Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge

Journal of Computer-Aided Molecular Design - A multiple linear regression model called MLR-3 is used for predicting the experimental n-octanol/water partition coefficient (log PN) of 22...     

Reduction of Weed Growth under the Influence of Extracts and Metabolites Isolated from Miconia spp.

Weeds pose a problem, infesting areas and imposing competition and harvesting difficulties in agricultural systems. Studies that provide the use of alternative methods for weed control, in order to minimize negative impacts on the environment, have intensified. Native flora represents a source of unexplored metabolites with multiple applications, such as bioherbicides. Therefore, we aimed to carry out a preliminary phytochemical analysis of crude extracts and fractions of Miconia auricoma and M. ligustroides and to evaluate these and the isolated metabolites phytotoxicity on the growth of the target species. The growth bioassays were conducted with Petri dishes with lettuce, morning glory, and sourgrass seeds incubated in germination chambers. Phytochemical analysis revealed the presence of flavonoids, isolated myricetin, and a mixture of quercetin and myricetin. The results showed that seedling growth was affected in a dose-dependent manner, with the root most affected and the seedlings of the lettuce, morning glory, and sourgrass as the most sensitive species, respectively. Chloroform fractions and myricetin were the most inhibitory bioassays evaluated. The seedlings showed structural changes, such as yellowing, nonexpanded cotyledons, and less branched roots. These results indicate the phytotoxic potential of Miconia allelochemicals, since there was the appearance of abnormal seedlings and growth reduction.     

d‐Secoestrone derivatives. VI. 17β‐Benzyl‐17α‐hydroxy‐3‐methoxyestra‐1,3,5(10)‐trien‐16‐one

The title mol­ecule, C₂₆H₃₀O₃, shows a novel chemical rearrangement of the substituents at position 17, i.e. an α‐­orientation of the hydroxy group and a β‐orientation of the bulky benzyl moiety. The packing arrangement consists of coils formed by O2?O3 hydrogen bonds along the c axis. The compound shows complete loss of oestrogenic activity, and neither does it exhibit an antagonistic effect.     

Dissipative terms of thermal nature in the theory of an ideal monoatomic superfluid

A dissipative model of helium II was built up in previous works, using a 13-field extended thermodynamic theory formulated by Liu and Müller. In this work a generalization of such model is presented, where an extended thermodynamics with 14 fields due to Kremer is used. It is shown that the fourteenth field is able to account for the experimental data concerning the second sound attenuation. Further, the proposed theory is able to explain the Osborne experiment. Finally, a comparison with the two-fluid model is performed, emphasizing the different ways in which the dissipative phenomena are explained by the two theories.     

On trifactorized soluble minimax groups

This research was done while the last two authors were visitors at the University of Mainz. They are grateful to the Department of Mathematics for its excellent hospitality.     

Selective enzymatic reduction of aldehydes

Highly selective enzymatic reductions of aldehydes to the corresponding alcohols was performed using an E. coli JM109 whole cell biocatalyst. A selective enzymatic method for the reduction of aldehydes could provide an eco-compatible alternative to chemical methods. The simplicity, fairly wide scope and the very high observed chemoselectivity of this approach are its most unique features.     

Autocorrelation function formulations and the turbulence dissipation rate: Application to dispersion models

The classical statistical diffusion theory and the binomial autocorrelation function are used to obtain a new formulation for the turbulence dissipation rate ε. The approach employs the Maclaurin series expansion of a logarithm function contained in the dispersion parameter formulation. The numerical coefficient of this new relation for ε is 100% larger than the numerical coefficient of the classical relation derived from the exponential autocorrelation function. A similar approach shows that the dispersion parameter obtained from the even exponential autocorrelation function does not result in a relation for ε and, therefore, is not suitable for application in dispersion models. In addition, a statistical comparison to experimental ground-level concentration data demonstrates that this newly derived relation for ε as well as other formulations for the turbulence dissipation rate are suitable for application in Lagrangian stochastic dispersion models. Therefore, the analysis shows that there is an uncertainty regarding the turbulence dissipation rate function form and the autocorrelation function form.     

IR Evidences for N-9 and N-7 Regioisomers of the Acyclic Purine Nucleoside Analogues

The IR spectra have been recorded in the solid state for the parent molecule, 6-(N-pyrrolyl)purine (1) and its N-9-and N-7-substituted derivatives: 9-and 7-(2-hydroxyprop-1-yl)-6-(N-pyrrol-1-yl)purine (2 and 3), 9-and 7-(2-acetoxyprop-1-yl)-6-(N-pyrrol-1-yl)purine (4 and 5), 9-and 7-(2,3-dihydroxyprop-1-yl)-6-(N-pyrrol-1-yl)purine (6 and 7) as well as 9-and 7-(2,3-diacetoxyprop-1-yl)-6-(N-pyrrol-1-yl)purine (8 and 9). Analysis of the characteristic bands has proved to be useful in differentiating between N-9 and N-7 regioisomers.