m.h-1, turbidez residual de 1 NTU, e volume de sólidos sedimentáveis de 7 mL.L-1. As análises fotográficas permitiram estimar flocos com diâmetros num intervalo entre 400 e 2000 mm. A partir do emprego da equação de sedimentação para fluxo laminar de Stokes, foi constatado o decréscimo da densidade flocos de Fe(OH)3 com o aumento do tamanho dos mesmos, atingindo um valor médio de 1019 kg.m-3. Um dF de 2,98 foi obtido, caracterizando um floco esférico, de baixa porosidade e com estrutura densa. Os melhores resultados na velocidade de ascensão dos flocos aerados foram obtidos com os seguintes parâmetros: vazão de alimentação de 2 L.min-1, concentração de 5 mg.L-1 de Mafloc 490C, sendo obtidas velocidades na ordem de 112 m.h-1. Esses flocos aerados ascendem com velocidades equivalentes à bolhas com diâmetros entre 185 e 240 mm (D50 entre 30-70 mm para as microbolhas individuais e isoladas). A alta velocidade de separação sólido/líquido obtida nos estudos com flocos aerados comparativamente com os flocos não aerados mostram claramente a viabilidade de emprego das microbolhas na separação por floculação- flotação (flutuação). Os resultados obtidos permitem prever um elevado potencial de aplicação em nível industrial do RGF, principalmente por apresentar um baixo tempo de residência, ausência de partes móveis (agitadores), pequena área ocupada, uma mistura do tipo pistão (ideal para floculação), ausência de curto-circuitos ou zonas mortas e um crescimento uniforme com elevada cinética na geração dos flocos.

Teores de licopeno e ácido ascórbico em morangos cv. Vila Nova produzidos em sistemas de cultivo orgânico e convencional

Na passagem para o século XX, a agricultura sofreu transformações no modelo de produção. Atualmente, a maior parte dos alimentos são produzidos no modelo da agricultura convencional baseada na utilização intensiva de insumos químicos e alta produtividade, em contraponto, a agricultura orgânica está alicerçada na independência de insumos externos e na qualidade dos alimentos. O morango (Fragaria x Ananassa Duch), reconhecido por suas vitaminas e compostos quimioprotetores, tais como o ácido ascórbico e licopeno, é uma cultura produzida tanto no sistema orgânico, quanto no convencional. Entretanto, não existem informações sobre os tipos de sistemas existentes dentro destas duas formas de fazer agricultura e nem dados sobre os conteúdos de ácido ascórbico e de licopeno. Os objetivos deste trabalho foram: tipificar os sistemas de cultivo praticados e identificar as características básicas da produção de morango em Porto Alegre; quantificar os indicadores nutricionais licopeno e ácido ascórbico em morangos cv. Vila Nova, oriundos de diferentes sistemas de cultivo e avaliar a possibilidade dessas substâncias servirem como descritores da qualidade biológica dos frutos produzidos nestas diferentes formas de fazer agricultura. Foram escolhidos cinco sistemas de produção de morangos no bairro Lami, Porto Alegre/RS, sendo duas propriedades orgânicas (OJ, OS) e três convencionais (CN, CP, CB) Para a tipificação foi usada à observação participativa com registro dos dados sobre a intensidade dos componentes de cultivo (manejos, adubação, controle fitossanitário, técnicas de irrigação) e sócio-econômicos. Para medir os teores de licopeno e ácido ascórbico foram cultivados morangos cv. Vila Nova, os quais foram colhidos maduros e analisados. Dentro do sistema convencional existe uma intensidade variada na utilização de insumos. No sistema orgânico um foi tipificado como agroecológico e outro como em final de transição para o orgânico. Os sistemas convencionais têm alta demanda por produtos externos, principalmente em relação à adubação (adubos minerais de alta solubilidade), irrigação (mangueiras, etc) e controle fitossanitário (produtos químicos de síntese) e os sistemas orgânicos apresentam uma baixa dependência externa em relação ao controle fitossanitários, irrigação e manejo. Eles apresentaram dependência de adubos orgânico de origem animal. Os resultados demonstraram que o conteúdo de licopeno variou de 0,033 a 0,063 mg/100g de peso fresco e que ele não foi eficiente como descritor da qualidade hortícola de morangos cultivados em sistemas orgânicos e convencionais. O conteúdo de ácido ascórbico foi de 30,05 a 69,39 mg/100g de peso fresco. Esta vitamina não discrimina diferenças entre os sistemas, e não pode ser considerada como um descritor de qualidade biológica de morangos cultivados em sistemas orgânicos e convencionais.

Caracterização morfológica, citogenética e molecular de uma população de tangerineiras híbridas de 'Clementina fina' (Citrus clementina Hort. ex Tan.) e 'Montenegrina' (Citrus deliciosa Ten.)

A produção citrícola se encontra dispersa por todos os continentes e no Brasil, os citros são a produção frutícola de maior volume de produção. A produção de citros de mesa, como as tangerinas, possibilita ao produtor obter maior valor pelo seu produto. O mercado consumidor é ávido por novas variedades e para tanto, um programa de melhoramento deve estar sempre em busca de genótipos que atendam ao mercado consumidor, bem como a cadeia produtiva. Na Estação Experimental Agronômica da Universidade Federal do Rio Grande do Sul, está localizada uma população de tangerineiras híbridas oriundas do cruzamento da tangerineira ‘Clementina Fina’ (Citrus clementina Hort. ex Tan.) e ‘Montenegrina’ (Citrus deliciosa Ten.) a qual foi caracterizada neste estudo, avaliando-se características morfológicas de acordo com os descritores propostos pelo International Board for Plant Genetic Resources, além da identificação da época de maturação, viabilidade de pólen, número cromossômico e caracterização molecular, utilizando marcadores do tipo microssatélites. Através da análise morfológica foi possível distinguir todas as 96 plantas avaliadas, porém não foi possível agrupar a F1 em grupos distintos de cada um dos genitores. A época de maturação de frutos das plantas se concentra entre a primeira quinzena de abril até a primeira quinzena de agosto. Todas as plantas analisadas apresentaram um alto grau de viabilidade de pólen, variando entre 79,04 e 98,08 %. Todas as plantas avaliadas são diplóides com um número cromossômico de 2n=18. Utilizando 12 pares de primers de microssatélites foi possível diferenciar 90 acessos do estudo, e agrupar a F1 em indivíduos mais próximos do genitor feminino e do genitor masculino. O PIC (Conteúdo de Informação de Polimorfismo) dos primers variou de 0,27 a 0,65. Não foi possível estabelecer uma relação entre a caracterização utilizando marcadores morfológicos e a caracterização utilizando marcadores moleculares.

O desdobramento de uma atitude teórica em relação à linguagem - contriuições empíricas e teóricas para a educação lingüística fundamentadas na Teoria Dialética da Atividade

Este trabalho tem como objetivo investigar a existência de uma atitude teórica com relação à língua em estudantes das Ciências da Linguagem, com o propósito de dar-lhes orientação para que desdobrem sua relação empírica em uma relação teórica com as línguas e com as Ciências da Linguagem. O referencial teórico utilizado tem como base: a Teoria Histórico-Cultural da Atividade (VYGOTSKY, LEONTJEV, LURIA, DAVYDOV, COLE, ERGESTRÖM), a Teoria Bildung – Teoria do Auto-Desenvolvimento Humano (HUMBOLDT, PESTALOZZI, FRÖBEL, KLAFKI) – e a Teoria de Sistemas Evolucionários (mais conhecida através de subteorias como a Teoria do Caos, Geometria Fractal ou Sistema Dinâmico Não-linear – JANTSCH, JUDIN, PRIGOGINE, HAREN, MANDELBOT, FEIGENBAUM, entre outros). O primeiro resultado desta pesquisa é a construção de instrumentos de investigação fundamentados em: (1) uma metodologia baseada na Lógica Dialética para operações heurísticas com conceitos pares; (2) uma Heurística Intradisciplinar para formação de sistemas em Ciências da Linguagem; (3) um projeto de um Experimento Educacional com participantes “ideais”. O segundo resultado expõe as conseqüências da concretização do Experimento Educacional com sete estudantes de Letras da Fundação Universidade Federal de Rio Grande (FURG), num período intermitente de dois anos. Os principais resultados verificados foram que: (1) esses estudantes de Letras possuem um conhecimento tácito sobre teorias lingüísticas; (2) a Heurística Intradisciplinar é um meio produtivo para aprimorar o conhecimento e a habilidade para formação de sistemas auto-refletidos nas Ciências da Linguagem; (3) o uso de Multimídia é uma ferramenta produtiva para criar sistemas complexos interativos; (4) a utilização do Experimento Educacional proporcionou o desencadeamento da iniciação científica dos estudantes do projeto.