Cellular dynamics as a marker of normal-to-cancer transition in human cells.

Normal-to-cancer (NTC) transition is known to be closely associated to cell´s biomechanical properties which are dependent on the dynamics of the intracellular medium. This study probes different human cancer cells (breast, prostate and lung), concomitantly to their healthy counterparts, aiming at characterising the dynamical profile of water in distinct cellular locations, for each type of cell, and how it changes between normal and cancer states. An increased plasticity of the cytomatrix is observed upon normal-to-malignant transformation, the lung carcinoma cells displaying the highest flexibility followed by prostate and breast cancers. Also, lung cells show a distinct behaviour relative to breast and prostate, with a higher influence from hydration water motions and localised fast rotations upon NTC transformation. Quasielastic neutron scattering techniques allowed to accurately distinguish the different dynamical processes taking place within these highly heterogeneous cellular systems. The results thus obtained suggest that intracellular water dynamics may be regarded as a specific reporter of the cellular conditions-either healthy or malignant.

Plastisphere assemblages differ from the surrounding bacterial communities in transitional coastal environments.

Marine plastic contamination is currently considered ubiquitous in aquatic environments. These particles present a resistant and hydrophobic substrate known to promote microbial colonisation and biofilm formation in aquatic ecosystems, the so-called "Plastisphere", raising concerns about its potential ecological risks. The novelty of this topic translates into a relatively low number of studies, including for transitional coastal ecosystems, such as sandy beaches or estuarine habitats. Therefore, a sampling campaign was conducted in two transitional coastal ecosystems - the Mondego estuary (Portugal) - and adjacent sandy beaches (winter 2020). After visual sorting and filtering of suspected particles under sterile conditions DNA extraction and 16S rRNA amplicon high throughput sequencing was used to profile the bacterial communities on the surface of plastic particles and from those found on the water and sediments from the sampled transitional coastal ecosystems. All particles were characterised according to type, colour and size, and the chemical nature of the particles was determined by FTIR-ATR or µ-FTIR spectroscopy after DNA extraction. All samples contained plastics in several sizes (micro and mesoplastics), shapes (higher abundances of fragments on beaches and fibres in the estuarine waters), colours and polymers. Although no significant differences were detected in the α-diversity indexes of the bacterial communities between plastics and their surrounding environments, data showed the occurrence of unique key bacterial groups on plastics from both environments, such as pathogens (e.g., Lactococcus, Staphylococcus and Streptococcus) and groups commonly associated with wastewater treatment plants (e.g., members of the phylum Firmicutes). This highlights the concerns for plastics to act as vectors of transmission and spread of these bacterial groups in transitional coastal ecosystems. Furthermore, it raises the possibility that (micro)plastics entering the estuary from the sea play a substantial contribution to overall dynamics of (micro)plastics and their microbial assemblages in the estuarine system.

Vibrational spectroscopy to study ancient Roman funerary practices at the "Hypogeum of the Garlands" (Italy).

The "Hypogeum of the Garlands" is a sepulchral site, recently found in Grottaferrata (Lazio, Italy), dating back to the first-second century AD. Two sarcophagi were discovered inside, hosting the human remains of Aebutia Quarta, a rich Roman woman, and her son Carvilius Gemellus. While the body of Carvilius is exceptionally well-preserved, following its embalming and perfect sealing of the sarcophagus, in the case of Aebutia only the bones were preserved because of the sarcophagus's seal breaking down, although she was covered with perfectly preserved flower garlands. Embalming of the body was a rare ritual in the Imperial Roman times when corpses were more often cremated. The remains of Aebutia showed possible traces of heating. Burned bones from a third individual were discovered on the chamber's floor and preliminary anthropological survey showed that this individual was a male of 40-50 years old. Here, a combination of spectroscopic techniques, including non-destructive inelastic neutron scattering and Raman spectroscopy, and minimally destructive Fourier transform infrared spectroscopy, were applied to the analysis of these bone samples to give information about ancient Roman funerary practices. The temperature and burning conditions were thus determined, showing that Aebutia Quarta was exposed to mild temperatures (200 °C) only in the upper part of the body, while the third individual was likely cremated as its bones were exposed to temperatures up to 900 °C in quasi-anaerobic conditions.

The drying process of Sarcocornia perennis: impact on nutritional and physico-chemical properties.

The Sarcocornia genus is an extreme salt-tolerant plant that can be cultivated in saline habitats almost worldwide. To preserve Sarcocornia perennis, convective drying experiments were conducted and their effects on the physico-chemical properties and phenolic content of the plant were studied using conventional and vibrational spectroscopy techniques. The drying process of Sarcocornia perennis at temperatures of 40 °C, 50 °C, 60 °C and 70 °C revealed three periods of convective drying process with drying times ranging between 4.5 and 24.9 h, respectively to higher and lower temperatures. The heating-up period can be neglected as compared with the drying process, and the duration of constant rate period, as a percentage of the total drying time, ranged between 34 and 20% respectively at 40 °C and 70 °C. The Modified Page model was proposed to describe the drying process at the different temperatures. From a nutritional point of view, this halophyte plant may be considered as a good source of fibres, phenolic compounds and natural minerals, such as sodium, potassium, calcium and magnesium. The convective drying, in the temperature range currently used, was found to preserve the colour, nutritional characteristics and phytochemical value of Sarcocornia perennis. These results were confirmed by FTIR-ATR and highlight the potential use of the dried plant in novel food products.

On the correction of calculated vibrational frequencies for the effects of the counterions - α,ω-diamine dihydrochlorides.

The present work provides sets of correction factors to adjust the calculated vibrational frequencies of a series of α,ω-diamines hydrochloride salts to account for the intermolecular interactions with the counterion. The study was performed using different theory levels for predicting the vibrational data of isolated dicationic α,ω-diamines and their hydrochloride forms, with and without the explicit account of the interactions with the chloride counterions. Different sets of correction factors were determined for each theory level considering the four smallest elements for the α,ω-diamines series, while their transferability and reliability was evaluated considering the larger elements of the series. The theory level simplification was also evaluated and was found to neither compromise the vibrational frequencies estimates nor the magnitude and accuracy of the pre-defined scaling factors. This suggests that transferability of the correction factors is possible not only for different diamines but also between different levels of theory with the averaged group correction factor, ζ g (a) , being the best choice to account for the effects of the N-H · · · Cl interactions. The possibility of simplifying the theory level without compromising efficiency and accuracy is additionally of utmost importance. This computational approach can constitute a valuable tool in the future for studying the hydrochloride forms of larger and more complex diamine systems. Graphical Abstract A computational approach that may constitute a valuable tool for studying the hydrochloride forms of large and complex diamine systems. Correction factors to adjust the vibrational frequencies calculated for isolated dicationic primary diamines for the effects of the interactions with chloride counterions, without their explicit account in the calculations, are presented and evaluated for eficiency.

Conformational study of ketoprofen by combined DFT calculations and Raman spectroscopy.

A conformational study of ketoprofen was carried out by both density functional theory (DFT) calculations and Raman spectroscopy. Nine different geometries were found to correspond to energy minimum conformations but only one of them was experimentally detected in the condensed phase spectra. Those rotations which interconvert the five most stable conformers were studied and the intramolecular interactions governing the corresponding conformational preferences were assessed. A thorough vibrational analysis was performed, leading to the assignment of both the solid and liquid spectra. Evidence for formation of intermolecular hydrogen bonds between carboxylic groups of adjacent ketoprofen molecules, leading to dimeric entities, was obtained.