GxxxG Motif Stabilize Ion-Channel like Pores through Cα-H···O Interaction in Aß (1-40).

Aß (1-40) can transfer from the aqueous phase to the bilayer and thus form stable ion-channel-like pores where the protein has alpha-helical conformation. The stability of the pores is due to the presence of the GXXXG motif. It has been reported that these ion-channel-like pores are stabilized by a Cα-H···O hydrogen bond that is established between a glycine of the GXXXG sequence of an alpha-helix and another amino acid of a vicinal alpha-helix. However, conflicting data are reported in the literature. Some authors have suggested that hydrogen bonding does not have a stabilizing function. Here we synthesized pentapeptides having a GXXXG motif to explore its role in pore stability. We used molecular dynamics simulations, quantum mechanics, and experimental biophysical techniques to determine whether hydrogen bonding was formed and had a stabilizing function in ion-channel-like structures. Starting from our previous molecular dynamics data, molecular quantum mechanics simulations, and ATR data showed that a stable ion-channel-like pore formed and a band centered at 2910 cm-1 was attributed to the interaction between Gly 7 of an alpha-helix and Asp 23 of a vicinal alpha-helix.

The Hybrid Nano-Biointerface between Proteins/Peptides and Two-Dimensional Nanomaterials.

In typical protein-nanoparticle surface interactions, the biomolecule surface binding and consequent conformational changes are intermingled with each other and are pivotal to the multiple functional properties of the resulting hybrid bioengineered nanomaterial. In this review, we focus on the peculiar properties of the layer formed when biomolecules, especially proteins and peptides, face two-dimensional (2D) nanomaterials, to provide an overview of the state-of-the-art knowledge and the current challenges concerning the biomolecule coronas and, in general, the 2D nano-biointerface established when peptides and proteins interact with the nanosheet surface. Specifically, this review includes both experimental and simulation studies, including some recent machine learning results of a wide range of nanomaterial and peptide/protein systems.

Different In Silico Approaches Using Heterocyclic Derivatives against the Binding between Different Lineages of SARS-CoV-2 and ACE2.

Over the last few years, the study of the SARS-CoV-2 spike protein and its mutations has become essential in understanding how it interacts with human host receptors. Since the crystallized structure of the spike protein bound to the angiotensin-converting enzyme 2 (ACE2) receptor was released (PDB code 6M0J), in silico studies have been performed to understand the interactions between these two proteins. Specifically, in this study, heterocyclic compounds with different chemical characteristics were examined to highlight the possibility of interaction with the spike protein and the disruption of the interaction between ACE2 and the spike protein. Our results showed that these compounds interacted with the spike protein and interposed in the interaction zone with ACE2. Although further studies are needed, this work points to these heterocyclic push-pull compounds as possible agents capable of interacting with the spike protein, with the potential for the inhibition of spike protein-ACE2 binding.

Assessing the three attentional networks in children from three to six years: A child-friendly version of the Attentional Network Test for Interaction.

Attention involves three functionally and neuroanatomically distinct neural networks: alerting, orienting, and executive control. This study aimed to analyze the development of attentional networks in children aged between 3 and 6 years using a child-friendly version of the Attentional Network Test for Interaction (ANTI), the ANTI-Birds. The sample included 88 children divided into four age groups: 3-year-old, 4-year-old, 5-year-old, 6-year-old children. The results of this study would seem to indicate that between 4 and 6 years, there are no significant changes in attentional networks. Instead, between 3 and 4 years of age, children significantly improve all their attentional skills.

Executive functions in the elderly with mild cognitive impairment: a systematic review on motor and cognitive inhibition, conflict control and cognitive flexibility.

Background: Mild Cognitive Impairment (MCI) is a syndrome characterised by mild cognitive decline, on one or more domains, but which does not compromise daily functions. Several studies have investigated the relationship between MCI and deficit in executive functions (EFs) but, unlike robust evidence in the mnestic domain, the nature of executive deficits in the MCI population remains uncertain.Objectives: This systematic review aims to evaluate EFs in patients with MCI, considering inhibition (motor and cognitive), conflict control and cognitive flexibility.Method: The databases used for the search were PUBMED, PsycINFO, PsycARTICLES and MEDLINE. Eligibility criteria: use of specific paradigms for EFs assessment ('Wisconsin Card Sorting Test', 'Stroop Task', 'Go/No-Go Task', 'Flanker Task'); age over 65, studies published in English. Exclusion criteria: presence of dementia; psychiatric disorders; stroke; cranial trauma; inclusion of participants with MCI in groups with healthy elderly or those with dementia.Results: Fifty-five studies were selected, namely: Stroop Task (N = 30), WCST (N = 14), Go/No-Go (N = 9), Flanker Task (N = 2). Results have shown in people with MCI deficits in all the EFs considered.Conclusions: The results of this review support the applicability of the four experimental tasks examined for the study of EFs in people with MCI. These paradigms are useful in research, diagnosis and therapeutic purposes, allowing obtaining an articulated EFs profile that can compromise the daily life in elderly. These EFs are not generally evaluated by standard assessment of MCI, but their evaluation can lead to a better knowledge of MCI and help in the diagnosis and treatment.

Emotion and overeating behavior: effects of alexithymia and emotional regulation on overweight and obesity.

PURPOSE: Obesity and overweight are significant risk factors for many serious diseases. Several studies have investigated the relationship between emotional regulation and overweight or obesity in people with eating disorders. Although a few studies have explored alexithymia in individuals with severe obesity without eating disorders, no attention has been paid to individuals with overweight and preclinical form of obesity. This study aims to assess whether overweight and obesity are related to emotional dysregulation and alexithymia. METHODS: The study involved 111 undergraduate students who had not been diagnosed with an eating disorder. The sample was divided into two groups according to their body mass index (BMI): normal weight (N = 55) and overweight (N = 56). All of them completed the Toronto Alexithymia Scale (TAS-20), the Emotional Regulation Questionnaire (ERQ), and the Eating Disorder Inventory-2 (EDI-2). RESULTS: Results showed higher levels of alexithymia, and specifically higher difficulty in identifying feelings and an externally oriented thought, in participants with overweight. Multiple correlation analysis highlighted the positive relations between some EDI-2 subscales and both alexithymia and emotional regulation scores. Linear regressions revealed a significant relationship between body BMI and both alexithymia and emotional regulation strategies. CONCLUSIONS: The condition of overweight/obesity seems to be associated with higher emotional dysregulation compared to normal weight condition. It is essential to study this relationship because it could represent a risk factor for the worsening of problems related to overeating and excessive body weight. These findings suggest that an integrated approach aimed at considering the promotion of emotional regulation could contribute to the effectiveness of a program designed to reduce overweight and obesity. LEVEL OF EVIDENCE: Level III: case-control analytic study.

Molecular dynamics study of coil-to-globule transition in a thermo-responsive oligomer bound to various surfaces: hydrophilic surfaces stabilize the coil form.

The structural and dynamical properties of 40-mer of thermo-responsive polymer PNIPAM covalently bound to different surfaces have been studied, at different temperatures, by means of molecular dynamics simulations. Evolution of the radius of gyration, Rg, of the polymer chain and radial distribution functions (RDFs) calculated for the carbon atoms of the PNIPAM backbone with water oxygens and for the hydrogen atom of the amide groups with water oxygens indicate that functionalized surfaces affect the coil-to-globule transition of PNIPAM, by means of electrostatic interactions, increasing the lower critical solution temperature (LCST) of the polymer. Such interactions, mainly represented by a H-bond, hinder the transition in the globular form while hydrophobic groups on the surface, such as -OCH3, contribute to the globular collapse. A significant alteration in the arrangement of water molecules around the polymer is testified by: (i) the absence of the second peak in the RDF between the C atoms of the PNIPAM backbone and the O atoms of water at the same temperature at which the radius of gyration decreases; (ii) the height of both the first and the second peak of the RDF between the H atom of the amide groups and water O atoms decreases when the temperature increases above the LCST. Finally, the H-bond autocorrelation function indicates that: (i) hydrogen bonds between the bound-to-surface PNIPAM acceptor groups (O[double bond, length as m-dash]C[double bond splayed right]) and the H atoms of water molecules are less persistent than H-bonds formed between the free PNIPAM acceptor groups and water; (ii) H-bonds between the PNIPAM acceptor groups and hydroxyl groups on the quartz surface are longer lived than those formed on graphene oxide.

Aggregates of Defined Stereochemical Scaffolds: A Study in Solution of a Zinc(II) Schiff Base Complex Derived from the Enantiopure trans-1,2-Cyclopentanediamine.

Molecular aggregation of bis(salicylaldiminato) ZnII Schiff base, ZnL, complexes is a topic of current interest. In this paper, we report a novel complex derived from the enantiopure trans-1,2-cyclopentanediamine, (R)-1, in order to probe the effect of the defined stereochemistry on its coordination geometry and aggregation properties, through detailed 1H NMR, DOSY NMR, UV/vis, and circular dichroism spectroscopic studies and accurate DFT calculations. This complex shows several peculiarities in solution, behaving very differently from ZnL complexes and more importantly from the related trans-1,2-diaminocyclohexane derivative. Unexpectedly, experimental data suggest the existence in DMSO of two species in equilibrium, the classical monomeric adduct and a dimer, indicating that the DMSO is not sufficiently strong Lewis basic to completely deaggregate the complex. Also, in chloroform an unusual behavior is observed with the existence of a single defined dimeric species characterized as a dinuclear double helicate Zn2L2 structure which does not deaggregate even with the addition of pyridine in large stoichiometric excess. The formation of mononuclear adducts occurs only when dissolving the complex in the stronger Lewis base pyridine. All these data indicate the helicate (R)-1-h complex has a higher thermodynamic stability than that of the cyclohexane analogue, leading to its unique aggregation properties.

MERITXELL: The Multifrequency Experimental Radiometer with Interference Tracking for Experiments over Land and Littoral-Instrument Description, Calibration and Performance.

MERITXELL is a ground-based multisensor instrument that includes a multiband dual-polarization radiometer, a GNSS reflectometer, and several optical sensors. Its main goals are twofold: to test data fusion techniques, and to develop Radio-Frequency Interference (RFI) detection, localization and mitigation techniques. The former is necessary to retrieve complementary data useful to develop geophysical models with improved accuracy, whereas the latter aims at solving one of the most important problems of microwave radiometry. This paper describes the hardware design, the instrument control architecture, the calibration of the radiometer, and several captures of RFI signals taken with MERITXELL in urban environment. The multiband radiometer has a dual linear polarization total-power radiometer topology, and it covers the L-, S-, C-, X-, K-, Ka-, and W-band. Its back-end stage is based on a spectrum analyzer structure which allows to perform real-time signal processing, while the rest of the sensors are controlled by a host computer where the off-line processing takes place. The calibration of the radiometer is performed using the hot-cold load procedure, together with the tipping curves technique in the case of the five upper frequency bands. Finally, some captures of RFI signals are shown for most of the radiometric bands under analysis, which evidence the problem of RFI in microwave radiometry, and the limitations they impose in external calibration.

Adsorption of NGF and BDNF derived peptides on gold surfaces.

This study tackles the interaction between gold surfaces and two peptide fragments named NGF(1-14) and BDNF(1-12), able to mimic the proliferative activity of the nerve growth factor (NGF) and the brain derived neurotrophic factor (BDNF), respectively. The physical adsorption processes on the solid surface from both single and binary peptide solutions, at physiological and acid pH, were investigated by QCM-D and CD experiments, as well as by molecular dynamics calculations. The relevant physicochemical properties at the hybrid bio-interface, including peptide-surface interaction, conformational changes, hydrodynamic thickness, viscoelastic parameters, and competitive vs. synergic behaviour of the two peptide fragments towards the surface, were scrutinized. Biological assays with neuronal cells pointed to the maintenance of the biological activity of NGF(1-14) and BDNF(1-12) peptide molecules within the adlayers on the gold surface.

Validation of the brief screening of Social Network Addiction Risk.

INTRODUCTION: This study aims to develop a valid and reliable tool to evaluate social network behavior in young adults. METHODS: To validate the Brief screening for Social Network Addiction Risk (BSNA), data from 776 Italian young adults (64.3 % of women) were collected. The suitability of the instrument was statistically assessed. Experts' opinions, item reliability, exploratory and confirmatory factor analyses, and convergent validity were adopted to validate the BSNA items. Internal consistency coefficients were also calculated. RESULTS: According to the statistical analyses, a 2-factor structure was confirmed. The two scales of BSNA assess behavior and motivation frame of social networks use. The second order model proved a global score of risk of social network addiction. Fit indices highlighted the high goodness of the model. Preliminary analyses of prevalence estimated that about 18 % of participants reported problematic Social Network use, which may overtime represent a marker of addictive behavior. CONCLUSION: The final version of the BSNA, with 11 items evaluated on a 5-point Likert- scale, is a short but valid tool for measuring the risk of social network addiction. It represents a promising screening tool aimed to not overpathologize a behavior, but to furnish adequate insight into this phenomenon.

Inhibition changes across the lifespan: experimental evidence from the Stroop task.

Individuals constantly exert inhibitory control over their thoughts and behaviors to plan actions that compete with habits and impulses. Cognitive inhibition enhances the selection of task-relevant stimuli and is closely related to neural changes that occur across the lifespan. Since few studies have focused on the entire lifespan, this study aimed to assess cognitive inhibition abilities in a sample of 425 healthy participants (age range: 7-88 years) using the Stroop task. The participants were grouped according to age into children, adolescents, young adults, adults, middle-aged adults, and older adults. A series of ANOVAs considered Group as the independent variable and Performance indices as the dependent variables. The children did not show an interference effect (Stroop effect), likely due to the lack of an automated reading process as a consequence of ongoing brain maturation. Adolescents and young adults performed significantly faster than older adults did. The results indicate that response speed reaches its peak during adolescence and young adulthood and then slightly decreases until older age. Nevertheless, when compared with the other groups, only older adults showed significant differences in the Stroop effect, suggesting that inhibitory abilities remain relatively consistent throughout adulthood but rapidly worsen in recent years due to the physiological decline in cognitive and brain functioning associated with aging.

Correction: Predicting the dye-sensitized solar cell performance of novel linear carbon chain-based dyes: insights from DFT simulations.

Correction for 'Predicting the dye-sensitized solar cell performance of novel linear carbon chain-based dyes: insights from DFT simulations' by Giuseppe Consiglio et al., Dalton Trans., 2023, 52, 15995-16004, https://doi.org/10.1039/D3DT01856C.

Correction: Computational study of linear carbon chain based organic dyes for dye sensitized solar cells.

[This corrects the article DOI: 10.1039/D2RA06767F.].

The Efficiency of Attentional Networks in Takostubo Syndrome: A Study With the Attentional Network Task for Interaction.

INTRODUCTION: The role of cardiovascular risk factors in the occurrence and progression of cognitive impairment is relevant in aging studies. In this condition, attention is one of the processes less studied, but preliminary evidence suggests an association between cardiometabolic alterations and attentional decline. Attention is not a unitary process but a set of independent systems (Alerting, Orienting, Executive), which can interact in certain conditions to ensure maximum behavioral efficiency. METHODS: We investigated attentive networks and their interactions in patients with Takostubo syndrome (TTS). In all, 20 participants with TTS and 20 individuals without cardiovascular pathologies performed an Attention-Network Task for Interaction, which assesses attentional networks and their interactions. RESULTS: Patients with TTS showed an atypical orienting effect when compared to the control group. Moreover, only the control group exhibited an interaction between orienting and alerting. CONCLUSION: These findings establish the relevance of brain-heart interaction in identifying attentional impairment as a prodrome of progressively severe cognitive impairment in TTS.

The role of nutraceuticals in the management of temporomandibular disorders.

OBJECTIVES: Temporomandibular disorders (TMDs) are usually treated with occlusal appliances and supportive treatments such as physical therapy and drugs. Supplements can be included among potential supportive therapies, with the aim of reducing the use of drugs. To evaluate the efficacy of nutraceuticals' short-term treatment in subjects with temporomandibular disorders. METHODS: The study started in January 2021 and ended in January 2022. Subjects with temporomandibular disorders and a verbal numeric scale >40 were recruited and randomly assigned to one of the following groups. If waiting to start a therapy, to the nutraceutical group or to the no treatment group, while if already undergoing splint therapy, to nutraceautical+splint group or to splint therapy group. Nutraceutical used was composed by Boswellia Serrata Casperome, Magnesium, Tryptophan and vitamins B2 and D with a posology of one tablet/day before sleep for 40 days. Presence of temporomandibular pain, headache, neck pain and sleep/emotional disorders were assessed at T0 and at T1, after 40 days. ANOVA was performed to compare treatments with nutraceuticals and their respective controls, as for the variables related to painful symptomatology. Chi- Squared was conducted to assess differences in sleep/emotional disorders between groups. The statistical significance was p<0.05. RESULTS: The groups using nutraceuticals showed statistically significant improvements over controls for most of the variables analyzed. CONCLUSIONS: The use of nutraceutical seems to be a valuable support for TMD therapy in the short term either alone or combined with occlusal splint therapy.

Optimizing photovoltaic performance of squaraine derivative dyes: a DFT study on different anchoring groups.

In this study, we designed squaraine-based dyes with a 2-amino pyrrole donor unit and acene groups like anthracene and pentacene. These dyes incorporate three different electron-withdrawing groups - cyanoacrylate (A1), phosphonate (A2) and boronic acid (A3) - as linkers to the TiO2 semiconductor. The spectroscopic, electronic and photochemical properties of these compounds were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) simulations. Compared to the squarylium dye, SQD, the UV-vis data indicate excellent absorption especially for pentacene-based dyes, which extended beyond 920 nm, enhancing the panchromatic effect. The calculated excited-state lifetimes of these dyes were notably longer than SQD, particularly for those containing pentacene and either A1 or A2 withdrawing groups, with lifetimes approximately four times longer. In contrast, boronic acid derivatives had shorter excited-state lifetimes, hindering charge transfer. Simulations suggest all sensitizers can inject electrons into TiO2 and be efficiently regenerated by electron transfer from the electrolyte. The best results were achieved with pentacene and A1 or A2 as linkers, notably A1 dyes achieve superior short circuit photocurrent, J sc, and power conversion efficiency, PCE, with over 50% improvement compared to SQD. Phosphonate derivatives exhibited the highest energy adsorption on TiO2 while still achieving significant open-circuit voltage, V oc, J sc, and PCE values. After surface adsorption, all dyes displayed efficient electron recovery, with HOMO levels significantly dropping below -4.8 eV. Our study demonstrates that computational design can significantly enhance experimental work, offering valuable insights to improve dye design and boost the performance of dye-sensitized solar cells.

The protective role of cognitive reserve: an empirical study in mild cognitive impairment.

BACKGROUND: Mild cognitive impairment (MCI) describes an aging profile characterized by a cognitive decline that is worse than expected in normal aging but less pervasive and critical than full-blown dementia. In the absence of an effective treatment strategy, it is important to identify factors that can protect against progression to dementia. In this field, it is hypothesized that one aspect that may be a protective factor against the neurotypical outcome of dementia is cognitive reserve (CR). Cognitive reserve is the ability to maintain cognitive functionality despite accumulating brain pathology. OBJECTIVES: The present study aimed to identify and analyze the differences in CR between healthy adults and patients with MCI. Specifically, it is hypothesized that (i) healthy older adult people have higher CR than older adult people diagnosed with MCI, and (II) CR could predict the classification of subjects into people with or without MCI. METHODS: Two hundred forty-three adults (mean age = 60.4, SD = 7.4) participated in the present study and were classified into three groups based on Petersen's MCI criteria: healthy controls (HC), amnestic MCI (aMCI), and non-amnestic MCI (naMCI). The Cognitive Reserve Index questionnaire (CRIq) was administered to assess the level of CR, FINDINGS: Results showed that HC had significantly higher CR scores than participants diagnosed with aMCI and naMCI. Moreover, a binomial logistic regression suggested that low CR was a significant risk factor for the MCI diagnosis. CONCLUSIONS: The clinical picture that emerged from the results showed that lower CR could be considered a characteristic of pathological aging, such as MCI.Public significance statement, Since the brain attempts to cope with life-related changes or pathologies, it is fundamental for both clinicians and researchers to investigate further the factors that contribute to brain resilience. As an indirect expression of brain reserve, cognitive reserve may be both a marker and a predictor of adaptive aging.

Insecticidal Activity of Allium sativum Essential Oil-Based Nanoemulsion against Spodoptera littoralis.

Spodoptera littoralis, commonly known as the Egyptian or African cotton leafworm, is a significant agricultural threat. It is widely distributed in Africa, Mediterranean Europe, and Middle Eastern countries. This polyphagous pest infests numerous crop plants across 44 families, including cotton, soybeans, alfalfa, sweet potato, pepper, eggplant, tomato, maize, lettuce, strawberry, wheat, and hibiscus. The damage caused by S. littoralis on different plant organs, such as young leaves, shoots, stalks, bolls, buds, and fruits, often determines substantial product losses. Current control strategies predominantly rely on synthetic insecticides, which, despite their efficacy, have notable drawbacks, including insecticide resistance, environmental contamination, consumer concerns, and adverse effects on non-target organisms and beneficial insects. In response to these challenges, in this study, we developed and evaluated a garlic EO-based nanoemulsion with a high EO concentration (15%) and low surfactant content to mitigate the possible negative impact on plants and to enhance efficacy against S. littoralis larvae. Laboratory bioassays demonstrated promising larvicidal activity and reduced larval feeding, although some phytotoxicity symptoms were observed. This study underscores the potential of botanical insecticides as sustainable alternatives to synthetic chemicals, emphasizing the importance of balancing efficacy with environmental and ecological considerations in pest management strategies.

The "Wear and Tear" of the Organism in Temporomandibular Disorders: A Pilot Study Investigating the Effects of Allostatic Load on Heart Rate Variability and Inhibitory Control.

Temporomandibular disorders (TMDs) are the most common cause of non-dental chronic pain in the orofacial region and can chronically increase the activity of the allostatic systems. The allostatic overload related to these conditions causes an autonomic dysregulation, reflected by a reduction in heart rate variability (HRV). Nevertheless, chronic pain in these patients could cause more severe health consequences, such as those related to cognitive functioning. Deficits in executive control have been associated with allostatic overload and could negatively affect pain management strategies. This study aimed to investigate the effects of chronic pain on HRV and both motor and cognitive inhibition (assessed with the Go/No-Go and Stroop tasks, respectively) in a sample of 14 patients with TMD and 15 healthy controls. Consistent with our hypothesis and the previous literature, the group with TMD had a lower resting HRV, but no differences were found between the groups in inhibition. Furthermore, the results showed that the effects of HRV on cognitive inhibition can be mediated by pain intensity. Finally, a correlation between age and HRV emerged in patients with TMD but not in healthy controls.