Time-resolved EPR investigation of oxygen and temperature effects on synthetic eumelanin

Synthetic eumelanin produced using 5,6-dihydroxyindole-2-carboxylic acid as precursor and H2O2/horseradish peroxidase as oxidative reagent, in form of dry powder, has been investigated under photoexcitation by TR-EPR spectroscopy. The formation of spin polarized radical pairs from triplet excited states of melanin has been observed both in absence and in presence of oxygen and has been followed as a function of the temperature in the range 140–290 K. The triplet mechanism explains the observed polarization pattern in net emission. In the presence of oxygen new radical pairs are formed by interaction of melanin with molecular oxygen

Machine Learning Aided Molecular Modelling of Taste to Identify Food Fingerprints

Nature has developed fascinating mechanisms for selecting and monitoring nutrients through refined systems for food intake and uptake. One of the most important is the sense of taste. Taste is an emergent property involving a complex network of multilevel biological interactions beginning with the activation of specific protein receptors as a consequence of interaction with food molecules. In this context, crucial information about the mechanisms underlying the functioning of taste can be obtained by using molecular mechanistic modelling and machine learning tools borrowed from the field of drug design and the study of structural biology and protein biophysics. The ultimate goal is to develop predictive models capable of studying the intricate connection of molecular, sub-cellular and cellular phenomena underlying the complex biological mechanisms that regulate the relationships between food constituents and perceived taste. Artificial intelligence-driven digital tools for taste prediction and the study of molecular features of the interaction between food molecules and taste receptors have been recently developed by our group. Such tools are the operating engines of the decision support tool developed during the VIRTUOUS project (https://virtuoush2020.com). In this work, these tools were used to generate molecular fingerprints of coffee starting from its chemical composition. Through methods that integrate molecular modelling techniques and machine learning, molecules extracted from coffee were characterized in terms of binding affinity, specificity, and selectivity toward bitter receptors. The targeting ability of coffee-extracted molecules for human TAS2Rs was studied with an atomistic resolution to obtain a virtual fingerprint that links the molecular structure of food ingredients with their bitter profile. The study fits within the digital transition vision that leverages modelling and computational approaches to develop decision-supporting tools for developing solutions in the areas of nutrition, health and the modern food industry

Electronic Supplementary Information associated with the article: Degli Esposti Lorenzo, Marković Smilja, Ignjatović Nenad, Panseri Silvia, Montesi Monica, Adamiano Alessio, Fosca Marco, Rau Julietta V., Uskoković Vuk, Iafisco Michele, "Thermal crystallization of amorphous calcium phosphate combined with citrate and fluoride doping: a novel route to produce hydroxyapatite bioceramics." Journal of Materials Chemistry B, 9, no. 24 (2021):4832-4845, https://doi.org/10.1039/D1TB00601K

Figure S1. The shift in the crystallization peak for (A) Cit-ACP-1 and (B) Cit-FACP-1 to higher temperatures in direct proportion with the heating rate; Figure S2. TGA curves of calcined Cit-ACP-4, Cit-ACP-2, and Cit-ACP-1; Figure S3. Pictures of calcined (A) Cit-ACP-4 and (B) Cit-ACP-1Related to the peer-reviewed manuscript: [https://hdl.handle.net/21.15107/rcub_dais_11640]Related to the article: [http://dx.doi.org/10.1039/D1TB00601K]Related to the article: [https://hdl.handle.net/21.15107/rcub_dais_11639

Silver-doped Calcium Phosphate bone cements with antibacterial properties

Calcium phosphate bone cements (CPCs) with antibacterial properties are demanded for clinical applications. In this study, we demonstrated the use of a relatively simple processing route based on preparation of silver-doped CPCs (CPCs-Ag) through the preparation of solid dispersed active powder phase. Real-time monitoring of structural transformations and kinetics of several CPCs-Ag formulations (Ag = 0 wt %, 0.6 wt % and 1.0 wt %) was performed by the Energy Dispersive X-ray Diffraction technique. The partial conversion of β-tricalcium phosphate (TCP) phase into the dicalcium phosphate dihydrate (DCPD) took place in all the investigated cement systems. In the pristine cement powders, Ag in its metallic form was found, whereas for CPC-Ag 0.6 wt % and CPC-Ag 1.0 wt % cements, CaAg(PO₃)₃ was detected and Ag (met.) was no longer present. The CPC-Ag 0 wt % cement exhibited a compressive strength of 6.5 ± 1.0 MPa, whereas for the doped cements (CPC-Ag 0.6 wt % and CPC-Ag 1.0 wt %) the reduced values of the compressive strength 4.0 ± 1.0 and 1.5 ± 1.0 MPa, respectively, were detected. Silver-ion release from CPC-Ag 0.6 wt % and CPC-Ag 1.0 wt % cements, measured by the Atomic Emission Spectroscopy, corresponds to the average values of 25 µg/L and 43 µg/L, respectively, rising a plateau after 15 days. The results of the antibacterial test proved the inhibitory effect towards pathogenic Escherichia coli for both CPC-Ag 0.6 wt % and CPC-Ag 1.0 wt % cements, better performances being observed for the cement with a higher Ag-content

Correction to: Human migration: the big data perspective

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Strontium Substituted Tricalcium Phosphate Bone Cement: Short and Long‐Term Time‐Resolved Studies and In Vitro Properties

Due to a significant influence of strontium (Sr) on bone regeneration, Sr substituted beta-tricalcium phosphate (Sr-TCP) cement is prepared and investigated by short- and long-term time-resolved techniques. For short-term investigations, energy-dispersive X-ray diffraction, infrared spectroscopy, and, for the first time, terahertz time-domain spectroscopy techniques are applied. For long-term time-resolved studies, angular dispersive X-ray diffraction, scanning electron microscopy, mechanical tests, and behavior in Ringer solution are carried out. After 45 min of the cement setting, the Sr-TCP phase is no longer detectable. During this time period, an appearance and constant increase of the final brushite phase are registered. The compressive strength of the Sr-TCP cement increases from 4.5 MPa after 2 h of setting and reaches maximum at 13.3 MPa after 21 d. After cement soaking for 21 d in Ringer solution, apatite final product, with an admixture of brushite and TCP phases is detected. The cytotoxicity aspects of the prepared cement are investigated using NCTC 3T3 fibroblast cell line, and the cytocompatibility-by human dental pulp mesenchymal stem cells. The obtained results allow to conclude that the developed Sr-TCP cement is promising for biomedical applications for bone tissue

Give more data, awareness and control to individual citizens, and they will help COVID-19 containment.

The rapid dynamics of COVID-19 calls for quick and effective tracking of virus transmission chains and early detection of outbreaks, especially in the "phase 2" of the pandemic, when lockdown and other restriction measures are progressively withdrawn, in order to avoid or minimize contagion resurgence. For this purpose, contact-tracing apps are being proposed for large scale adoption by many countries. A centralized approach, where data sensed by the app are all sent to a nation-wide server, raises concerns about citizens' privacy and needlessly strong digital surveillance, thus alerting us to the need to minimize personal data collection and avoiding location tracking. We advocate the conceptual advantage of a decentralized approach, where both contact and location data are collected exclusively in individual citizens' "personal data stores", to be shared separately and selectively (e.g., with a backend system, but possibly also with other citizens), voluntarily, only when the citizen has tested positive for COVID-19, and with a privacy preserving level of granularity. This approach better protects the personal sphere of citizens and affords multiple benefits: it allows for detailed information gathering for infected people in a privacy-preserving fashion; and, in turn this enables both contact tracing, and, the early detection of outbreak hotspots on more finely-granulated geographic scale. The decentralized approach is also scalable to large populations, in that only the data of positive patients need be handled at a central level. Our recommendation is two-fold. First to extend existing decentralized architectures with a light touch, in order to manage the collection of location data locally on the device, and allow the user to share spatio-temporal aggregates-if and when they want and for specific aims-with health authorities, for instance. Second, we favour a longer-term pursuit of realizing a Personal Data Store vision, giving users the opportunity to contribute to collective good in the measure they want, enhancing self-awareness, and cultivating collective efforts for rebuilding society