Molecular dynamics, flexible docking, virtual screening, ADMET predictions, and molecular interaction field studies to design novel potential MAO-B inhibitors

Monoamine oxidase is a flavoenzyme bound to the mitochondrial outer membranes of the cells, which is responsible for the oxidative deamination of neurotransmitter and dietary amines. It has two distinct isozymic forms, designated MAO-A and MAO-B, each displaying different substrate and inhibitor specificities. They are the well-known targets for antidepressant, Parkinson's disease, and neuroprotective drugs. Elucidation of the x-ray crystallographic structure of MAO-B has opened the way for the molecular modeling studies. In this work we have used molecular modeling, density functional theory with correlation, virtual screening, flexible docking, molecular dynamics, ADMET predictions, and molecular interaction field studies in order to design new molecules with potential higher selectivity and enzymatic inhibitory activity over MAO-B.     

Game-related statistics that discriminated winning and losing teams from the Spanish men's professional basketball teams

The purpose of the present study was to analyse men's basketball competitions, trying to identify which game-related statistics allow to discriminate winning and losing teams. The sample used corresponded to 306 games from the 2004-2005 Regular Season of the Spanish Men's Professional League. The game-related statistics gathered were: 2 and 3 points field-goals (both successful and unsuccessful), free-throws (both successful and unsuccessful), offensive and defensive rebounds, blocks, assists, fouls, turnovers and steals. The data were analysed in two groups: balanced games (final score differences equal or below 12 points) and unbalanced games (final score differences above 12 points). Discriminant analysis allowed to conclude the following: (i) in balanced games, the variable that best differentiate both groups were the defensive rebounds; (ii) in unbalanced games, the variables that discriminate between both groups were the successful 2 points field-goals, the defensive rebounds and the assists; and (iii) in all games, the statistical analysis identified two variables that discriminate winning and losing teams (defensive rebounds and assists). The defensive rebounds were the only game-related statistic that discriminates both groups in all performed analysis. Coaches and players should be aware of these different profiles in order to increase knowledge about game cognitive and motor solicitation and, therefore, to enhance specificity at the time of practice and game planning.     

Quality of different aphids as hosts of the parasitoid Lysiphlebus testaceipes (Cresson) (Hymenoptera: Braconidae, Aphidiinae)

Lysiphlebus testaceipes (Cresson) has a broad aphid host range; however the quality of these preys may interfere in its biological feature. This study aimed to evaluate the quality of three Macrosiphini, Brevicoryne brassicae (L.), Lipaphis erysimi (Kaltenbach) and Myzus persicae (Sulzer), and three Aphidini Schizaphis graminum (Rondani) Rhopalosiphum maidis (Fitch) and Aphis gossypii Glover as hosts to L. testaceipes and to determine the relation possible of host preference, of size and quality of the host. The tests were carried out in climatic chamber at 25 +/- 1 degrees C, RH 70 +/- 10% and 12h photophase. The parasitoid did not oviposite in B. brassicae and L. erysimi, while the other species were nutritionally suitable to the parasitoid. L. testaceipes showed preference for aphids from tribe Aphidini and these hosts presented better quality to the parasitoid when compared to Macrosiphini. Interactions among size, preference and quality between the Aphidini were found. L testaceipes showed preference (parasitism rate 76.7%) for R. maidis, the bigger host (hind tibia with 0.281 mm). This host provided bigger size (hind tibia with 0.49 mm) and higher emergence rate (95.6%) to the parasitoid when compared to A. gossypii (parasitism rate of 55.7%). Also the smaller host A. gossypii (0.266 mm) provided smaller size hind tibia (0.45 mm) and higher mortality of the parasitoid (emergence rate 72.1%). However, the development time was shorter and the longevity was higher in A. gossypii (6.3 and 5.4 days, respectively) when compared to the host R. maidis (6.7 and 3.8 days, respectively), and not been related to host size.     

<Emphasis Type="Italic">Sporidiobolus johnsonii</Emphasis> and <Emphasis Type="Italic">Sporidiobolus salmonicolor</Emphasis> revisited

The relationship between Sporidiobolus johnsonii and S. salmonicolor was investigated using rDNA sequence data. Two statistically well-supported clades were obtained. One clade included the type strain of S. johnsonii and the other included the type strain of S. salmonicolor. However, some mating strains of S. salmonicolor were found in the S. johnsonii group. These strains belonged to mating type A2 and were sexually compatible with mating type A1 strains from the S. salmonicolor group. DNA–DNA reassociation values were high within each clade and moderate between the two clades. In the re-investigation of teliospore germination, we observed that the basidia of S. salmonicolor were two-celled. In S. johnsonii, basidia were not formed and teliospore germination resulted in direct formation of yeast cells. We hypothesize that the S. johnsonii clade is becoming genetically isolated from the S. salmonicolor group and that a speciation process is presently going on. We suspect that the observed sexual compatibility between strains of the S. johnsonii and S. salmonicolor groups and the possible genetic flow between the two species has little biological relevance because distinct phenotypes have been fixed in the two taxa and intermediate (hybrid) sequences for LSU and ITS rDNAs have not been detected. An erratum to this article can be found at     

First detection of Corynebacterium ulcerans producing a diphtheria-like toxin in a case of human with pulmonary infection in the Rio de Janeiro metropolitan area, Brazil

The frequency and severity of human infections associated with Corynebacterium ulcerans appear to be increasing in different countries. Here, we describe the first C. ulcerans strain producing a diphtheria-like toxin isolated from an elderly woman with a fatal pulmonary infection and a history of leg skin ulcers in the Rio de Janeiro metropolitan area.     

Eight variable microsatellite loci for a Neotropical tree, Jacaranda copaia (Aubl.) D.Don (Bignoniaceae)

The Dendrogene Project (Genetic Conservation within Managed Forests in Amazonia) aims to understand the genetic and ecological processes that underpin tree species survival and in particular their response to forest management regimes. As part of the project, we developed eight microsatellite markers for Jacaranda copaia to be used for genetic structure, gene flow and reproductive biology studies. Polymorphism was evaluated using 96 adult trees from the Tapajos National Forest in the Eastern Brazilian Amazon. An average of 22 alleles per locus were detected, with expected heterozygosity ranging from 0.731 to 0.94.     

High-throughput FTIR-based bioprocess analysis of recombinant cyprosin production

To increase the knowledge of the recombinant cyprosin production process in Saccharomyces cerevisiae cultures, it is relevant to implement efficient bioprocess monitoring techniques. The present work focuses on the implementation of a mid-infrared (MIR) spectroscopy-based tool for monitoring the recombinant culture in a rapid, economic, and high-throughput (using a microplate system) mode. Multivariate data analysis on the MIR spectra of culture samples was conducted. Principal component analysis (PCA) enabled capturing the general metabolic status of the yeast cells, as replicated samples appear grouped together in the score plot and groups of culture samples according to the main growth phase can be clearly distinguished. The PCA-loading vectors also revealed spectral regions, and the corresponding chemical functional groups and biomolecules that mostly contributed for the cell biomolecular fingerprint associated with the culture growth phase. These data were corroborated by the analysis of the samples’ second derivative spectra. Partial least square (PLS) regression models built based on the MIR spectra showed high predictive ability for estimating the bioprocess critical variables: biomass (R ² = 0.99, RMSEP 2.8%); cyprosin activity (R ² = 0.98, RMSEP 3.9%); glucose (R ² = 0.93, RMSECV 7.2%); galactose (R ² = 0.97, RMSEP 4.6%); ethanol (R ² = 0.97, RMSEP 5.3%); and acetate (R ² = 0.95, RMSEP 7.0%). In conclusion, high-throughput MIR spectroscopy and multivariate data analysis were effective in identifying the main growth phases and specific cyprosin production phases along the yeast culture as well as in quantifying the critical variables of the process. This knowledge will promote future process optimization and control the recombinant cyprosin bioprocess according to Quality by Design framework.     

Reproductive potential of four freshwater prawn species in the Amazon region

The bioecology of freshwater prawns can be understood by studying their reproductive biology. Thus, the aim of this paper was to determine and compare the reproductive potential of four freshwater caridean prawns collected in the Amazon region. For two years, we captured females of Macrobrachium brasiliense, Palaemon carteri, Pseudopalaemon chryseus and Euryrhynchus amazoniensis from inland streams in the municipality of Itacoatiara (AM). At the laboratory, we measured the biometric variables total length, carapace length, abdomen length and total weight, and recorded the number of eggs (NE) by direct counting. There was a significant difference for all variables between the species. The females of M. brasiliense were the most abundant and had the largest sizes and NE. However, the fecundity index shows that P. carteri has the highest reproductive potential of the four species. Despite the differences in size and weight, all the species showed low fecundity, which is a characteristic of continental palemonidean K strategist prawns.