Propanediol (and) Caprylic Acid (and) Xylitol as a New Single Topical Active Ingredient against Acne: In Vitro and In Vivo Efficacy Assays

In addition to dermatological complications, acne can affect the quality of life of individuals in numerous ways, such as employment, social habits and body dissatisfaction. According to our expertise, caprylic acid and propanediol would not have a direct action on Cutibacterium acnes. Despite this, we investigated the existence of a synergistic effect among xylitol, caprylic acid and propanediol as a mixture of compounds representing a single topical active ingredient that could benefit the treatment against acne. In vitro and in vivo assays were performed to challenge and to prove the efficacy of propanediol, xylitol and caprylic acid (PXCA) against acne. PXCA had its MIC challenged against C. acnes (formerly Propionibacterium acnes) and Staphylococcus aureus, resulting in concentrations of 0.125% and 0.25%, respectively, and it also developed antimicrobial activity against C. acnes (time-kill test). PXCA was able to reduce the 5-alpha reductase expression in 24% (p < 0.01) in comparison with the testosterone group. By the end of 28 days of treatment, the compound reduced the skin oiliness, porphyrin amount and the quantity of inflammatory lesions in participants. According to the dermatologist evaluation, PXCA improved the skin’s general appearance, acne presence and size.     

Condensation of β‐Diester Titanium Enolates with Carbonyl Substrates: A Combined DFT and Experimental Investigation

The condensation of dialkyl β‐diesters with various aldehydes promoted by TiCl₄ has been studied by DFT approaches and experimental methods, including NMR, IR and UV/Vis spectroscopy. Various possible reaction pathways have been investigated and their energy profiles evaluated to find out a plausible mechanism of the reaction. Theoretical results and experimental evidence point to a three‐step mechanism: 1) Ti‐induced formation of the enolate ion; 2) aldol reaction between the enolate ion and the aldehyde, both coordinated to titanium; and 3) intramolecular elimination that leads to a titanyl complex. The presented mechanistic hypothesis allows one to better understand the pivotal role of titanium(IV) in the reaction.     

Determination of polybrominated diphenyl ethers in water and soil samples by cloud point extraction-ultrasound-assisted back-extraction-gas chromatography–mass spectrometry

A novel and efficient analytical methodology is proposed for extracting and preconcentrating polybrominated diphenyl ethers (PBDEs) from samples of environmental interest prior gas chromatography–mass spectrometry (GC–MS) analysis. It is based on the induction of micellar organized medium by using a non-ionic surfactant (Triton X-114) to extract the target PBDEs. To enable coupling the efficient extracting technique with GC analysis, ultrasound-assisted back-extraction (UABE) into an organic solvent was required. Several factors, including surfactant type and concentration, equilibration temperature and time, ionic strength, pH and buffers nature and concentration were studied and optimized over the extraction efficiency of the proposed technique. Under optimal experimental conditions, the target analytes were quantitatively extracted achieving an enrichment factor of 250 when 10 mL aliquot of ultrapure water spiked with PBDE-standard mixture (10 pg mL⁻¹ each PBDE) was extracted. Method detection limits (MDLs) calculated with aqueous PBDEs solutions as three times the signal-to-noise ratio (S/N), ranged from 1 to 2 pg mL⁻¹ with RSDs values ≤8.5% (n = 5). The coefficients of estimation of the calibration curves obtained following the proposed methodology were ≥0.9987 and linear range of all PBDEs was 4–150 pg mL⁻¹. The proposed methodology was validated by carrying out a recovery study by spiking the samples at two different concentration levels of PBDEs (10 and 50 pg mL⁻¹ for waters samples). Recoveries values in the range of 96–106% for water samples were obtained showing satisfactory robustness of the method for analyzing PBDEs in water samples. The proposed methodology was applied for the analysis of PBDEs: 2,2′,4,4′-tetraBDE (BDE-47), 2,2′,4,4,5-pentaBDE (BDE-99), 2,2′,4,4,6-pentaBDE (BDE-100) and 2,2,4,4′,5,5′-hexaBDE (BDE-153) in water samples, including drinking, lake, river water and soil samples. Significant quantities of PBDEs were not found in the analyzed samples.     

Photoreactivity of triazolopyridinones, including the drug trazodone, in aqueous solution

Irradiation of triazolo[4,3-a]pyridin-3-ones at 310 nm has been investigated in water/acetonitrile (7%). Cis-cisoid-fused cyclobutanes are generally obtained. Cage products are found starting from derivatives bearing (piperazin-1-yl)aryl moiety under dilute conditions (10⁻³ M). Two different routes appear to be involved in the formation of the observed photoproducts. A plausible mechanistic explanation is reported.     

Estimation of dynamic strains in finite end-constrained pipes in seismic areas

The work presents an analysis of the dynamical response of a buried pipe under seismic excitation. The pipe is assumed to be of finite length and the Winkler model to schematize soil-structure interaction is considered. With reference to the boundary conditions of end-constrained pipe the axial motions are discussed. Careful numerical integrations are performed in order to prevent undesirable oscillations close to the discontinuities. The main result emphasized by the numerical analysis is that end-constrained finite length pipelines are subject to strains greater than infinite length pipes, or free-end finite length pipes.     

Benzyl ions from 1,1-(2,2'-dimethoxyphenyl)-substituted 2-methylpropanes under electron ionization

The electron ionization (EI)-induced fragmentations of a series of 1,1-(2,2'-dimethoxyphenyl)-substituted 2-methylpropanes (1-20) in both 70 eV and mass-analyzed ion kinetic energy (MIKE) spectra have been investigated. The EI-MS spectra of these compounds are characterized by the presence of abundant benzyl ions. These ions result from competitive hydrogen migration from the 2- and 2'-methoxy groups on the carbenium center of the diphenylmethyl cations formed by benzylic cleavage of the molecular ions. The relative abundances of the benzyl ions arising from such competitive processes are discussed and rationalized. The steric effect of the 3- or 3'-substituents is the main discriminating factor between the two competitive processes. The structural information, arising either from the 70 eV or the MIKE spectra, is discussed.     

Complete 1H and 13C NMR assignments of clerodane diterpenoids of Salvia splendens

Unambiguous and complete assignments of 1H and 13C NMR chemical shifts for five clerodane diterpenes, four of them isolated from Salvia splendens (salviarin, splendidin and splenolides A and B) and one obtained by acetylation of splenolide A, are presented. The assignments are based on 2D shift-correlated [1H,1H-COSY, 1H,13C-gHSQC-1J(C,H) and 1H,13C-gHMBC-nJ(C,H) (n=2 and 3)] and nuclear Overhauser effect (NOE) experiments. The conformation of the rings of these compounds is supported by the 3J(H,H) values and NOE results.     

Production of slow protonium in vacuum

We descrbe how protonium, the quasi-stable antiproton-proton bound system, has been synthesized following the interaction of antiprotons with the molecular ion in a nested Penning trap environment. From a careful analysis of the spatial distributions of antiproton annihilation events in the ATHENA experiment, evidence is presented for protonium production with sub-eV kinetic energies in states around n = 70, with low angular momenta. This work provides a new two-body system for studies using laser spectroscopic techniques.      

Reduction of Protein Networks Models by Passivity Preserving Projection

Reduction of complex protein networks models is of great importance. The accuracy of a passivity preserving algorithm (PRIMA) for model order reduction (MOR) is here tested on protein networks, introducing innovative variations of the standard PRIMA method to fit the problem at hand. The reduction method does not require to solve the complete system, resulting in a promising tool for studying very large-scale models for which the full solution cannot be computed. The mathematical structure of the considered kinetic equations is preserved. Keeping constant the reduction factor, the approximation error is lower for larger systems.