Novel antimalarial 3-substituted quinolones isosteres with improved pharmacokinetic properties.

Aryl quinolone derivatives can target the cytochrome bc complex of Plasmodium falciparum, exhibiting excellent in vitro and in vivo antimalarial activity. However, their clinical development has been hindered due to their poor aqueous solubility profiles. In this study, a series of bioisosteres containing saturated heterocycles fused to a 4-pyridone ring were designed to replace the inherently poorly soluble quinolone core in antimalarial quinolones with the aim to reduce π-π stacking interactions in the crystal packing solid state, and a synthetic route was developed to prepare these alternative core derivatives.

Platinum single atoms on titania aid dye photodegradation whereas platinum nanoparticles do not.

The photocatalytic degradation of unwanted organic species has been investigated for decades using modified and non-modified titania nanostructures. In the present study, we investigate the co-catalytic effect of single atoms (SAs) of Pt and Pt nanoparticles on titania substrates on the degradation of the two typical photodegradation model pollutants: Acid Orange 7 (AO7) and Rhodamine B (RhB). For this, we use highly defined sputter deposited anatase layers and load them with Pt SAs at different loading densities or alternatively with Pt nanoparticles.

A multi-omics approach to unravel the interaction between heat and drought stress in the holobiont.

The impact of combined heat and drought stress was investigated in and compared to individual stresses to reveal additive effects and interactions. A combination of plant metabolomics and root and rhizosphere bacterial metabarcoding were used to unravel effects at the plant holobiont level. Hierarchical cluster analysis of metabolomics signatures pointed out two main clusters, one including heat and combined heat and drought, and the second cluster that included the control and drought treatments.

Sustainable Formation of Gold Nanoparticle-Decorated Amyloid Fibrils for the Development of Functional Hybrid Materials.

Amyloid fibrils have recently emerged as promising building blocks for functional materials due to their exceptional physicochemical stability and adaptable properties. These protein-based structures can be functionalized to create hybrid materials with a diverse range of applications. Here we report a simple eco-friendly protocol for generating amyloid fibrils from hen egg white lysozyme decorated with gold nanoparticles that can self-assemble in a hydrogel.

Advances and applications of dynamic surface-enhanced Raman spectroscopy (SERS) for single molecule studies.

Dynamic surface-enhanced Raman spectroscopy (SERS) is nowadays one of the most interesting applications of SERS, in particular for single molecule studies. In fact, it enables the study of real-time processes at the molecular level. This review summarizes the latest developments in dynamic SERS techniques and their applications, focusing on new instrumentation, data analysis methods, temporal resolution and sensitivity improvements, and novel substrates.

Specificity and sensitivity of ALT-associated markers in cancer cells.

Some tumors employ a mechanism called alternative lengthening of telomeres (ALT) to counteract telomere shortening-induced replicative senescence. Several hallmarks are used to identify cell lines and tumors as ALT-positive. Here, we analyzed a panel of ALT-positive and -negative cancer cell lines to investigate the specificity and sensibility of ALT-associated markers.

Brain-like hardware, do we need it?

The brain's ability to perform efficient and fault-tolerant data processing is strongly related to its peculiar interconnected adaptive architecture, based on redundant neural circuits interacting at different scales. By emulating the brain's processing and learning mechanisms, computing technologies strive to achieve higher levels of energy efficiency and computational performance. Although efforts to address neuromorphic solutions through hardware based on top-down CMOS-based technologies have obtained interesting results in terms of energetic efficiency improvement, the replication of brain's self-assembled and redundant architectures is not considered in the roadmaps of data processing electronics.

Petrological controls on the engineering properties of carbonate aggregates through a machine learning approach.

Rock aggregates have been extensively exploited in the construction sector, and the associated engineering features play a critical role in their application. The main aim of this research is to assess the impact of petrographic characteristics on the engineering properties of carbonate rocks. A total of 45 carbonate rock samples from different geological formations within the Salt Range (Western Himalayan Ranges, Pakistan) were subjected to comprehensive petrographic analyses and standard aggregate quality control tests.

Estimation of Ligand Binding Free Energy Using Multi-eGO.

The computational study of ligand binding to a target protein provides mechanistic insight into the molecular determinants of this process and can improve the success rate of drug design. All-atom molecular dynamics (MD) simulations can be used to evaluate the binding free energy, typically by thermodynamic integration, and to probe binding mechanisms, including the description of protein conformational dynamics. The advantages of MD come at a high computational cost, which limits its use.

Polygenic Score: A Tool for Evaluating the Genetic Background of Sporadic Hidradenitis Suppurativa.

Sporadic Hidradenitis Suppurativa (spHS) is a multifactorial disease in which genetic predisposition is intertwined with environmental factors. Due to the still to date limited knowledge of spHS genetics, we calculated Polygenic scores (PGS) to study the genetic underpinnings that contribute to spHS within European demographic. 256 spHS patients and 1686 healthy controls were analyzed across 6 European clinical centers.

Confirmation of the unexpected occurrence of bitterness-inducing cucurbitacins in edible unripe melons by a two-step workflow based on liquid chromatography with combined UV and high-resolution MS detection.

Plant metabolites known as cucurbitacins are known to impart an unpleasant bitter taste to edible fruits and even lead to severe health complications after the ingestion of relatively high amounts. In this study, an analytical method based on reversed phase liquid chromatography with combined detection by UV spectroscopy and atmospheric pressure chemical ionization high-resolution single/tandem mass spectrometry was applied to confirm the occurrence of four cucurbitacins (B, D, and R, and 23,24-dihydro cucurbitacin B) previously inferred in unexpectedly bitter-tasting fruits of an Italian variety (Scopatizzo) of unripe melon (Cucumis melo L.), known for the sweetness of its fruits.

Quantum information reveals that orbital-wise correlation is essentially classical in natural orbitals.

The intersection of quantum chemistry and quantum computing has led to significant advancements in understanding the potential of using quantum devices for the efficient calculation of molecular energies. Simultaneously, this intersection enhances the comprehension of quantum chemical properties through the use of quantum computing and quantum information tools. This paper tackles a key question in this relationship: Is the nature of the orbital-wise electron correlations in wavefunctions of realistic prototypical cases classical or quantum? We address this question with a detailed investigation of molecular wavefunctions in terms of Shannon and von Neumann entropies, common tools of classical and quantum information theory.

Exploring the druggability of the UEV domain of human TSG101 in search for broad-spectrum antivirals.

The ubiquitin E2 variant domain of TSG101 (TSG101-UEV) plays a pivotal role in protein sorting and virus budding by recognizing PTAP motifs within ubiquitinated proteins. Disruption of TSG101-UEV/PTAP interactions has emerged as a promising strategy for the development of host-oriented broad-spectrum antivirals with low susceptibility to resistance. TSG101 is a challenging target characterized by an extended and flat binding interface, low affinity for PTAP ligands, and complex binding energetics.

Orbital and suborbital temperature variability in the central Mediterranean across the Pliocene/Pleistocene transition.

A high-resolution record of central Mediterranean Sea Surface Temperatures (SSTs) based on the alkenone UK'37 index and planktic δ18O values for the surface-dweller G. ruber has been reconstructed across the Pliocene/Pleistocene transition at Monte San Nicola (Sicily), reference area for the GSSP (Global Boundary Stratotype Section and Point) of the Gelasian Stage. Spectral analyses indicate that the SST record is predominantly paced by a cyclicity in the ~47 kyr time domain, consistent with the obliquity driven glacial-interglacial variability that is expected to dominate in the interval of relevance.

The Restoration of the Prearthritic Joint Line Does Not Guarantee the Natural Knee Kinematics: A Gait Analysis Evaluation Following Primary Total Knee Arthroplasty.

Background: Unrestricted kinematic alignment (uKA) in total knee arthroplasty (TKA) has the theoretical advantage of reproducing patients' constitutional alignment and restoring the pre-arthritic joint line position and obliquity. However, modifications of the original uKA technique have been proposed due to the potential risk of mechanical failure and instability. Given the significant variability in soft tissue behavior within the same bony morphology group, uKA pure knee resurfacing could be occasionally detrimental.

Untreated plant waste of the Mediterranean region as bioadsorbent of persistent organic pollutants.

The excessive and/or improper use of plant protection products (PPPs) can generate alarming levels of residues in the environment, compromising both soil fertility and food safety. Various organic wastes released in large amounts by agro-industrial activity are currently studied and applied as bioadsorbents for water and soil decontamination. This study explored the capacity of untreated orange peel, olive stones and pistachio shells to adsorb the PPPs oxyfluorfen (OXY), metribuzin (MET) and imidacloprid (IMI), and the xenoestrogen bisphenol A (BPA) from water.

Validation of selection signatures for coat color in the Podolica Italiana gray cattle breed.

Taurine and indicine gray cattle represent relevant livestock resources in many countries of the world. A gray coat color and pigmented skin, which are common in most of the gray cattle breeds, have been demonstrated to confer better adaptation to solar radiation and thermal stresses. In a previous study adopting the F-outlier approach with BayeScan v2.

Environmentally Sustainable Preparation of Oleuropein and Its Dialdehydic Derivatives in a Simple Pharmaceutical Formulation.

In this paper, Krapcho's one-step decarbomethoxylation of oleuropein in DES is reported. Oleuropein used as reagent was extracted with water from olive leaves, widely available and inexpensive waste from the olive oil production chain. The reaction has been carried out in a series of ChCl-based DES of increasing acidity, with or without the addition of an amount of water, under microwave and conventional heating.

[Subepicardial hematoma: a rare complication after percutaneous coronary intervention].

We report the case of a 78-year-old patient with acute ST-elevation myocardial infarction treated with primary percutaneous coronary intervention (PCI) of the right coronary artery, subsequently found to have a large subepicardial mass. The patient underwent a non-invasive multimodal diagnostic work-up including cardiac computed tomography and cardiac magnetic resonance imaging, which led to the diagnosis of subepicardial hematoma following coronary perforation during primary PCI. Due to clinical stability and absence of active bleeding sources, the patient was managed conservatively with gradual absorption of the mass and favorable prognostic outcome.

[An unusual tricuspid regurgitation].

Tricuspid regurgitation can be due to different causes and mechanisms. Among these, cardiac involvement in carcinoid disease is a rare cause of tricuspid valve disease with a peculiar echocardiographic aspect. We report the case of a 59-year-old woman, with no past medical history, who was recently found to have a heart murmur and signs of right heart failure.

[Multidisciplinary and multiprofessional care to multimorbid chronic patients with cardiovascular disease: the experience of the Azienda Sanitaria Universitaria Giuliano Isontina].

The world of chronic non-communicable diseases is progressively growing epidemiologically, requiring a significant commitment of resources, continuity of care, and strong integration between healthcare professionals and care settings. The National Recovery and Resilience Plan, in the Ministerial Decree 77 of 23/5/2022, identifies Community Homes as the privileged location for providing integrated, multidisciplinary and multiprofessional interventions, involving specialists and nursing clinics, general practitioners and district structures, utilizing all the necessary technological equipment, including digital platforms for telemedicine. In this context, cardiology is facing a complicated challenge: cardiologists must take care of patients with cardiovascular diseases who have also complex comorbidities and are required to extend their knowledge beyond the specific, sometimes super-specialistic, cardiovascular field, to avoid fragmentation, redundancy, and potential conflicts in the diagnostic-therapeutic care pathways.