Machine Learning Prediction of Small Molecule Accumulation in Enhanced with Descriptor Statistics.

Antibiotic resistance, particularly among Gram-negative bacteria, poses a significant healthcare challenge due to their ability to evade antibiotic action through various mechanisms. In this study, we explore the prediction of small molecule accumulation in Gram-negative bacteria by using machine learning techniques enhanced with statistical descriptors derived from molecular dynamics simulations. We begin by identifying a minimal set of molecular descriptors that maximize the model's predictive power while preserving human interpretability.

Evidence for enduring cardiac and multiorgan toxicity after repeated exposure to the synthetic cannabinoid JWH-018 in male rats.

The use of synthetic cannabinoid receptor agonists (SCRAs) represents a public health concern. Besides abuse liability and cognitive impairments, SCRAs consumption is associated with serious medical consequences in humans, including cardiotoxicity. The precise mechanisms underlying cardiac or other toxicities induced by SCRAs are not well understood.

Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates.

The abnormal deposition of protein in the brain is the central factor in neurodegenerative disorders (NDs). These detrimental aggregates, stemming from the misfolding and subsequent irregular aggregation of α-synuclein protein, are primarily accountable for conditions such as Parkinson's disease, Alzheimer's disease, and dementia. Two-photon-excited (TPE) probes are a promising tool for the early-stage diagnosis of these pathologies as they provide accurate spatial resolution, minimal intrusion, and the ability for prolonged observation.

3D-Printed MEMS in Italy.

MEMS devices are more and more commonly used as sensors, actuators, and microfluidic devices in different fields like electronics, opto-electronics, and biomedical engineering. Traditional fabrication technologies cannot meet the growing demand for device miniaturisation and fabrication time reduction, especially when customised devices are required. That is why additive manufacturing technologies are increasingly applied to MEMS.

An e-Health Psychoeducation Program for Managing the Mental Health of People with Bipolar Disorder during the COVID-19 Pandemic: A Randomized Controlled Study.

Social rhythm dysregulation has been identified as a determining factor in bipolar disorder (BD) relapses. It directly impacts individuals' quality of life (QoL). This study aims to present preliminary data on the efficacy of an e-health psychoeducational intervention for BD for improving clinical outcomes.

On the Construct of Subjective Risk Intelligence and Its Relationships with Personality, Emotional Intelligence and Coping Strategies: A Comparison between Adolescents and Adults.

The complexity of today's scenario has made it necessary to investigate the need for individuals to make choices that entail increasing exposure to risk and uncertainty. Among the individual resources that could help people to cope with situations of uncertainty, the new construct of subjective risk intelligence (SRI), known as a person's ability to effectively weigh the pros and cons of a decision in situations where not all the outcomes are foreseen, would seem to play a prominent role. Considering that personality and coping strategies have been shown to be significantly related in previous research, the present study investigates the relationships between subjective risk intelligence, emotional intelligence, personality traits and coping strategies in both adults and adolescents.

Nutrients removal in overloaded WWTP by intermittently aerated IFAS: Effects of biofilm carrier and intermittent aeration cycle.

Updating of the current Urban Waste Water Treatment Directive (91/271/EEC) will demand stricter regulations for nutrients removal. In this frame, wastewater treatment plants (WWTPs) of small-to-medium potential will face new challenges for achieving process intensification. Integrating intermittent aeration (IA) and integrated fixed-film activated sludge (IFAS) technologies could be a promising solution to meet such requirements.

Predicting binding events in very flexible, allosteric, multi-domain proteins.

Knowledge of the structures formed by proteins and small molecules is key to understand the molecular principles of chemotherapy and for designing new and more effective drugs. During the early stage of a drug discovery program, it is customary to predict ligand-protein complexes , particularly when screening large compound databases. While virtual screening based on molecular docking is widely used for this purpose, it generally fails in mimicking binding events associated with large conformational changes in the protein, particularly when the latter involve multiple domains.

Exploring Phenolic Compounds Extraction from Saffron () Floral By-Products Using Ultrasound-Assisted Extraction, Deep Eutectic Solvent Extraction, and Subcritical Water Extraction.

Saffron () floral by-products are a source of phenolic compounds that can be recovered and used in the nutraceutical, pharmaceutical, or cosmetic industries. This study aimed to evaluate the phenolic compounds' extraction using green extraction techniques (GETs) in saffron floral by-products and to explore the influence of selected extraction techniques on the phytochemical composition of the extracts. Specifically, ultrasound-assisted extraction (UAE), subcritical water extraction (SWE), and deep eutectic solvents extraction (DESE) were used.

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).

Correlations between Gustatory, Olfactory, Cognitive Function, and Age in Healthy Women.

Aging is a progressive physiological degeneration associated with a decline in chemosensory processes and cognitive abilities and a reduction in synaptic plasticity. The biological bases of ageing are still not completely understood, and many theories have been proposed. This study aimed to evaluate the occurrence of age-related changes affecting the chemosensory function (gustatory and olfactory) and general cognitive abilities and their potential associations in women.

Current Concerns about Microplastics and Nanoplastics: A Brief Overview.

The widespread and increasing use of plastic-based goods in the present-day world has been raising many concerns about the formation of microplastics, their release, their impacts on the environment and, ultimately, on living organisms. These concerns are even greater regarding nanoplastics, i.e.

pH-sensitive spontaneous decay of functionalized carbon dots in solutions.

Carbon quantum dots have become attractive in various applications, such as drug delivery, biological sensing, photocatalysis, and solar cells. Among these, pH sensing via luminescence lifetime measurements of surface-functionalized carbon dots is one application currently investigated for their long lifetime and autonomous operation. In this article, we explore the theoretical connection between excitation lifetimes and the pH value of the surrounding liquid via the protonation and deprotonation of functional groups.

Ethnopharmacology, ethnomedicine, and wildlife conservation.

Ethnopharmacological Relevance: There are longstanding traditions of animal-derived products being employed as medicines, and they continue to be important in many traditional cultural healthcare practices. However, the populations of numerous so-used animals are known to be threatened with extirpation by such practices. Ethnopharmacological studies documenting these animal-derived drugs are not only interesting from an anthropological standpoint, but they are also relevant from a wildlife conservation perspective - especially since ethnopharmacologists are intermediaries between indigenous and scientific communities, placing them at the forefront of being able to ethically access information to address these issues.

The human major sublingual gland and its neuropeptidergic and nitrergic innervations.

Background: What textbooks usually call the sublingual gland in humans is in reality a tissue mass of two types of salivary glands, the anteriorly located consisting of a cluster of minor sublingual glands and the posteriorly located major sublingual gland with its outlet via Bartholin's duct. Only recently, the adrenergic and cholinergic innervations of the major sublingual gland was reported, while information regarding the neuropeptidergic and nitrergic innervations is still lacking.

Methods: Bioptic and autoptic specimens of the human major sublingual gland were examined by means of immunohistochemistry for the presence of vasoactive intestinal peptide (VIP)-, neuropeptide Y (NPY)-, substance P (SP)-, calcitonin gene related-peptide (CGRP)-, and neuronal nitric oxide synthase (nNOS)-labeled neuronal structures.

Presynaptic nanoscale components of retrograde synaptic signaling.

While our understanding of the nanoscale architecture of anterograde synaptic transmission is rapidly expanding, the qualitative and quantitative molecular principles underlying distinct mechanisms of retrograde synaptic communication remain elusive. We show that a particular form of tonic cannabinoid signaling is essential for setting target cell-dependent synaptic variability. It does not require the activity of the two major endocannabinoid-producing enzymes.

Are we romanticizing traditional knowledge? A plea for more experimental studies in ethnobiology.

In answer to the debate question "Is ethnobiology romanticizing traditional practices, posing an urgent need for more experimental studies evaluating local knowledge systems?" I suggest to follow-up on field study results adopting an inclusive research agenda, and challenge descriptive data, theories, and hypotheses by means of experiments. Traditional and local knowledge are generally associated with positive societal values by ethnobiologists and, increasingly also by stakeholders. They are seen as a way for improving local livelihoods, biocultural diversity conservation and for promoting sustainable development.

New Thiazolidine-4-One Derivatives as SARS-CoV-2 Main Protease Inhibitors.

It has been more than four years since the first report of SARS-CoV-2, and humankind has experienced a pandemic with an unprecedented impact. Moreover, the new variants have made the situation even worse. Among viral enzymes, the SARS-CoV-2 main protease (M) has been deemed a promising drug target vs.

Exploring the Antiviral Potential of Esters of Cinnamic Acids with Quercetin.

Severe acute respiratory syndrome-related Coronavirus 2 (SARS-CoV-2) has infected more than 762 million people to date and has caused approximately 7 million deaths all around the world, involving more than 187 countries. Although currently available vaccines show high efficacy in preventing severe respiratory complications in infected patients, the high number of mutations in the S proteins of the current variants is responsible for the high level of immune evasion and transmissibility of the virus and the reduced effectiveness of acquired immunity. In this scenario, the development of safe and effective drugs of synthetic or natural origin to suppress viral replication and treat acute forms of COVID-19 remains a valid therapeutic challenge.

Molecular Mechanisms of Fetal and Neonatal Lupus: A Narrative Review of an Autoimmune Disease Transferal across the Placenta.

This study, conducted by searching keywords such as "maternal lupus", "neonatal lupus", and "congenital heart block" in databases including PubMed and Scopus, provides a detailed narrative review on fetal and neonatal lupus. Autoantibodies like anti-Ro/SSA and anti-La/SSB may cross the placenta and cause complications in neonates, such as congenital heart block (CHB). Management options involve hydroxychloroquine, which is able to counteract some of the adverse events, although the drug needs to be used carefully because of its impact on the QTc interval.

Exploring the Association between Cathepsin B and Parkinson's Disease.

Objective: The aim of this study is to investigate the association between Cathepsin B and Parkinson's Disease (PD), with a particular focus on determining the role of -acetylaspartate as a potential mediator.

Methods: We used summary-level data from Genome-Wide Association Studies (GWAS) for a two-sample Mendelian randomization (MR) analysis, exploring the association between Cathepsin B (3301 cases) and PD (4681 cases). A sequential two-step MR approach was applied (8148 cases) to study the role of -acetylaspartate.

Polyphosphoester-stabilized cubosomes encapsulating a Ru(II) complex for the photodynamic treatment of lung adenocarcinoma.

The clinical translation of photosensitizers based on ruthenium(II) polypyridyl complexes (RPCs) in photodynamic therapy of cancer faces several challenges. To address these limitations, we conducted an investigation to assess the potential of a cubosome formulation stabilized in water against coalescence utilizing a polyphosphoester analog of Pluronic F127 as a stabilizer and loaded with newly synthesized RPC-based photosensitizer [Ru(dppn)(bpy-morph)](PF) (bpy-morph = 2,2'-bipyridine-4,4'-diylbis(morpholinomethanone)), PS-Ru. The photophysical characterization of PS-Ru revealed its robust capacity to induce the formation of singlet oxygen (O).

Mixing energy drinks and alcohol during adolescence impairs brain function: A study of rat hippocampal plasticity.

In the last decades, the consumption of energy drinks has risen dramatically, especially among young people, adolescents and athletes, driven by the constant search for ergogenic effects, such as the increase in physical and cognitive performance. In parallel, mixed consumption of energy drinks and ethanol, under a binge drinking modality, under a binge drinking modality, has similarly grown among adolescents. However, little is known whether the combined consumption of these drinks, during adolescence, may have long-term effects on central function, raising the question of the risks of this habit on brain maturation.

Unveiling the Untapped Potential of Bertagnini's Salts in Microwave-Assisted Synthesis of Quinazolinones.

Microwave-assisted organic synthesis (MAOS) has emerged as a transformative technique in organic chemistry, significantly enhancing the speed, efficiency, and selectivity of chemical reactions. In our research, we have employed microwave irradiation to expedite the synthesis of quinazolinones, using water as an eco-friendly solvent and thereby adhering to the principles of green chemistry. Notably, the purification of the product was achieved without the need for column chromatography, thus streamlining the process.