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Jeanine Giarolla Daniela G. Rando Kerly F.M. Pasqualoto Márcio H. Zaim Elizabeth I. Ferreira 《Journal of Molecular Structure》2010,939(1-3):133-138
Molecular modeling methodologies were applied to perform preliminary studies concerning the release of active agents from potentially antichagasic and antileishmanial dendrimer prodrugs. The dendrimer was designed having myo-inositol as a core, l-malic acid as a spacer group, and hydroxymethylnitrofurazone (NFOH), 3-hydroxyflavone or quercetin, as active compounds. Each dendrimer presented a particular behavior concerning to the following investigated properties: spatial hindrance, map of electrostatic potential (MEP), and the lowest unoccupied molecular orbital energy (ELUMO). Additionally, the findings suggested that the carbonyl group next to the active agent seems to be the most promising ester breaking point. 相似文献
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Pasqualoto KF Teófilo RF Guterres M Pereira FS Ferreira MM 《Analytica chimica acta》2007,595(1-2):216-220
The variables that influence the tablets obtained by direct compression method deserve to be studied to minimize formulations costs and to improve the physicochemical and biopharmaceutical properties of the compacts. Here, we explore the adjuvants effects on amoxicillin tablet formulations considering multiple responses, and indicate the most suitable formulation composition. A 2(3) full factorial design was built to different amoxicillin formulations, each one containing three replicate batches, and eight responses (physicochemical and biopharmaceutical parameters) were obtained. The microcrystalline cellulose (MCC) type Avicel PH-102 (low) or PH-200 (high), the absence (low) or presence (high) of spray-dried lactose (LAC), and the absence (low) or presence (high) of disintegrant (DIS) were the levels investigated. The more relevant responses to the distinct formulations from the experimental design were hardness, friability, and the amount of amoxicillin dissolved during the first hour. PCA biplot indicated high values of amount of drug dissolved in 60 min as advantageous responses for the investigated amoxicillin tablet formulations and high values of friability as not desirable. Considering the individual response evaluation, the most suitable amoxicillin tablet formulation should present in its composition the MCC type Avicel PH-102 (low level) and the superdisintegrant agent (DIS high level), croscarmellose sodium, but no LAC (low level). 相似文献
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Carolina Horta Andrade Kerly F. M. Pasqualoto Elizabeth I. Ferreira Anton J. Hopfinger 《Journal of computer-aided molecular design》2010,24(2):157-172
Tuberculosis (TB) is the primary cause of mortality among infectious diseases. Mycobacterium tuberculosis monophosphate kinase (TMPKmt) is essential to DNA replication. Thus, this enzyme represents a promising target for developing
new drugs against TB. In the present study, the receptor-independent, RI, 4D-QSAR method has been used to develop QSAR models
and corresponding 3D-pharmacophores for a set of 81 thymidine analogues, and two corresponding subsets, reported as inhibitors
of TMPKmt. The resulting optimized models are not only statistically significant with r
2 ranging from 0.83 to 0.92 and q
2 from 0.78 to 0.88, but also are robustly predictive based on test set predictions. The most and the least potent inhibitors
in their respective postulated active conformations, derived from each of the models, were docked in the active site of the
TMPKmt crystal structure. There is a solid consistency between the 3D-pharmacophore sites defined by the QSAR models and interactions
with binding site residues. Moreover, the QSAR models provide insights regarding a probable mechanism of action of the analogues. 相似文献
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Let (X,Y) be a random vector and let G and H be the marginal distributions of X and Y, respectively. In this paper, we propose two tests, one of Kolmogorov‐Smirnov type and the other of Wilcoxon type, for the null hypothesis Ψ(G) = H against the alternative Ψ(G) < H, where Ψ() is a function such that Ψ(G) is a distribution function. The tests are based on the empirical distribution functions of the observations on X and Y, which are dependent. We obtain their asymptotic null distributions. A suspected relationship between the distribution functions of two dependent outcomes can be specified as a hypothesis to be tested in examples like the load sharing models, record values, and auction bidding models. As an application, we consider in detail the problem of testing the effect of load sharing in two component parallel systems. 相似文献
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Fragment-based and classical quantitative structure–activity relationships for a series of hydrazides as antituberculosis agents 总被引:1,自引:1,他引:0
Andrade CH Salum Lde B Castilho MS Pasqualoto KF Ferreira EI Andricopulo AD 《Molecular diversity》2008,12(1):47-59
Worldwide, tuberculosis (TB) is the leading cause of death among curable infectious diseases. Multidrug-resistant Mycobacterium tuberculosis is an emerging problem of great importance to public health, and there is an urgent need for new anti-TB drugs. In the present work, classical 2D quantitative structure-activity relationships (QSAR) and hologram QSAR (HQSAR) studies were performed on a training set of 91 isoniazid derivatives. Significant statistical models (classical QSAR, q (2) = 0.68 and r (2) = 0.72; HQSAR, q (2) = 0.63 and r (2) = 0.86) were obtained, indicating their consistency for untested compounds. The models were then used to evaluate an external test set containing 24 compounds which were not included in the training set, and the predicted values were in good agreement with the experimental results (HQSAR, [Formula: see text] ; classical QSAR, [Formula: see text]). 相似文献
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