Calculation of the information content of retrieval procedures applied to mass spectral data bases

A procedure has been developed for estimating the information content of retrieval systems with binary-coded mass spectra, as well as mass spectra coded by other methods, from the statistical properties of a reference file. For a reference file, binary-coded with a threshold of 1% of the intensity of the base peak, this results typically in an estimated information content of about 50 bits for 200 selected $\text{m}\text{z}$ values. It is shown that, because of errors occurring in the binary-coded spectra, the actual information content is only about 12 bits. This explains the poor performance observed for retrieval systems with binary-coded mass spectra.     

Errorless and errorful learning modulated by transcranial direct current stimulation

Background

Caspase-3 is one of the most downstream enzymes activated in the apoptotic pathway. In caspase-3 deficient mice, loss of cochlear hair cells and spiral ganglion cells coincide closely with hearing loss. In contrast with the auditory system, details of the vestibular phenotype have not been characterized. Here we report the vestibular phenotype and inner ear anatomy in the caspase-3 deficient (Casp3 ^-/- ) mouse strain.

Results

Average ABR thresholds of Casp3 ^-/- mice were significantly elevated (P < 0.05) compared to Casp3 ^+/- mice and Casp3 ^+/+ mice at 3 months of age. In DPOAE testing, distortion product 2F1-F2 was significantly decreased (P < 0.05) in Casp3 ^-/- mice, whereas Casp3 ^+/- and Casp3 ^+/+ mice showed normal and comparable values to each other. Casp3 ^-/- mice were hyperactive and exhibited circling behavior when excited. In lateral canal VOR testing, Casp3 ^-/- mice had minimal response to any of the stimuli tested, whereas Casp3 ^+/- mice had an intermediate response compared to Casp3 ^+/+ mice. Inner ear anatomical and histological analysis revealed gross hypomorphism of the vestibular organs, in which the main site was the anterior semicircular canal. Hair cell numbers in the anterior- and lateral crista, and utricle were significantly smaller in Casp3 ^-/- mice whereas the Casp3 ^+/- and Casp3 ^+/+ mice had normal hair cell numbers.

Conclusions

These results indicate that caspase-3 is essential for correct functioning of the cochlea as well as normal development and function of the vestibule.     

Enzymatic removal of carboxyl protecting groups. 2. Cleavage of the benzyl and methyl moieties

[reaction: see text] Enzymes are versatile reagents for the efficient removal of methyl and benzyl protecting groups. An esterase from Bacillus subtilis (BS2) and a lipase from Candida antarctica (CAL-A) allow a mild and selective removal of these moieties in high yields without affecting other functional groups.     

Azide/Alkyne‐“Click”‐Reactions of Encapsulated Reagents: Toward Self‐Healing Materials

The successful encapsulation of reactive components for the azide/alkyne‐“click”‐reaction is reported featuring for the first time the use of a liquid polymer as reactive component. A liquid, azido‐telechelic three‐arm star poly(isobutylene) ( = 3900 g · mol⁻¹) as well as trivalent alkynes were encapsulated into micron‐sized capsules and embedded into a polymer‐matrix (high‐molecular weight poly(isobutylene), = 250 000 g · mol⁻¹). Using (Cu^IBr(PPh₃)₃) as catalyst for the azide/alkyne‐“click”‐reaction, crosslinking of the two components at 40 °C is observed within 380 min and as fast as 10 min at 80 °C. Significant recovery of the tensile storage modulus was observed in a material containing 10 wt.‐% and accordingly 5 wt.‐% capsules including the reactive components within 5 d at room temperature, thus proving a new concept for materials with self‐healing properties.

     

Monte Carlo simulation of nanowires of different metals and two-metal alloys

Nanowires of different metals and two-metal alloys have been studied by means of canonical Monte Carlo simulations and the embedded atom method for the interatomic potentials. For nanowires of gold, a relatively stable three-atom-wide chain was observed. The presence of one-atom-wide linear atomic chains is not stable in any case. For two-metal alloy nanowires, the metal with a higher surface energy tends to locate in the inner region of the nanowire.     

In Vitro and In Silico Anti-Arboviral Activities of Dihalogenated Phenolic Derivates of L-Tyrosine

Despite the serious public health problem represented by the diseases caused by dengue (DENV), Zika (ZIKV) and chikungunya (CHIKV) viruses, there are still no specific licensed antivirals available for their treatment. Here, we examined the potential anti-arbovirus activity of ten di-halogenated compounds derived from L-tyrosine with modifications in amine and carboxyl groups. The activity of compounds on VERO cell line infection and the possible mechanism of action of the most promising compounds were evaluated. Finally, molecular docking between the compounds and viral and cellular proteins was evaluated in silico with Autodock Vina^®, and the molecular dynamic with Gromacs^®. Only two compounds (TDC-2M-ME and TDB-2M-ME) inhibited both ZIKV and CHIKV. Within the possible mechanism, in CHIKV, the two compounds decreased the number of genome copies and in the pre-treatment strategy the infectious viral particles. In the ZIKV model, only TDB-2M-ME inhibited the viral protein and demonstrate a virucidal effect. Moreover, in the U937 cell line infected with CHIKV, both compounds inhibited the viral protein and TDB-2M-ME inhibited the viral genome too. Finally, the in silico results showed a favorable binding energy between the compounds and the helicases of both viral models, the NSP3 of CHIKV and cellular proteins DDC and β2 adrenoreceptor.     

Dependence of the Ripeness Stage on the Antioxidant and Antimicrobial Properties of Walnut (Juglans regia L.) Green Husk Extracts from Industrial By-Products

Walnut green husk (WGH) is a waste generated by the walnut (Juglans regia L.) harvest industry. It represents a natural source of polyphenols, compounds with antioxidant and antimicrobial activities, but their activity could be dependent on the ripeness stage of the raw material. In this study, the effect of the different ripeness stages—open (OH) and closed (CH) husks—on the antioxidant and antimicrobial properties of WGH extracts were analyzed, emphasizing the influence of the extracts in inhibiting Escherichia coli growth. The ripeness stage of WGH significantly affected the antioxidant activity of the extracts. This was attributed to the different polyphenol profiles related to the mechanical stress when the husk opened compared to the closed sample. The antimicrobial activity showed inhibition of E. coli growth. OH-extracts at 96 µg/mL caused the lowest specific growth rate (µ_max = 0.003 h⁻¹) and the greatest inhibition percentage (I = 93%) compared to CH-extract (µ_max = 0.01 h⁻¹; I = 69%). The obtained results showed the potential of the walnut green husk, principally open husk, as an economical source of antioxidant and antimicrobial agents with potential use in the food industry.