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.].

One-Pot Synthesis of Luminescent and Photothermal Carbon Boron-Nitride Quantum Dots Exhibiting Cell Damage Protective Effects.

Zero-dimensional boron nitride quantum dots (BNQDs) are arousing interest for their versatile optical, chemical, and biochemical properties. Introducing carbon contents in BNQDs nanostructures is a great challenge to modulate their physicochemical properties. Among the carbon moieties, phenolic groups have attracted attention for their biochemical properties and phenol-containing nanomaterials are showing great promise for biomedical applications. Herein, the first example of direct synthesis of water dispersible BNQDs exposing phenolic and carboxylic groups is presented. The carbon-BNQDs are prepared in a single-step by solvent-assisted reaction of urea with boronic reagents and are characterized by optical absorption, luminescence, Raman, Fourier transform infrared and NMR spectroscopy, X-ray photoelectron spectroscopy, dynamic light scattering, and atomic force microscopy. The carbon-BNQDs exhibit nanodimension, stability, high photothermal conversion efficiency, pH-responsive luminescence and Z-potential. The potential of the carbon-BNQDs to provide photothermal materials in solid by embedding in agarose substrate is successfully investigated. The carbon-BNQDs exhibit biocompatibility on colorectal adenocarcinoma cells (Caco-2) and protective effects from chemical and oxidative stress on Caco-2, osteosarcoma (MG-63), and microglial (HMC-3) cells. Amplicon mRNA-seq analyses for the expression of 56 genes involve in oxidative-stress and inflammation are performed to evaluate the molecular events responsible for the cell protective effects of the carbon-BNQDs.

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.

Red light-triggerable nanohybrids of graphene oxide, gold nanoparticles and thermo-responsive polymers for combined photothermia and drug release effects.

The development of multifunctional nanohybrid systems for combined photo-induced hyperthermia and drug release is a challenging topic in the research of advanced materials for application in the biomedical field. Here, we report the first example of a three-component red-light-responsive nanosystem consisting of graphene oxide, gold nanoparticles and poly-N-isopropylacrylamide (GO-Au-PNM). The GO-Au-PNM nanostructures were characterized by spectroscopic techniques and atomic force microscopy. They exhibited photothermal conversion effects at various wavelengths, lower critical solution temperature (LCST) behaviour, and curcumin (Curc) loading capacity. The formation of GO-Au-PNM/Curc adducts and photothermally controlled drug release, triggered by red-light excitation (680 nm), were demonstrated using spectroscopic techniques. Drug-polymer interaction and drug-release mechanism were well supported by modelling simulation calculations. The cellular uptake of GO-Au-PNM/Curc was imaged by confocal laser scanning microscopy. In vitro experiments revealed the excellent biocompatibility of the GO-Au-PNM that did not affect the viability of human cells.

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

In this paper, we employ density functional theory (DFT) simulations to predict the energy conversion efficiency of a novel class of organic dyes based on linear carbon chain (LCC) linkers for application in dye-sensitized solar cells (DSSCs). We investigate the role of the anchoring group, which serves as a bridge connecting the linker and the surface. Specifically, we compare the performance of cyanoacrylic acid, dyes PY-4N and PY-3N, with that of phosphonate derivatives, dyes PY-4NP and PY-3NP, wherein the carboxylic group of the cyanoacrylic moiety is replaced with phosphonic acid. The observed variations in the UV/VIS absorption spectra have a slight impact on the light harvesting efficiency (LHE). Based on the empirical parameters we have taken into account, the electron injection efficiency (Φinj) and electron collection efficiency (ηcoll) values do not impact the short-circuit current density (JSC) values of all the studied dyes. The open-circuit voltage (Voc) is theoretically predicted using the improved normal model (INM) method. Among the dyes, PY-4N and PY-3N demonstrate the highest Voc values. This can be attributed to a more favorable recombination rate value, which is related to the energy gap between the HOMO level of the dyes and the conduction band minimum (CBM) of the surface. Dyes PY-4N and PY-3N are predicted to demonstrate remarkably high photoelectric conversion efficiency (PCE) values of approximately 21.79% and 16.52%, respectively, and therefore, they are expected to be potential candidates as organic dyes for applications in DSSCs. It is worth noting that PY-4NP and PY-3NP exhibit strong adsorption energy on the surface and interesting PCE values of 11.66% and 8.29%, respectively. This opens up possibilities for their application in DSSCs either as standalone sensitizers or as co-sensitizers alongside metal-free organic dyes or organic-inorganic perovskite solar cells.

Inhibition and Heart Rate Variability in Experimentally Induced Pain.

Introduction: Pain is a complex experience that requires executive functions (EFs) to be processed. The autonomic outcome of the neural networks involved in the cognitive evaluation of pain is reflected by heart rate variability (HRV), an index of self-regulation abilities. Although some results suggest a relationship between HRV, EFs, and pain, studies focusing on this three-way relationship are still scarce. Objective: This study aims to investigate the relationship between pain, cognitive, and autonomic mechanisms, hypothesizing an association between resting HRV and both cognitive and motor inhibition as indices of executive functioning. This relationship was investigated after an experimental-induced pain. Methods: Seventy-six young adults were exposed to the Cold Pressure Arm Warp to induce experimental pain. HRV was collected, and cognitive tasks were administered to assess executive performance. Results: The results showed that (1) HRV indices significantly increased during pain stimulation, (2) cognitive inhibition was positively correlated with vagal indices and with pain parameters, (3) both inhibition tasks significantly predicted pain threshold while the performance on the Stroop Task predicted pain tolerance. Conclusion: Results suggest a three-way relationship. Further research would focus on the role of HRV and cognitive strategies in pain management in chronic pain conditions.

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.

I feel addicted to watching TV series: association between binge-watching and mental health.

Background: Binge-watching (BW) is the consecutive viewing of three or more episodes of the same series in one sitting. Although some negative effects on mental health were evidenced, the continuum of BW from leisure activity to problematic behavior is still unclear. This study aimed to analyze mental health (depression, trait anxiety, social anxiety, impulsivity, alexithymia) of people involved in different expressions of BW. Methods: A cross-sectional survey collected data from 482 respondents. According to a validated BW questionnaire, participants were divided into Problematic BW, Moderate BW, Non-BW, and No-viewer, and differences between groups were tested on psychological dimensions assessed via standardized questionnaires evaluating: trait and social anxiety, depression, impulsivity, and emotional dysregulation. Results: An association between problematic BW and worse mental health conditions was evidenced, and a positive effect of non-problematic BW was supported. A negative linear trend from the BW as a leisure activity to problematic BW was marked, indicating how a possible maladaptive behavior orientation of BW in specific mental health conditions could be figured out as a behavioral addiction.

To Binge Watch TV Series: How a Leisure Activity May Affect Sleep, Mood and Quality of Life.

Objective: New TV-watching patterns increased the practice of binge-watching (BW). Considering the adaptive-maladaptive continuum of BW, the relationship between BW and health outcomes is still unclear. This study aimed to analyze some features of BW related to quality of life, focusing on sleep quality. Methods: Four-hundred eighty-two young adults were classified into four groups according to their BW approach. Then, sleep quality, mood, and quality of life were assessed. Results: All the investigated variables were associated with problematic and moderate BW. No differences emerged between BW as a leisure activity and not watching TV series. Moreover, quality of life is directly affected by BW. Conclusion: Accordingly, BW should be considered a continuum of behavioral patterns from a leisure activity characterized by positive outcomes to a maladaptive behavior characterized by negative outcomes for sleep, mood, and quality of life.

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.

Bioinspired Nanoplatforms Based on Graphene Oxide and Neurotrophin-Mimicking Peptides.

Neurotrophins (NTs), which are crucial for the functioning of the nervous system, are also known to regulate vascularization. Graphene-based materials may drive neural growth and differentiation, and, thus, have great potential in regenerative medicine. In this work, we scrutinized the nano-biointerface between the cell membrane and hybrids made of neurotrophin-mimicking peptides and graphene oxide (GO) assemblies (pep-GO), to exploit their potential in theranostics (i.e., therapy and imaging/diagnostics) for targeting neurodegenerative diseases (ND) as well as angiogenesis. The pep-GO systems were assembled via spontaneous physisorption onto GO nanosheets of the peptide sequences BDNF(1-12), NT3(1-13), and NGF(1-14), mimicking the brain-derived neurotrophic factor (BDNF), the neurotrophin 3 (NT3), and the nerve growth factor (NGF), respectively. The interaction of pep-GO nanoplatforms at the biointerface with artificial cell membranes was scrutinized both in 3D and 2D by utilizing model phospholipids self-assembled as small unilamellar vesicles (SUVs) or planar-supported lipid bilayers (SLBs), respectively. The experimental studies were paralleled via molecular dynamics (MD) computational analyses. Proof-of-work in vitro cellular experiments with undifferentiated neuroblastoma (SH-SY5Y), neuron-like, differentiated neuroblastoma (dSH-SY5Y), and human umbilical vein endothelial cells (HUVECs) were carried out to shed light on the capability of the pep-GO nanoplatforms to stimulate the neurite outgrowth as well as tubulogenesis and cell migration.

A highly sensitive colorimetric approach based on tris (bipyridine) Ruthenium (II/III) mediator for the enzymatic detection of phenylalanine.

The accurate monitoring of phenylalanine concentration plays a prominent role in the treatment of phenylketonuria (PKU). In this study, we present an enzymatic assay based on Phenylalanine Dehydrogenase/NAD+ and tris (bipyridine) Ruthenium (II/III) as a colorimetric mediator for the detection of Phenylalanine concentration. The amount of amino acid was quantitatively recognized by optical absorption measurements at 452 nm through the conversion of Ru (byp)3 3+ to Ru (byp)3 2+, which is induced by the neoformed NADH. A detection limit of 0.33 µM, a limit of quantification of 1.01 µM, and a sensitivity of 36.6 a.u nM-1 were obtained. The proposed method was successfully tested using biological specimens from patients affected by hyperphenylalaninemia. The proposed enzymatic assay showed a high selectivity, making it a promising alternative for the development of versatile assays for the detection of phenylalanine in diluted serums.

Nano-Hybrid Ag@LCCs Systems with Potential Wound-Healing Properties.

The synthesis of contaminant-free silver@linear carbon chains (Ag@LCCs) nanohybrid systems, at different Ag/LCCs ratios, by pulsed laser ablation was studied. The ablation products were first characterized by several diagnostic techniques: conventional UV-Vis optical absorption and micro-Raman spectroscopies, as well as scanning electron microscopy, operating in transmission mode. The experimental evidence was confirmed by the theoretical simulations' data. Furthermore, to gain a deeper insight into the factors influencing metal@LCCs biological responses in relation to their physical properties, in this work, we investigated the bioproperties of the Ag@LCCs nanosystems towards a wound-healing activity. We found that Ag@LCC nanohybrids maintain good antibacterial properties and possess a better capability, in comparison with Ag NPs, of interacting with mammalian cells, allowing us to hypothesize that mainly the Ag@LCCs 3:1 might be suitable for topical application in wound healing, independent of (or in addition to) the antibacterial effect.

Is there a link between heart rate variability and cognitive decline? A cross-sectional study on patients with mild cognitive impairment and cognitively healthy controls.

BACKGROUND: Given that, up to date, there is no effective strategy to treat dementia, a timely start of interventions in a prodromal stage such as mild cognitive impairment (MCI) is considered an important option to lower the overall societal burden. Although autonomic functions have been related to cognitive performance, both aspects have rarely been studied simultaneously in MCI. OBJECTIVE: The aim of the present study was to investigate cardiac autonomic control in older adults with and without MCI. METHODS: Cardiac autonomic control was assessed by means of heart rate variability (HRV) at resting state and during cognitive tasks in 22 older adults with MCI and 29 healthy controls (HCs). Resting HRV measurement was performed for 5 minutes during a sitting position. Afterwards, participants performed three PC-based tasks to probe performance in executive functions and language abilities (i.e., Stroop, N-back, and a verbal fluency task). RESULTS: Participants with MCI showed a significant reduction of HRV in the frequency-domain (high frequency power) and nonlinear indices (SD2, D2, and DFA1) during resting state compared to HCs. Older individuals with MCI exhibited decreases in RMSSD and increases in DFA1 from resting state to Stroop and N-back tasks, reflecting strong vagal withdrawal, while this parameter remained stable in HCs. CONCLUSION: The results support the presence of autonomic dysfunction at the early stage of cognitive impairment. Heart rate variability could help in the prediction of cognitive decline as a noninvasive biomarker or as a tool to monitor the effectiveness of therapy and prevention of neurodegenerative diseases.

ANTECEDENTES: Como não existe até o momento uma estratégia eficaz para tratar a demência de comprometimento cognitivo leve (MCI, na sigla em inglês), as intervenções em um estágio prodrômico são consideradas uma opção. Embora as funções autonômicas tenham sido relacionadas ao desempenho cognitivo, ambos os aspectos raramente foram estudados simultaneamente no MCI. OBJETIVO: Investigar o controle autonômico cardíaco em idosos com e sem MCI. MéTODOS: O controle autonômico cardíaco foi avaliado por meio da variabilidade da frequência cardíaca (HRV, na sigla em inglês) em repouso e durante tarefas cognitivas, em 22 idosos com MCI e 29 controles saudáveis (HCs, na sigla em inglês). A medida da HRV de repouso foi realizada por 5 minutos na posição sentada. Os participantes realizaram três tarefas executadas em computador para testar o desempenho em funções executivas e habilidades de linguagem (o teste de cores e palavras - Stroop, Tarefa N-back auditiva e uma tarefa de fluência verbal). RESULTADOS: Em pacientes com MCI, observou-se uma redução significativa da HRV no domínio da frequência (potência de alta frequência) e índices não lineares (SD2, D2 e DFA1) durante o estado de repouso em comparação com os HCs. Indivíduos mais velhos com MCI exibiram diminuições em RMSSD e aumentos em DFA1 do estado de repouso para Stroop e tarefas N-back, refletindo forte recessão vagal, enquanto este parâmetro permaneceu estável em HC. CONCLUSãO: Observou-se disfunção autonômica na fase inicial da neurodegeneração. A HRV pode ajudar na previsão do declínio cognitivo, como um biomarcador não invasivo, ou como uma ferramenta para monitorar a eficácia da terapia e prevenção de doenças neurodegenerativas.

Poor Sleep Quality in Aging: The Association with Mental Health.

Sleep disturbances are common in the elderly. A primary sleep disorder can result from the physiological decline of aging; however, secondary sleep problems result from various causes involving physical and mental health. Since little is known about the relationships between sleep quality and mental health in aging, the present study aims to understand how different aspects generally associated with sleep (e.g., psychological and physiological factors, and sleep medication) may predict poor sleep quality in different stages of the lifespan. Therefore, we conducted several analyses (ANOVAs, Pearson correlations, and linear regressions) to test the hypotheses of the study. Accordingly, from a pool of 180 participants (elderly, middle-aged, and young adults), 143 individuals with poor sleep quality were selected. Different predictive patterns in the three groups emerged. Specifically, the use of sleep medication associated with worse sleep conditions is predicted by poor sleep quality in the elderly and by depression in young adults. In contrast, worsening sleep quality is predicted by depression in middle-aged adults. Previous studies focused on the transitions from good to poor sleep quality, while this is the first study to have examined the features of poor sleep quality in aging, highlighting different sleep patterns across the lifespan. This evidence should be considered from a preventive perspective.

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.

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

Spectroscopic, electronic and electron injection properties of a new class of linear carbon chain (LCC) based organic dyes have been investigated, by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT), for application in dye-sensitized solar cells (DSSCs). The photophysical properties of LCC-based dyes are tuned by changing the length of the linear carbon chain; UV/VIS absorption is red-shifted with increasing LCC length whereas oscillator strength and electron injection properties are reduced. Excellent nonlinear optical properties are predicted in particular for PY-N4 and PY-S4 dyes in the planar conformation. Results indicate that a LCC-bridge produces better results compared to benzene and thiophene bridges. Simulations of I--Dye@(TiO2)14 and Dye@(TiO2)14 anatase complexes indicate that designed dyes inject electrons efficiently into the TiO2 surface and can be regenerated by electron transfer from the electrolyte. Superior properties in terms of efficiency are shown by compounds with a pyrrole ring as the donor group and PY-3N is expected to be a promising candidate for applications, however all the investigated dyes could provide a good performance in solar energy conversion. Our study demonstrates that computational design can provide a significant contribution to experimental work; we expect this study will contribute to future developments to identify new and highly efficient sensitizers.

Green Light-Triggerable Chemo-Photothermal Activity of Cytarabine-Loaded Polymer Carbon Dots: Mechanism and Preliminary In Vitro Evaluation.

Carbon-based nanostructures are attracting a lot of attention because of their very low toxicity, excellent visible light-triggered optical and photothermal properties, and intriguing applications. Currently, the development of multifunctional carbon-based nanostructures for a synergistic chemo-photothermal approach is a challenging topic for the advancement of cancer treatment. Here, we report an unprecedented example of photoresponsive carbon-based polymer dots (CPDs-PNM) obtained by a one-pot thermal process from poly(N-isopropylacrylamide) (PNIPAM) without using organic solvent and additional reagents. The CPDs-PNM nanostructures were characterized by spectroscopic techniques, transmission electron microscopy, and atomic force microscopy. The CPDs-PNM exhibited high photothermal conversion efficiency, lower critical solution temperature (LCST) behavior, and good cytarabine (arabinosyl cytosine, AraC) loading capacity (62.3%). The formation of a CPDs-PNM/AraC adduct and photothermal-controlled drug release, triggered by green light excitation, were demonstrated by spectroscopic techniques, and the drug-polymer interaction and drug release mechanism were well supported by modeling simulation calculations. The cellular uptake of empty and AraC-loaded CPDs-PNM was imaged by confocal laser scanning microscopy. In vitro experiments evidenced that CPDs-PNM did not affect the viability of neuroblastoma cells, while the CPDs-PNM/AraC adduct under light irradiation exhibited significantly higher toxicity than AraC alone by a combined chemo-photothermal effect.

Personality and Behavioral Inhibition/Activation Systems in Behavioral Addiction: Analysis of Binge-Watching.

Binge-watching (BW) refers to a pattern of watching TV series characterized by the consecutive viewing of three or more episodes in one sitting. Although there is some evidence about its effects on mental health, little is known about predictive variables which may affect negative occurrences of BW, such as problematic and addictive behavior. This study aimed to assess the unique contribution of personality traits (i.e., neuroticism, extraversion, agreeableness, openness, and conscientiousness) to binge-watching, while also considering the role of two motivational systems: the behavioral inhibition system and the behavioral activation system. Cross-sectional data from 790 respondents were collected using standardized questionnaires evaluating: BW, personality traits, and the behavioral inhibition/activation system. The possible predictive roles of these variables were tested via hierarchical linear regression models. Our results underline a predictive high-risk role of neuroticism and the behavioral inhibition system and a protective role of conscientiousness in the continuum of BW from a leisure activity to a problematic one.