Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set.

We present here an extension of our recently developed PBE-QIDH/DH-SVPD basis set to halogen atoms, with the aim of obtaining, for weakly interacting halogenated molecules, interaction energies close to those provided by a large basis set (def2-TZVPP) coupled to empirical dispersion potential. The core of our approach is the split-valence basis set, DH-SVPD, that has been developed for F, Cl, Br, and I atoms using a self-consistent formula, containing only energy terms computed for dimers and the corresponding monomers at the same level of theory. The basis set developed considering four systems, one for each halogen atoms, has been then tested on the X40, X4 × 10 benchmarks as well as on other two, less standard, data sets.

The Multiple Roles of Lactate in the Skeletal Muscle.

Believed for a long time to be merely a waste product of cell metabolism, lactate is now considered a molecule with several roles, having metabolic and signalling functions together with a new, recently discovered role as an epigenetic modulator. Lactate produced by the skeletal muscle during physical exercise is conducted to the liver, which uses the metabolite as a gluconeogenic precursor, thus generating the well-known "Cori cycle". Moreover, the presence of lactate in the mitochondria associated with the lactate oxidation complex has become increasingly clear over the years.

New potent muscarinic receptor ligands bearing the 1,4-dioxane nucleus: Investigation on the nature of the substituent in position 2.

A new series of muscarinic acetylcholine receptor (mAChR) ligands obtained by inserting different substituents in position 2 of the potent 6,6-diphenyl-1,4-dioxane antagonists 4 and 5 was designed and synthesized to investigate the influence of steric bulk on the mAChR affinity. Specifically, the insertion of a 2-methyl group, affording compounds 6 and 9, resulted as the most favorable modification in terms of affinity for all muscarinic subtypes. As supported by computational studies performed on the hM receptor, this substituent may contribute to stabilize the ligand within the binding site by favoring the formation of stable interactions between the cationic head of the ligand and the residue D105.

The swine waste resistome: Spreading and transfer of antibiotic resistance genes in Escherichia coli strains and the associated microbial communities.

The overuse of antimicrobials in livestock farming has led to the development of resistant bacteria and the spread of antibiotic-resistant genes (ARGs) among animals. When manure containing these antibiotics is applied to agricultural fields, it creates a selective pressure that promotes the acquisition of ARGs by bacteria, primarily through horizontal gene transfer. Most research on ARGs focuses on their role in clinical antibiotic resistance and their transfer from environmental sources to bacteria associated with humans, such as Escherichia coli.

A systematic study on the effect of protonation and deuteration on electron spin / in a cellular context.

In recent years, DEER experiments in pulsed EPR have garnered interest for their precise distance distribution insights in cellular and buffer setups. These measurements linked to electron spin / values of the labelled sample are impacted by the cellular environment being fully protonated or deuterated, as demonstrated in the present study.

Multi-phase CT-Angiography outperforms angiographic careggi collateral score and predicts functional outcome in acute ischemic stroke.

Background: Collaterals are a strong determinant of clinical outcome in acute ischemic stroke (AIS) patients undergoing Endovascular Treatment (EVT). Careggi Collateral Score (CCS) is an angiographic score that demonstrated to be superior to the widely suggested ASITN/SIR score. Multi-phase CT-Angiography (mCTA) could be alternatively adopted for collateral assessment.

Stand age diversity (and more than climate change) affects forests' resilience and stability, although unevenly.

Stand age significantly influences the functioning of forest ecosystems by shaping structural and physiological plant traits, affecting water and carbon budgets. Forest age distribution is determined by the interplay of tree mortality and regeneration, influenced by both natural and anthropogenic disturbances. Unfortunately, human-driven alteration of tree age distribution presents an underexplored avenue for enhancing forest stability and resilience.

Arousal and the modulation of sensory experience: evidence from food-related emotions.

Across sensory systems, several stimulus collative characteristics, including intensity, novelty, complexity and perceived dangerousness, are known to elicit high levels of physiological and psychological arousal. It has become apparent that food rejections by both children and adults are frequently linked to such arousal-inducing characteristics. This paper examines how arousal and arousability are important elements in responding to stimuli generally, but specifically to foods, ultimately influencing food preferences and choices.

Consensus paper on the management of acute isolated vertigo in the emergency department.

Acute vertigo is defined as the perception of movement of oneself or the surroundings in the absence of actual motion and it is a frequent cause for emergency department admissions. The utilization of medical resources and the duration of hospital stay for this kind of symptom is high. Furthermore, the efficiency of brain imaging in the acute phase is low, considering the limited sensitivity of both CT and MRI for diagnosing diseases that are the causes of central type of vertigo.

Methodological and force field effects in the molecular dynamics-based prediction of binding free energies of host-guest systems.

As a contribution to the understanding and rationalization of methodological and modeling effects in recent host-guest SAMPL challenges, using an alchemical molecular dynamics technique we have examined the impact of force field parameterization and ionic strength in connection with guest charge neutralization on computed dissociation free energies in two typical SAMPL heavily charged macrocyclic hosts encapsulating small protonated amines with disparate binding affinities. We have shown that the methodological treatment for host neutralization, with explicit ions or with the background neutralizing plasma in the context of alchemical calculations under periodic boundary conditions, has a moderate effect on the calculated affinities. On the other hand, we have shown that seemingly small differences in the force field parameterization in highly symmetric hosts can produce systematic effects on the structural features that can have a significant impact on the predicted binding affinities.

Organizational Health Literacy as a supportive tool for the effective implementation of the 2013/59/EURATOM Directive in Italy.

Introduction: Since 2013, European countries have transposed the 2013/59/EURATOM Directive that lays down basic safety standards for protection against dangers arising from exposure to ionising radiation. In the years between the issuance of the European Directive and its formal transposition, Italian researchers investigated solutions to renew the technological, educational, and organizational culture in radiology departments.

Scope: This article proposed a reflection on the contribution of Organizational Health Literacy (OHL) to implement Legislative Decree 101/2020 in the practice of Italian radiology departments.

Impaired brain-heart axis in focal epilepsy: Alterations in information flow and implications for seizure dynamics.

This study delves into functional brain-heart interplay (BHI) dynamics during interictal periods before and after seizure events in focal epilepsy. Our analysis focuses on elucidating the causal interaction between cortical and autonomic nervous system (ANS) oscillations, employing electroencephalography and heart rate variability series. The dataset for this investigation comprises 47 seizure events from 14 independent subjects, obtained from the publicly available Siena Dataset.

Weak Exchange Interactions in Multispin Systems: EPR Studies of Metalloporphyrins Decorated with {CrNi} Rings.

Both metalloporphyrins and heterometallic {CrNi} rings are of significant research interest due to their proposed roles in quantum information processing devices. In this study, we present a series of complexes in which [CrNiF(Etglu)(OCBu)] (-EtgluH = -ethyl-dglucamine) heterometallic rings are coordinated to metalloporphyrin linkers: the symmetric [M(TPyP)] for M = Cu, VO, and HTPyP = 5,10,15,20-tetra(4-pyridyl)porphyrin; and the asymmetric [{VO}(TrPPyP)] for H(TrPPyP) = 5,10,15-(triphenyl)-20-(4-pyridyl)porphyrin. The magnetic interactions present in these complexes are unraveled using the continuous wave (CW) electron paramagnetic resonance (EPR) technique.

A chemical modification of a peroxisome proliferator-activated receptor pan agonist produced a shift to a new dual alpha/gamma partial agonist endowed with mitochondrial pyruvate carrier inhibition and antidiabetic properties.

New analogs of the PPAR pan agonist AL29-26 encompassed ligand (S)-7 showing potent activation of PPARα and -γ subtypes as a partial agonist. In vitro experiments and docking studies in the presence of PPAR antagonists were performed to help interpretation of biological data and investigate the main interactions at the binding sites. Further in vitro experiments showed that (S)-7 induced anti-steatotic effects and enhancement of the glucose uptake.

Environmental ameliorations and politics in support of pollinators. Experiences from Europe: A review.

At least 87% of angiosperm species require animal vectors for their reproduction, while more than two-thirds of major global food crops depend on zoogamous pollination. Pollinator insects are a wide variety of organisms that require diverse biotic and abiotic resources. Many factors have contributed to a serious decrease in the abundance of populations and diversity of pollinator species over the years.

Association between procedural time and outcome in unsuccessful mechanical thrombectomy for acute ischemic stroke: analysis from the Italian Registry of Endovascular Treatment in Acute Stroke.

Background: We aim to assess the association between procedural time and outcomes in patients in unsuccessful mechanical thrombectomy (MT) for anterior circulation acute stroke.

Methods: We conducted a cohort study on prospectively collected data from patients with M1 and/or M2 segment of middle cerebral artery occlusion with a thrombolysis in cerebral infarction 0-1 at the end of procedure. Primary outcome was 90-day poor outcome.

Underlying systemic mastocytosis in patients with unexplained osteoporosis: score proposal.

Background: A score to predict the association between unexplained osteoporosis and an underlying systemic Mastocytosis (SM) is lacking.

Objective: This study aimed at identifying criteria able to predict the diagnosis of SM without skin involvement and provide an indication for bone marrow (BM) assessment.

Methods: We included 139 adult patients with unexplained osteoporosis and suspected SM.

A Macrocyclic Tweezers-Shaped Receptor for the Biomimetic Recognition of the Gal(α1-3)Gal Disaccharide of the α-Gal Antigen.

The Gal(α1-3)Gal is the terminal disaccharide unit of the α-Gal epitope [Gal(α1-3)Gal(β1-4)GlcNAc], an exogenous antigenic determinant with several clinical implications, found in all non-primate mammals and in several dangerous pathogens, including certain protozoa and mycobacteria. Its absence in humans makes the α-Gal epitope an interesting target for several infectious diseases. Here we present the development of a macrocyclic tweezers-shaped receptor, resulting from the combination of the structural features of two predecessors belonging to the family of diaminocarbazole receptors, which exhibits binding properties in the low millimolar range toward the Gal(α1-3)Gal disaccharide of the α-Gal antigen.

Direct Determination of Carrier Parameters in Indium Tin Oxide Nanocrystals.

We develop here a comprehensive experimental approach to independently determine charge carrier parameters, namely, carrier density and mass, in plasmonic indium tin oxide nanocrystals. Typically, in plasmonic nanocrystals, only the ratio between these two parameters is accessible through optical absorption experiments. The multitechnique methodology proposed here combines single particle and ensemble optical and magneto-optical spectroscopies, also using Sn solid-state nuclear magnetic resonance spectroscopy to probe the surface depletion layer.

Label-Free Detection of African Swine Fever and Classical Swine Fever in the Point-of-Care Setting Using Photonic Integrated Circuits Integrated in a Microfluidic Device.

Swine viral diseases have the capacity to cause significant losses and affect the sector's sustainability, a situation further exacerbated by the lack of antiviral drugs and the limited availability of effective vaccines. In this context, a novel point-of-care (POC) diagnostic device incorporating photonic integrated circuits (PICs), microfluidics and information, and communication technology into a single platform was developed for the field diagnosis of African swine fever (ASF) and classical swine fever (CSF). The device targets viral particles and has been validated using oral fluid and serum samples.

Finite Mixtures of Latent Trait Analyzers With Concomitant Variables for Bipartite Networks: An Analysis of COVID-19 Data.

Networks consist of interconnected units, known as nodes, and allow to formally describe interactions within a system. Specifically, bipartite networks depict relationships between two distinct sets of nodes, designated as sending and receiving nodes. An integral aspect of bipartite network analysis often involves identifying clusters of nodes with similar behaviors.

ANMCO/SIMEU consensus document on the use of reversal agents for antithrombotic therapies in patients with ongoing bleeding or at high risk of haemorrhagic events.

In recent decades, an incredible evolution in antithrombotic therapies used for treating patients with atherosclerosis, atrial fibrillation, and venous thromboembolism has been observed, leading to the availability of increasingly safe drugs. Nonetheless, bleeding complications remain a significant concern, with considerable health, social, and economic implications. To improve the acute management of patients experiencing or at risk for major bleeding events, specific reversal agents for antithrombotic drugs have been recently developed.