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A consensus protocol for the in silico optimisation of antibody fragments
Miguel Soler, Barbara Medagli, Marta S. Semrau, Paola Storici, Gregor Bajc, Ario De Marco, Alessandro Laio, Sara Fortuna, 2019, izvirni znanstveni članek

Ključne besede: nanobodies, in silico design, Her2
Objavljeno v RUNG: 21.11.2019; Ogledov: 3210; Prenosov: 0
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34.
Localization, ligand environment, bioavailability and toxicity of mercury in Boletus spp. and Scutiger pes-caprae mushrooms
Anja Kavčič, Klemen Mikuš, Marta Debeljak, Johannes Teun van Elteren, Iztok Arčon, Alojz Kodre, Peter Kump, Andreas-Germanos Karydas, Alessandro Migliori, Mateusz Czyzycki, Katarina Vogel-Mikuš, 2019, izvirni znanstveni članek

Opis: This study provides information on mercury (Hg) localization, speciation and ligand environment in edible mushrooms: Boletus edulis, B. aereus and Scutiger pes-caprae collected at non-polluted and Hg polluted sites, by LA-ICP-MS, SR-μ-XRF and Hg L3-edge XANES and EXAFS. Mushrooms (especially young ones) collected at Hg polluted sites can contain more than 100 μg Hg g−1 of dry mass. Imaging of the element distribution shows that Hg accumulates mainly in the spore-forming part (hymenium) of the cap. Removal of hymenium before consumption can eliminate more than 50% of accumulated Hg. Mercury is mainly coordinated to di-thiols (43–82%), followed by di-selenols (13–35%) and tetra-thiols (12–20%). Mercury bioavailability, as determined by feeding the mushrooms to Spanish slugs (known metal bioindicators owing to accumulation of metals in their digestive gland), ranged from 4% (S. pes-caprae) to 30% (B. aereus), and decreased with increasing selenium (Se) levels in the mushrooms. Elevated Hg levels in mushrooms fed to the slugs induced toxic effects, but these effects were counteracted with increasing Se concentrations in the mushrooms, pointing to a protective role of Se against Hg toxicity through HgSe complexation. Nevertheless, consumption of the studied mushroom species from Hg polluted sites should be avoided.
Ključne besede: edible mushrooms, HgSe complex, imaging of elemental distribution, LA-ICP-MS, alpha-XRF, XAS
Objavljeno v RUNG: 24.10.2019; Ogledov: 3313; Prenosov: 0
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Cortisol claws concentrations in dogs from birth to 60 days of age
Jasmine Fusi, Tanja Peric, Barbara Bolis, Alessandro Rota, Antonella Comin, Maria Cristina Veronesi, 2017, objavljeni povzetek znanstvenega prispevka na konferenci

Opis: During the last fetal stage of development and in the neonatal period, the hypothalamic- pituitary- adrenal (HPA) axis secretes cortisol (C), responsible for several physiologic processes. The claws were recently proved to be a useful, non- invasive matrix for long time- frame retrospective C levels analysis also in puppies (Veronesi et al. 2015, Theriogenology 84:791–796). Because of the scarce knowledge on canine perinatology, this study was aimed to assess the C concentrations in claws of newborn puppies collected at birth, 30 and 60 days of age, and to evaluate the possible influence of age, gender and type of birth on C claws accumulation. The study was performed on 58 large purebred, normal, healthy puppies, born by spontaneous or cesarean parturition. The mean C claws concentrations significantly decrease from birth (26 ± 16.39 pg/mg) to 30 (10 ± 4.53 pg/mg) and 60 (6 ± 3.12 pg/mg) days of age (p < 0.0001); a decrease was also seen from 30 to 60 days of age (p < 0.05). No influence of newborn gender and type of birth was found. This trend of decrease is in agreement with data reported by (Veronesi et al. 2015, Theriogenology 84:791–796) in dead puppies, and suggests the important role of C around the time of birth. However the exact source of the C accumulated in claws of puppies at birth must be clarified, while the source of C accumulated at 30, and even more at 60 days, can be supposed to be addressed to the newborn itself.
Ključne besede: Cortisol, claws, dog
Objavljeno v RUNG: 01.09.2017; Ogledov: 4580; Prenosov: 0
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37.
DEHYDROEPIANDROSTERONE SULFATE CLAWS CONCENTRATIONS IN DOGS FROM BIRTH TO 30 DAYS OF AGE: PRELIMINARY RESULTS.
Jasmine Fusi, Marta Montillo, Barbara Bolis, Alessandro Rota, Tanja Peric, Maria Cristina Veronesi, 2017, objavljeni povzetek znanstvenega prispevka na konferenci

Opis: Similarly to all other species, also in the dog improvements in the knowledge on perinatology are mandatory for a better management of newborns, mainly aimed to reduce the impact of perinatal mortality. However, until recently, the study of canine perinatology was limited mainly because of the invasiveness of many investigation procedures, such as repeated blood sampling. In recent times, the claws/nails were proved to be a useful, non invasive, matrix for long time-frame retrospective hormone concentrations analysis also in babies and puppies [1,2], providing a suitable matrix for perinatal long-term hormonal changes studies. The last intrauterine foetal stage of development and the neonatal period represent the most challenging phases for the mammals offspring. It was demonstrated that the activation of the fetal hypothalamic-pituitary-adrenal (HPA) axis leads to dehydroepiandrosterone (DHEA) and DHEA sulfate (DHEA-S) secretion, the major fetal steroids. Thus, DHEA-S measured at birth in newborns could be considered as a marker of offspring HPA axis activity, under the maternal influence. This study was aimed to assess the DHEA-S concentrations in newborn puppies claws, collected at birth and at 30 days of age, and to evaluate the possible influence of age, gender and type of birth on DHEA-S claws accumulation. The study was performed on 58 large purebred, normal, healthy, viable (Apgar≥7) puppies, 31 males and 27 females, born by vaginal spontaneous (N=22) or caesarean (N=36) parturition. DHEA-S was analysed by RIA. The mean ± SD DHEA-S claws concentration significantly (p<0.01) decreased from birth (210±152.00 pg/mg) to 30 days (91±72.63 pg/mg), evidencing the higher fetal DHEA-S secretion in the last fetal stage of pregnancy in comparison to the first postnatal month of age. According to the type of parturition, higher (p<0.001) DHEA-S claws concentrations were found at birth in puppies born by spontaneous than caesarean parturition (300±167.05 vs 154±112.23 pg/mg, respectively); this finding deserves further investigations. No influence of newborn gender was found. Claws DHEA-S values at birth were a bit higher, but with a lower SD, in comparison to data reported for babies 1-3 weeks old [1]. The trend of decrease is in agreement with data reported for cortisol [2] in dead puppies, and suggests, beside the role of cortisol, the important effects of DHEA-S around the time of birth, also in puppies, as reported for babies [1]. [1] Tegethoff et al. Dehydroepindrosterone in nails of infants: a potential biomarker of intrauterine responses to maternal stress. Biological psychology, 87: 414-420, 2011. [2] Veronesi et al. Coat and claws as new matrices for noninvasive long-term cortisol assessment in dogs from birth up to 30 days of age. Theriogenology, 84: 791-796, 2015.
Ključne besede: DHEA-S, claw, dog
Objavljeno v RUNG: 22.08.2017; Ogledov: 4150; Prenosov: 0
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Cortisol fetal fluids and newborn outcome in term pregnancy small-sized purebred dogs.
Barbara Bolis, Tanja Peric, Alessandro Rota, Massimo Faustini, Maria Cristina Veronesi, 2016, objavljeni povzetek znanstvenega prispevka na konferenci

Opis: In order to provide further information about canine perinatology, and because of the scarce knowledge about fetal fluids composition in dogs, the present study was aimed to assess the cortisol concentrations in fetal fluids collected from small-sized purebred newborn puppies born by elective cesarean section, at term of pregnancy (Meloni et al, 2014). Furthermore we assessed possible correlations of amniotic and allantoic cortisol concentrations and newborn outcome at 24 hours of age and with the newborn gender. Fetal fluids cortisol concentrations were also evaluated for correlation with maternal parity, litter-size, neonatal gender, birth weight and Apgar score (Veronesi et al, 2009). The study, performed on 50 born alive, normal weighed puppies, without gross physical malformation, showed that cortisol concentration was higher in allantoic than in amniotic fluid (p<0.01), even if a strong positive correlation between the two fluids cortisol concentration was found (p<0.0001; R=0.83). Interestingly, higher amniotic (p<0.05) cortisol concentrations were associated to puppies not surviving at 24 hours after birth. Therefore it could be suggested that this parameter may be useful for the recognition, at birth, of puppies needing special surveillance in the first day of age. In relation to the other evaluated parameters, no correlations with amniotic or allantoic cortisol concentrations were found. In conclusion, the present results showed that in small-sized purebred puppies, born at term by elective caesarean section, the evaluation of amniotic cortisol concentration seems useful for the detection of puppies that need special surveillance during the first 24 hours of age, and should be coupled to the newborn evaluation by Apgar score.
Ključne besede: cortisol, fetal fluids, pregnancy, dog
Objavljeno v RUNG: 12.05.2017; Ogledov: 4255; Prenosov: 248
.pdf Celotno besedilo (711,48 KB)

40.
Agent based modelling for the 2D molecular self-organization of realistic molecules
Sara Fortuna, Alessandro Troisi, 2010, izvirni znanstveni članek

Opis: We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC simulated annealing, a technique traditionally used to solve the global minimization problem. The AB algorithm gives a lower energy configuration in the same simulation time than both of the MC simulation techniques. We also show how the AB algorithm can be used as a part of the protocol to calculate the phase diagram with less computational effort than standard techniques.
Ključne besede: self-assembly, self-organisation, 1, 4-benzene-dicarboxylic acid, TPA, agent based, Monte Carlo, simulation, phase diagram
Objavljeno v RUNG: 11.10.2016; Ogledov: 4819; Prenosov: 0
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