A homology model of penicillin acylase from Alcaligenes faecalis and in silico evaluation of its selectivity

A three-dimensional model of the relatively unknown penicillin acylase from Alcaligenes faecalis (PA-AF) was built up by means of homology modeling based on three different crystal structures of penicillin acylase from various sources. An in silico selectivity study was performed to compare this homology model to the structure of the Escherichia coli enzyme (PA-EC) in order to find any selectivity differences between the two enzymes. The program GRID was applied in combination with the principal component analysis technique to identify the regions of the active sites where the PAs potentially engage different interactions with ligands. These differences were further analyzed and confirmed by molecular docking simulations. The PA-AF homology model provided the structural basis for the explanation of the different enantioselectivities of the enzymes previously demonstrated experimentally and reported in the literature. Different substrate selectivities were also predicted for PA-AF compared to PA-EC. Since no crystallographic data are available for PA-AF to date, the three-dimensional homology model represents a useful and efficient tool for fully exploiting this attractive and efficient biocatalyst, particularly in enantioselective acylations of amines.     

Comparison of hypnosis plus counseling, counseling alone, and hypnosis alone in a community service smoking withdrawal program.

3- and 10-mo follow-up data on 48 volunteers in a smoking withdrawal program indicate that neither hypnosis alone nor group contact alone yielded satisfactory results; however, the combined use of these procedures yielded a fairly high success rate (56.25 and 50% for the 3- and 10-mo assessments, respectively). (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

Oxidative Stability of Polyunsaturated Edible Oils Mixed With Microcrystalline Cellulose

The oxidative stability of mixtures of edible oils containing polyunsaturated fatty acids (PUFA) and microcrystalline cellulose (MCC) was investigated. The mixtures studied consisted of oils of either camelina (CAM), cod liver (CLO), or salmon (SO) mixed with either colloidal or powdered MCC. A 50:50 (w/w) ratio of oil:MCC resulted in an applicable mixture containing high levels of PUFA edible oil and dietary fiber. The oxidative stability of the formulated mixtures and the pure oils was investigated over a period of 28 days. The peroxide value (PV) was assessed as a parameter for primary oxidation products and dynamic headspace gas chromatography mass spectrometry (GC/MS) was used to analyze secondary volatile organic compounds (VOC). CAM and the respective mixtures were oxidatively stable at both 4 and 22 °C during the storage period. The marine oils and the respective mixtures were stable at 4 °C. At 22 °C, an increase in hydroperoxides was found, but no increase in VOC was detected during the time-frame investigated. At 42 °C, prominent increases in PV and VOC were found for all oils and mixtures. Hexanal, a common marker for the degradation of n-6 fatty acids, propanal and 2,4-heptadienal (E,E), common indicators for the degradation of n-3 fatty acids, were among the volatiles detected in the headspace of oils and mixtures. This study showed that a mixture containing a 50:50 ratio of oil:MCC can be obtained by a low-tech procedure that does not induce oxidation when stored at low temperatures during a period of 1 month.     

A biomonitoring framework to support exposure and risk assessments

Background

Biomonitoring is used in exposure and risk assessments to reduce uncertainties along the source-to-outcome continuum. Specifically, biomarkers can help identify exposure sources, routes, and distributions, and reflect kinetic and dynamic processes following exposure events. A variety of computational models now utilize biomarkers to better understand exposures at the population, individual, and sub-individual (target) levels. However, guidance is needed to clarify biomonitoring use given available measurements and models.

Objective

This article presents a biomonitoring research framework designed to improve biomarker use and interpretation in support of exposure and risk assessments.

Discussion

The biomonitoring research framework is based on a modified source-to-outcome continuum. Five tiers of biomonitoring analyses are included in the framework, beginning with simple cross-sectional and longitudinal analyses, and ending with complex analyses using various empirical and mechanistic models. Measurements and model requirements of each tier are given, as well as considerations to enhance analyses. Simple theoretical examples are also given to demonstrate applications of the framework for observational exposure studies.

Conclusion

This biomonitoring framework can be used as a guide for interpreting existing biomarker data, designing new studies to answer specific exposure- and risk-based questions, and integrating knowledge across scientific disciplines to better address human health risks.     

Aldol condensation of butanal over alkali metal zeolites

Alkali metal zeolites and metal oxides were used for the aldol condensation of n-butanal to 2-ethyl-2-hexenal. The order of activity at 150 °C and 1 atm. was: CsNaY > NaY > LiNaY > MgO >Al₂O₃. Selectivity to 2-ethyl-2-hexenal was 100% for both pure and mixed isomer feed. Infrared spectroscopic studies showed that stable catalysts were produced by propene pretreatments which blocked Lewis acid sites. Adsorption of ammonia and carbon dioxide on CsNaY during aldol condensation of n-butanal causes a decrease in rate. This result, along with the order of activity, suggests that the presence of both acid and basic sites produce higher activity than strongly basic MgO.Work performed at San Jose State University.     

Sequential estimation of the mean of the negative binomial distribution

Insect population counts are often fit well by the negative binomial distribution. Estimation of the mean is of primary interest, and thus Anscombe's parameterization in terms of the mean, μ, and k has become almost standard. A common assumption is that k is known or a precise estimate of k is available. In this paper, sequential estimation of the mean with a prescribed degree of precision is investigated. The limiting behavior of each procedure is studied and Monte Carlo methods are employed to determine the behavior under moderate levels of precision.     

Visualization of immune cell infiltration in experimental viral myocarditis by 19F MRI in vivo

Objective

This paper introduces a new approach permitting for the first time a specific, non-invasive diagnosis of myocarditis by visualizing the infiltration of immune cells into the myocardium.

Materials and methods

The feasibility of this approach is shown in a murine model of viral myocarditis. Our study uses biochemically inert perfluorocarbons (PFCs) known to be taken up by circulating monocytes/macrophages after intravenous injection.

Results

In vivo ¹⁹F MRI at 9.4 T demonstrated that PFC-loaded immune cells infiltrate into inflamed myocardial areas. Because of the lack of any fluorine background in the body, detected ¹⁹F signals of PFCs are highly specific as confirmed ex vivo by flow cytometry and histology.

Conclusion

Since PFCs are a family of compounds previously used clinically as blood substitutes, the technique described in our paper holds the potential as a new imaging modality for the diagnosis of myocarditis in man.