JOYCE3.0: A General Protocol for the Specific Parametrization of Accurate Intramolecular Quantum Mechanically Derived Force Fields.

While the intrinsically multiscale nature of most advanced materials necessitates the use of cost-effective computational models based on classical physics, a reliable description of the structure and dynamics of their components often requires a quantum-mechanical treatment. In this work, we present JOYCE3.0, a software package for the parametrization of accurate, quantum-mechanically derived force fields (QMD-FFs).

A deep learning algorithm to generate synthetic computed tomography images for brain treatments from 0.35 T magnetic resonance imaging.

Background And Purpose: The development of Magnetic Resonance Imaging (MRI)-only Radiotherapy (RT) represents a significant advancement in the field. This study introduces a Deep Learning (DL) algorithm designed to quickly generate synthetic CT (sCT) images from low-field MR images in the brain, an area not yet explored.

Methods: Fifty-six patients were divided into training (32), validation (8), and test (16) groups.

Predicting imitative performance through cortico-cerebellar circuits: A multivariate and effective connectivity study.

The ability to accurately imitate actions requires the contribution of the Mirror Neuron System (MNS) and of prefrontal and cerebellar regions. The present study aimed at investigating whether functional interaction between cortical areas and the cerebellum during the observation of complex bimanual actions can predict individual ability to imitate the same actions. Nineteen healthy participants underwent an fMRI task in which they observed complex bimanual action sequences (paper folding) and subsequently imitated the same sequences.

NP-bioTech: a circular economy approach to catalyst-based biostabilization of citrus processing waste.

Background: Biowaste accounts for about 40% of total waste. Food-industry waste is one major biowaste stream. The available technological approaches to biowaste treatment are expensive, not circular, unsustainable, and they require pre-treatments such as dehydration, extraction of inhibitors, pH correction, or the addition of other organic matrices.

Novel Orthosteric/Allosteric Ligands of Cannabinoid Receptors: An Unexpected Pharmacological Profile.

The design of dualsteric/bitopic receptor ligands as compounds capable of simultaneously interacting with both the orthosteric and an allosteric binding site has gained importance to achieve enhanced receptor specificity and minimize off-target effects. In this work, we reported the synthesis and biological evaluation of a new series of compounds, namely, the series, obtained by chemically combining the CB1R ago-positive allosteric modulators (PAM) with the cannabinoid receptors (CBRs) orthosteric agonist . Therefore, compounds were designed as dualsteric/bitopic ligands for CB1R with the aim of obtaining stronger CB1R agonists or ago-PAMs, with improved receptor subtype selectivity and reduction of central side effects.

RNA-binding proteins hnRNPM and ELAVL1 promote type-I interferon induction downstream of the nucleic acid sensors cGAS and RIG-I.

The cytosolic nucleic acid sensors RIG-I and cGAS induce type-I interferon (IFN)-mediated immune responses to RNA and DNA viruses, respectively. So far no connection between the two cytosolic pathways upstream of IKK-like kinase activation has been investigated. Here, we identify heterogeneous nuclear ribonucleoprotein M (hnRNPM) as a positive regulator of IRF3 phosphorylation and type-I IFN induction downstream of both cGAS and RIG-I.

How Italian radiation oncologists use ChatGPT: a survey by the young group of the Italian association of radiotherapy and clinical oncology (yAIRO).

Purpose: To investigate the awareness and the spread of ChatGPT and its possible role in both scientific research and clinical practice among the young radiation oncologists (RO).

Material And Methods: An anonymous, online survey via Google Forms (including 24 questions) was distributed among young (< 40 years old) ROs in Italy through the yAIRO network, from March 15, 2024, to 31, 2024. These ROs were officially registered with yAIRO in 2023.

GFP Farnesylation as a Suitable Strategy for Selectively Tagging Exosomes.

Exosomes are small extracellular vesicles (EVs) constituting fully biological, cell-derived nanovesicles with great potential in cell-to-cell communication and drug delivery applications. The current gold standard for EV labeling and tracking is represented by fluorescent lipophilic dyes which, however, importantly lack selectivity, due to their unconditional affinity for lipids. Herein, an alternative EV fluorescent labeling approach is in-depth evaluated, by taking advantage of green fluorescent protein (GFP) farnesylation (GFP-f), a post-translational modification to directly anchor GFP to the EV membrane.

The timing of vision in basketball three-point shots.

The aim of the present study was to explore the relationship between gaze behaviour, motor responses and the direction of visual attention when different levels of basketball players were engaged in a basketball three-point shot. Twelve near-experts and 12 amateur basketball players, wearing an eye tracker and an inertial sensor, performed 20 shots on a basketball field, receiving the ball from a teammate, who then acted as the opponent. The trial sequence was subdivided into catching, aiming and ball flight phases.

Evaluation of orphan maintained biological medicinal products in the European Union between 2018 to 2023: a regulatory perspective.

Objectives: Orphan medicinal products (OMPs) authorized by the European Union (EU) benefit from market exclusivity, fee waivers, and national incentives. Maintaining orphan status during a marketing authorization application requires meeting eligibility criteria, especially demonstrating significant benefit (SB), which is challenging. This study identifies key features linked to successful orphan status maintenance for biological OMPs approved in the EU between 2018 and 2023.

Pulsed Electromagnetic Field (PEMF) stimulation as an adjunct to exercise: a brief review.

Pulsed Electromagnetic Field (PEMF) therapy is a non-invasive treatment that utilizes electromagnetic fields to stimulate and promote natural healing processes within the body. PEMF therapy works by emitting low-frequency electromagnetic pulses, which penetrate deep into tissues and cells, enhancing cellular function and health. PEMF applications are vast, ranging from enhancing recovery in athletes to supporting overall well-being in everyday individuals.

Aerosol of Enoximone/Hydroxypropyl-β-Cyclodextrin Inclusion Complex, Biopharmaceutical Evidence for ARDS Applicability.

Background: Phosphodiesterase (PDE) inhibitors are gaining interest in the context of pulmonary pathologies. In particular, the PDE3 inhibitor enoximone (ENXM) has shown potential relative to the cure of asthma, chronic obstructive pulmonary disease (COPD), and acute respiratory distress syndrome (ARDS). Despite its administration via inhalation being planned for use against COVID-19 related ARDS (C-ARDS), presently, no inhalable medicine containing ENXM is available.

Quantitative proteomic analysis reveals Ga(III) polypyridyl catecholate complexes disrupt Aspergillus fumigatus mitochondrial function.

Infections caused by the airborne fungal pathogen, Aspergillus fumigatus, are increasing in severity due to growing numbers of immunocompromised individuals and the increasing incidence of antifungal drug resistance, exacerbating treatment challenges. Gallium has proven to be a strong candidate in the fight against microbial pathogens due to its iron-mimicking capability and substitution of Ga(III) in place of Fe(III), disrupting iron-dependent pathways. Since the antimicrobial properties of 2,2'-bipyridine and derivatives have been previously reported, we assessed the in vitro activity and proteomic effects of a recently reported heteroleptic Ga(III) polypyridyl catecholate compound against A.

The Promising Effects of Lattice Radiotherapy for Large, Fungating, or Ulcerating Breast Cancers: A Prospective Single-center Study.

Background/aim: To evaluate the safety and efficacy of lattice radiotherapy (LRT) for large, inoperable breast cancers.

Patients And Methods: In this prospective study, patients who underwent LRT for breast tumors that were ulcerating/fungating/extensively eroding the chest wall, and were ineligible/unwilling for surgery, were enrolled from May 2021 to Nov 2023. Baseline Eastern Cooperative Oncology Group (ECOG) status, pre- and post-LRT numerical rating scale (NRS), and post-LRT changes in quality of life (QoL) were recorded.

Multi-omics characterization of the monkeypox virus infection.

Multiple omics analyzes of Vaccinia virus (VACV) infection have defined molecular characteristics of poxvirus biology. However, little is known about the monkeypox (mpox) virus (MPXV) in humans, which has a different disease manifestation despite its high sequence similarity to VACV. Here, we perform an in-depth multi-omics analysis of the transcriptome, proteome, and phosphoproteome signatures of MPXV-infected primary human fibroblasts to gain insights into the virus-host interplay.

Saccades and Microsaccades Coupling During Free-Throw Shots in Basketball Players.

We investigated the role of saccades and microsaccades when different levels of basketball players were engaged in an ecological free-throw condition. All participants made more correct than incorrect shoots, with a movement time initiation shorter in amateurs than in near-expert groups. Near-experts had more stable gaze fixation than amateurs, with higher microsaccade rate and duration and lower peak velocity.

CPIExtract: A software package to collect and harmonize small molecule and protein interactions.

The binding interactions between small molecules and proteins are the basis of cellular functions. Yet, experimental data available regarding compound-protein interaction is not harmonized into a single entity but rather scattered across multiple institutions, each maintaining databases with different formats. Extracting information from these multiple sources remains challenging due to data heterogeneity.

Chemical Composition, Nutritional, and Biological Properties of Extracts Obtained with Different Techniques from Berries.

This study investigates the chemical composition, nutritional, and biological properties of extracts obtained from berries using different extraction methods and solvents. Hydrodistillation and supercritical fluid extraction with CO allowed us to isolate fruit essential oil (HD) and fixed oil (SFE), respectively. A phenol-enriched extract was obtained using a mild ultrasound-assisted maceration with methanol (UAM).

Stereotactic Radiotherapy for Penile Metastasis: Case Report and Systematic Literature Review.

Introduction: Penile metastases (PMs) are a rare clinical presentation mainly related to advanced stages of disease. Considering the low incidence, an optimal treatment approach has not yet been defined; surgery, chemotherapy, and radiotherapy (RT) are different options used in the vast majority with palliative intent. The advances in modern RT can represent an innovative tool in PM management and a curative option.

PI3Kγδ inhibition suppresses key disease features in a rat model of asthma.

Background: Two isoforms of Phosphoinositide 3-kinase (PI3K), p110γ and p110δ, are predominantly expressed in leukocytes and represent attractive therapeutic targets for the treatment of allergic asthma. The study aim was to assess the impact of administration of an inhaled PI3Kγδ inhibitor (AZD8154) in a rat model of asthma.

Methods: Firstly, we checked that the tool compound, AZD8154, inhibited rat PI3K γ & δ kinases using rat cell-based assays.