Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds.

It is well known that Hirshfeld surfaces provide an easy and straightforward way of analysing intermolecular interactions in the crystal environment. The use of atomic Hirshfeld surfaces has also demonstrated that such surfaces carry information related to chemical bonds which allow a deeper evaluation of the structures. Here we briefly summarize the approach of atomic Hirshfeld surfaces while further evaluating the kind of information that can be retrieved from them. We show that the analysis of the metal-centre Hirshfeld surfaces from structures refined via Hirshfeld Atom Refinement (HAR) allow accurate evaluation of contacts of type M...H, and that such contacts can be related to the overall shape of the surfaces. The compounds analysed were tetraaquabis(3-carboxypropionato)metal(II), [M(C4H3O4)2(H2O)4], for metal(II)/M = manganese/Mn, cobalt/Co, nickel/Ni and zinc/Zn. We also evaluate the sensitivity of the surfaces by an investigation of seemingly flat surfaces through analysis of the curvature functions in the direction of C-C bonds. The obtained values not only demonstrate variations in curvature but also show a correlation with the hybridization of the C atoms involved in the bond.

A New Ciprofibrate Calcium Salt with Improved Solubility and Intrinsic Dissolution Rate.

Ciprofibrate (CIP) is an active pharmaceutical ingredient (API) classified as class II on the basis of biopharmaceutical classification system (BCS), what indicates that it has low solubility in aqueous solvents. The use of API salts has attracted attention due to their improvements in solubility, tolerability, higher rate and extent of absorption, and faster onset of the therapeutic effect. In this work, a new crystalline CIP monohydrated calcium salt (Ca(CIP)2.H2O) was successfully obtained and its crystal structure determined by single crystal X-ray diffraction analysis (SCXRD). Additionally, Ca(CIP)2.H2O was widely characterized by powder X-ray diffraction (PXRD), Fourier-transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and submitted to solubility, intrinsic dissolution and accelerated stability studies. Ca(CIP)2.H2O exhibited higher solubility and dissolution rate than CIP-free form and was stable up to 6 months at 40 °C (75 %RH). Therefore, Ca(CIP)2.H2O may be a viable alternative for use in solid dosage forms.

Teleassessment using five times sit-to-stand test in older adults with and without Parkinson's disease: Guidelines and barriers.

BACKGROUND AND PURPOSE: Assessing lower limb strength, balance, and fall risk are crucial components of rehabilitation, especially for the older adult population. With the growing interest in telehealth, teleassessment has been investigated as an alternative when in-person assessments are not possible. The Five Times Sit-to-Stand test (5TSTS) provides a quick measure of balance during chair transfers, muscle power, endurance, and the hability to change and maintain body position, and is highly recommended by guidelines. However, the literature is unclear about the viability and safety of teleassessment using the 5TSTS in older adults with and without Parkinson's disease (PD). This study aimed to evaluate the reliability of teleassessment using the 5TSTS and to determine its feasibility and safety for older adults with and without PD. METHODS: This cross-sectional study included older adults with and without PD who were evaluated remotely through a videoconference platform. To ensure effective and comprehensive instructions for the test, we developed a guideline called OMPEPE (an acronym for: Objective; Materials; Position-Start; Execution; Position-End; Environment). We assessed the 5TSTS intra- and inter-rater reliability by comparing scores obtained from the same examiner and from different examiners, respectively. Participants and examiners completed online surveys to provide information about feasibility and safety. RESULTS: Twelve older adults with PD and 17 older adults without PD were included in this study (mean ages 69.0 and 67.6 years, respectively). Based on the participants' perspectives and the absence of adverse effects, teleassessment using the 5TSTS is feasible and safe for older adults with and without PD. Excellent intra- and inter-rater reliability (intraclass correlation coefficient >0.90) was found for all measurements of the 5TSTS. DISCUSSION: This study demonstrated the feasibility, safety, and reliability of teleassessment using the 5TSTS. The guidelines developed may help health professionals minimize barriers and safely conduct an online assessment that includes a physical test such as the 5TSTS in older adults with or without PD. In addition to addressing technological barriers, the OMPEPE guideline might ensure the optimal execution of evaluations. CONCLUSION: Teleassessment using the 5TSTS for older adults with and without PD is feasible and safe. Both synchronous (i.e., live) and asynchronous (i.e., recorded) online 5TSTS tests demonstrate excellent intra- and inter-rate reliability.

Peruvian fava beans for health and food innovation: physicochemical, morphological, nutritional, and techno-functional characterization.

Peruvian fava beans (PFB) are used in traditional cuisine as a nutrient-rich, flavorful, and textural ingredient; however, little is known about their industrial properties. This study evaluated the physicochemical, nutritional, and techno-functional characteristics of PFB varieties: Verde, Quelcao, and Peruanita. PFB exhibited distinct physical characteristics, quality parameters, and morphology. The color patterns of the seed coat and the hardness were the main parameters for distinguishing them. Nutritionally, all three samples exhibited high protein (23.88-24.88 g/100 g), with high proportion of essential amino acids, high dietary fiber (21.74-25.28 g/100 g), and mineral content. They also contain polyphenols (0.79-1.25 mg GAE/g) and flavonoids (0.91-1.06 mg CE/g) with antioxidant potential (16.60-21.01 and 4.68-5.17 µmol TE/g for ABTS and DPPH assays, respectively). Through XRD measurements, the semi-crystalline nature of samples was identified, belonging to the C-type crystalline form. Regarding techno-functionality, PFB flours displayed great foaming capacity, with Verde variety being the most stable. Emulsifying capacity was similar among samples, although Peruanita was more stable during heating. Upon heating with water, PFB flours reached peak viscosities between 175 and 272 cP, and final viscosities between 242 and 384 cP. Quelcao and Verde formed firmer gels after refrigeration. Based on these results, PFB would be useful to developing innovative, nutritious, and healthy products that meet market needs.

Neurovascular coupling, functional connectivity, and cerebrovascular endothelial extracellular vesicles as biomarkers of mild cognitive impairment.

INTRODUCTION: Mild cognitive impairment (MCI) is a prodromal stage of dementia. Understanding the mechanistic changes from healthy aging to MCI is critical for comprehending disease progression and enabling preventative intervention. METHODS: Patients with MCI and age-matched controls (CN) were administered cognitive tasks during functional near-infrared spectroscopy (fNIRS) recording, and changes in plasma levels of extracellular vesicles (EVs) were assessed using small-particle flow cytometry. RESULTS: Neurovascular coupling (NVC) and functional connectivity (FC) were decreased in MCI compared to CN, prominently in the left-dorsolateral prefrontal cortex (LDLPFC). We observed an increased ratio of cerebrovascular endothelial EVs (CEEVs) to total endothelial EVs in patients with MCI compared to CN, correlating with structural MRI small vessel ischemic damage in MCI. LDLPFC NVC, CEEV ratio, and LDLPFC FC had the highest feature importance in the random Forest group classification. DISCUSSION: NVC, CEEVs, and FC predict MCI diagnosis, indicating their potential as markers for MCI cerebrovascular pathology. HIGHLIGHTS: Neurovascular coupling (NVC) is impaired in mild cognitive impairment (MCI). Functional connectivity (FC) compensation mechanism is lost in MCI. Cerebrovascular endothelial extracellular vesicles (CEEVs) are increased in MCI. CEEV load strongly associates with cerebral small vessel ischemic lesions in MCI. NVC, CEEVs, and FC predict MCI diagnosis over demographic and comorbidity factors.

Nutritional and techno-functional properties of the brown seaweed Sargassum filipendula.

With the increasing need to promote healthy and sustainable diets, seaweeds emerge as an environmentally friendly food source, offering a promising alternative for food production. The aim of this study was to characterize the brown seaweed Sargassum filipendula from the coast of São Paulo, Brazil, regarding its nutritional and techno-functional properties using two dehydration methods, oven drying and lyophilized. A commercial dried sample was used as a control. Analyses of proximate composition, mineral determination, amino acid determination, antioxidant capacity, pH, color, scanning electron microscopy, X-ray diffraction, thermal properties, Fourier-transform infrared spectroscopy, and techno-functional properties were performed. Seaweed flours showed significant differences in physicochemical composition, with dietary fiber content of seaweed flours exceeding 70 %. Glutamic and aspartic acids were the most abundant amino acids, with contents of 88.56 and 56.88 mg/g of protein in Sargassum oven drying. Both for antioxidant potential and bioactive compounds, Sargassum lyophilized flours showed the highest levels of compounds. Sargassum lyophilized exhibited lighter color compared to Sargassum oven drying and Sargassum commercial. Emulsion formation, foam formation capacity and stability were higher in Sargassum lyophilized, as well as water and oil absorption. The results suggest that seaweeds can be used to formulate a wide variety of food products, such as sausages, bread, cakes, soups, and sauces.

Prognostic value of preoperative mechanical hyperalgesia and neuropathic pain qualities for postoperative pain after total knee replacement.

BACKGROUND: Total knee replacement (TKR) is the gold standard treatment for end-stage chronic osteoarthritis pain, yet many patients report chronic postoperative pain after TKR. The search for preoperative predictors for chronic postoperative pain following TKR has been studied with inconsistent findings. METHODS: This study investigates the predictive value of quantitative sensory testing (QST) and PainDETECT for postoperative pain 3, 6 and 12 months post-TKR. We assessed preoperative and postoperative (3 and 6 months) QST measures in 77 patients with knee OA (KOA) and 41 healthy controls, along with neuropathic pain scores in patients (PainDETECT). QST parameters included pressure pain pressure threshold (PPT), pain tolerance threshold (PTT), conditioned pain modulation (CPM) and temporal summation (TS) using cuff algometry, alongside mechanical hyperalgesia and temporal summation to repeated pinprick stimulation. RESULTS: Compared to healthy controls, KOA patients at baseline demonstrated hyperalgesia to pinprick stimulation at the medial knee undergoing TKR, and cuff pressure at the calf. Lower cuff algometry PTT and mechanical pinprick hyperalgesia were associated with preoperative KOA pain intensity. Moreover, preoperative pinprick pain hyperalgesia explained 25% of variance in pain intensity 12 months post-TKR and preoperative neuropathic pain scores also captured 30% and 20% of the variance in postoperative pain at 6 and 12 months respectively. A decrease in mechanical pinprick hyperalgesia from before surgery to 3 months after TKR was associated with lower postoperative pain at the 12 months post-TKR follow-up. CONCLUSION: Our findings suggest that preoperative pinprick hyperalgesia and neuropathic-like pain symptoms show predictive value for the development of chronic post-TKR pain. SIGNIFICANCE STATEMENT: This study's findings hold significant implications for chronic pain management in knee osteoarthritis patients, particularly those undergoing total knee replacement surgery (TKR). Mechanical hyperalgesia and neuropathic pain-like characteristics predict postoperative pain 1 year after TKR, emphasizing the importance of understanding pain phenotypes in OA for selecting appropriate pain management strategies. The normalization of hyperalgesia after surgery correlates with better long-term outcomes, further highlighting the therapeutic potential of addressing abnormal pain processing mechanisms pre- and post-TKR.

The impact of yeast-encapsulated orange oil in Aedes aegypti oviposition.

The yeast-encapsulated orange oil (YEOO) is a novel larvicide under development against vector mosquitoes. Despite its efficiency against Aedes aegypti (L.) in small scale experiments, its applicability in vector control can be influenced by other effects on mosquito behaviour or physiology. For this reason, the impact of YEOO particles in mosquito oviposition was evaluated in laboratory and semi-field conditions. Oviposition assays with one gravid Aedes aegypti female were carried under laboratory and semi-field conditions with natural light and temperature fluctuation. For all ovitraps, the number of eggs was manually counted in the wooden paddle and in the solution of each ovitrap. The proportion of eggs between substrates (wooden paddle and solution) varied between conditions, with females in laboratory presenting a lower preference to lay eggs in paddles when compared with studies in semi-field. This behaviour shifts in laboratory can create challenges to extrapolate results from laboratory to the field. Here, studies in both conditions indicate a similar impact of YEOO particles in Aedes aegypti oviposition. The potential treatment concentration of YEOO particles presents a strong repellent/deterrent effect (-0.559 > OAI > -0.760) within the initial 72h of application when compared with water, and weak repellent/deterrent signal (OAI = -0.220) when compared against inactivated yeast. Control ovitraps with water were more positive for egg presence than treated ovitraps, while ovitraps with YEOO particles and inactivated yeast present similar number of positive ovitraps. It is possible that the repellent/deterrent action is partially driven by the delivery system, since most times Citrus sinensis EO oviposition repellent/deterrent signal is weak, and it seem influenced by solvent/delivery used. However, it is unclear how the yeast wall that protect/surrounds the orange oil will negatively affect oviposition since live yeast are normally consider an attractant for mosquito oviposition.

The joint action of yeast eisosomes and membraneless organelles in response to ethanol stress.

Elevated ethanol concentrations in yeast affect the plasma membrane. The plasma membrane in yeast has many lipid-protein complexes, such as Pma1 (MCP), Can1 (MCC), and the eisosome complex. We investigated the response of eisosomes, MCPs, and membraneless structures to ethanol stress. We found a correlation between ethanol stress and proton flux with quick acidification of the medium. Moreover, ethanol stress influences the symporter expression in stressed cells. We also suggest that acute stress from ethanol leads to increases in eisosome size and SG number: we hypothesized that eisosomes may protect APC symporters and accumulate an mRNA decay protein in ethanol-stressed cells. Our findings suggest that the joint action of these factors may provide a protective effect on cells under ethanol stress.

Virus adsorbent systems based on Amazon holocellulose and nanomaterials.

The environment preservation has been an important motivation to find alternative, functional, and biodegradable materials to replace polluting petrochemicals. The production of nonbiodegradable face masks increased the concentration of microplastics in the environment, highlighting the need for sustainable alternatives, such as the use of local by-products to create efficient and eco-friendly filtering materials. Furthermore, the use of smart materials can reduce the risk of contagion and virus transmission, especially in the face of possible mutations. The development of novel materials is necessary to ensure less risk of contagion and virus transmission, as well as to preserve the environment. Taking these factors into account, 16 systems were developed with different combinations of precursor materials (holocellulose, polyaniline [ES-PANI], graphene oxide [GO], silver nanoparticles [AgNPs], and activated carbon [AC]). Adsorption tests of the spike protein showed that the systems containing GO and AC were the most efficient in the adsorption process. Similarly, plate tests conducted using the VSV-IN strain cultured in HepG2 cells showed that the system containing all phases showed the greatest reduction in viral titer method. In agreement, the biocompatibility tests showed that the compounds extracted from the systems showed low cytotoxicity or no significant cytotoxic effect in human fibroblasts. As a result, the adsorption tests of the spike protein, viral titration, and biocompatibility tests showed that systems labeled as I and J were the most efficient. In this context, the present research has significantly contributed to the technological development of antiviral systems, with improved properties and increased adsorption efficiency, reducing the viral titer and contributing efficiently to public health. In this way, these alternative materials could be employed in sensors and devices for filtering and sanitization, thus assisting in mitigating the transmission of viruses and bacteria. RESEARCH HIGHLIGHTS: Sixteen virus adsorbent systems were developed with different combinations of precursor materials (holocellulose, polyaniline (ES-PANI), graphene oxide (GO), silver nanoparticles (AgNPs), and activated carbon (AC)). The system that included all of the nanocomposites holocellulose, PANI, GO, AgNPs, and AC showed the greatest reduction in viral titration. The biocompatibility tests revealed that all systems caused only mild or moderate cytotoxicity toward human fibroblasts.

Neurovascular coupling impairment as a mechanism for cognitive deficits in COVID-19.

Components that comprise our brain parenchymal and cerebrovascular structures provide a homeostatic environment for proper neuronal function to ensure normal cognition. Cerebral insults (e.g. ischaemia, microbleeds and infection) alter cellular structures and physiologic processes within the neurovascular unit and contribute to cognitive dysfunction. COVID-19 has posed significant complications during acute and convalescent stages in multiple organ systems, including the brain. Cognitive impairment is a prevalent complication in COVID-19 patients, irrespective of severity of acute SARS-CoV-2 infection. Moreover, overwhelming evidence from in vitro, preclinical and clinical studies has reported SARS-CoV-2-induced pathologies in components of the neurovascular unit that are associated with cognitive impairment. Neurovascular unit disruption alters the neurovascular coupling response, a critical mechanism that regulates cerebromicrovascular blood flow to meet the energetic demands of locally active neurons. Normal cognitive processing is achieved through the neurovascular coupling response and involves the coordinated action of brain parenchymal cells (i.e. neurons and glia) and cerebrovascular cell types (i.e. endothelia, smooth muscle cells and pericytes). However, current work on COVID-19-induced cognitive impairment has yet to investigate disruption of neurovascular coupling as a causal factor. Hence, in this review, we aim to describe SARS-CoV-2's effects on the neurovascular unit and how they can impact neurovascular coupling and contribute to cognitive decline in acute and convalescent stages of the disease. Additionally, we explore potential therapeutic interventions to mitigate COVID-19-induced cognitive impairment. Given the great impact of cognitive impairment associated with COVID-19 on both individuals and public health, the necessity for a coordinated effort from fundamental scientific research to clinical application becomes imperative. This integrated endeavour is crucial for mitigating the cognitive deficits induced by COVID-19 and its subsequent burden in this especially vulnerable population.

Experimental characterization of quasiperiodic route to chaos in a VECSEL with SESAM.

We analyze the temporal dynamics of an optically-pumped quantum well vertical external-cavity surface-emitting laser (VECSEL) with a Semiconductor Saturable Absorber Mirror (SESAM) using the time series obtained when varying the pump power. We unveil the quasiperiodic route to chaos in the system by characterizing the Fourier spectra, the attractors in phase space, and the Lyapunov exponents for each temporal behavior observed: periodicity, quasiperiodicity, and chaos. Thus, we provide a complete description of this experimental observation of the route to chaos in a VECSEL-SESAM system.

Mechanical hyperalgesia and neuropathic pain qualities impart risk for chronic postoperative pain after total knee replacement.

Total knee replacement (TKR) is the gold-standard treatment for end-stage chronic osteoarthritis pain, yet many patients report chronic postoperative pain after TKR. The search for preoperative predictors for chronic postoperative pain following TKR has been studied with inconsistent findings. This study investigates the predictive value of quantitative sensory testing (QST) and PainDETECT for postoperative pain 3, 6, and 12 months post-TKR. We assessed baseline and postoperative (3- and 6-months) QST measures in 77 patients with knee OA (KOA) and 41 healthy controls, along with neuropathic pain scores in patients (PainDETECT). QST parameters included pressure pain pressure threshold (PPT), pain tolerance threshold (PTT), conditioned pain modulation (CPM), and temporal summation (TS) using cuff algometry, alongside mechanical hyperalgesia, and mechanical temporal summation to repeated pinprick stimulation. Compared to healthy controls, KOA patients at baseline demonstrated hyperalgesia to pinprick stimulation at the medial OA-affected knee and cuff pressure on the ipsilateral calf. Lower cuff algometry PTT and mechanical pinprick hyperalgesia were associated with baseline KOA pain intensity. Moreover, baseline pinprick pain hyperalgesia explained 25% of variance in pain intensity 12 months post-TKR and preoperative neuropathic pain scores also captured 30% and 20% of the variance in postoperative pain at 6- and 12-months, respectively. A decrease in mechanical pinprick hyperalgesia from before surgery to 3 months after TKR was associated with lower postoperative pain at the 12 months post-TKR follow-up, and vice-versa. Our findings suggest that preoperative pinprick hyperalgesia and PainDETECT neuropathic-like pain symptoms show predictive value for the development of chronic post-TKR pain.

Impaired Neurovascular Coupling and Increased Functional Connectivity in the Frontal Cortex Predict Age-Related Cognitive Dysfunction.

Impaired cerebrovascular function contributes to the genesis of age-related cognitive decline. In this study, the hypothesis is tested that impairments in neurovascular coupling (NVC) responses and brain network function predict cognitive dysfunction in older adults. Cerebromicrovascular and working memory function of healthy young (n = 21, 33.2±7.0 years) and aged (n = 30, 75.9±6.9 years) participants are assessed. To determine NVC responses and functional connectivity (FC) during a working memory (n-back) paradigm, oxy- and deoxyhemoglobin concentration changes from the frontal cortex using functional near-infrared spectroscopy are recorded. NVC responses are significantly impaired during the 2-back task in aged participants, while the frontal networks are characterized by higher local and global connection strength, and dynamic FC (p < 0.05). Both impaired NVC and increased FC correlate with age-related decline in accuracy during the 2-back task. These findings suggest that task-related brain states in older adults require stronger functional connections to compensate for the attenuated NVC responses associated with working memory load.

Extracellular Vesicles from Immune Cells: A Biomedical Perspective.

Research on the role of extracellular vesicles (sEV) in physiology has demonstrated their undoubted importance in processes such as the transportation of molecules with significance for cell metabolism, cell communication, and the regulation of mechanisms such as cell differentiation, inflammation, and immunity. Although the role of EVs in the immune response is actively investigated, there is little literature revising, in a comprehensive manner, the role of small EVs produced by immune cells. Here, we present a review of studies reporting the release of sEV by different types of leukocytes and the implications of such observations on cellular homeostasis. We also discuss the function of immune cell-derived sEV and their relationship with pathological states, highlighting their potential application in the biomedical field.

Vascular mechanisms leading to progression of mild cognitive impairment to dementia after COVID-19: Protocol and methodology of a prospective longitudinal observational study.

INTRODUCTION: Mild cognitive impairment (MCI) is a prodromal stage to dementia, affecting up to 20% of the aging population worldwide. Patients with MCI have an annual conversion rate to dementia of 15-20%. Thus, conditions that increase the conversion from MCI to dementia are of the utmost public health concern. The COVID-19 pandemic poses a significant impact on our aging population with cognitive decline as one of the leading complications following recovery from acute infection. Recent findings suggest that COVID-19 increases the conversion rate from MCI to dementia in older adults. Hence, we aim to uncover a mechanism for COVID-19 induced cognitive impairment and progression to dementia to pave the way for future therapeutic targets that may mitigate COVID-19 induced cognitive decline. METHODOLOGY: A prospective longitudinal study is conducted at the University of Oklahoma Health Sciences Center. Patients are screened in the Department of Neurology and must have a formal diagnosis of MCI, and MRI imaging prior to study enrollment. Patients who meet the inclusion criteria are enrolled and followed-up at 18-months after their first visit. Visit one and 18-month follow-up will include an integrated and cohesive battery of vascular and cognitive measurements, including peripheral endothelial function (flow-mediated dilation, laser speckle contrast imaging), retinal and cerebrovascular hemodynamics (dynamic vessel retinal analysis, functional near-infrared spectroscopy), and fluid and crystalized intelligence (NIH-Toolbox, n-back). Multiple logistic regression will be used for primary longitudinal data analysis to determine whether COVID-19 related impairment in neurovascular coupling and increases in white matter hyperintensity burden contribute to progression to dementia.

A Safe and Feasible Online Dance Intervention for Older Adults With and Without Parkinson's Disease.

Introduction: Dancing is one way of maintaining an active lifestyle, and online dance interventions in group settings can be a solution when in-person classes are impossible. This study investigated the feasibility and potential clinical effects of an online dance program for older adults with and without Parkinson disease (PD). Methods: Participants attended 2 weekly dance classes in the same videoconference room for 2 months. The dance activities were mainly performed while seated (around 75%). Researchers monitored feasibility (ie, adherence, attendance, and technological barriers) and safety. Pre- and post-intervention assessments investigated self-perceptions, effects on emotional domains, quality of life, activity-specific balance confidence, lower-limb functional mobility, and PD non-motor symptoms. Individuals also reported their self-perceptions regarding technology usability, enjoyment, and social interaction. Results: Most of the participants with PD (n = 12) had moderate PD (Hoehn & Yahr score) and presented a greater risk of falls when compared to participants without PD (n = 14). Overall, we found a high rate of adherence (100%), attendance (87.5%-91.7%), and safety (100%) for both groups. No falls or near-falls occurred during the sessions. Only the PD group ameliorated emotional domains (anxiety and depression) and improved lower-limb functional mobility. All participants reported feeling safe and perceived benefits, although over a third of older adults with PD reported moderate difficulties in using technology and in socializing with the group. Conclusion: This online dance protocol is feasible, safe, and a potential strategy to improve clinical parameters in older adults and people with moderate PD.

Experimental charge density and topological analysis of tetraaquabis(hydrogenmaleato)nickel(II): a comparison with Hirshfeld atom refinement.

Experimental charge density analysis is conducted on the coordination compound tetraaquabis(hydrogenmaleato)nickel(II), which exhibits a short intramolecular hydrogen bond. Through topological analysis, the nature of Ni-O bonds is concluded to be intermediate between ionic and covalent, but mainly presenting an ionic character, while the short hydrogen bond is classified as covalent in nature. The compound was also analysed after Hirshfeld atom refinement performed using NoSpherA2. A topological analysis was conducted on the molecular wavefunction and the results are compared with those obtained from experiment. In general, there is good agreement between the refinements, and the chemical bonds involving H atoms are in better agreement with what is expected from neutron data after HAR than they are after multipole refinement.

Cerebral small vessel disease pathology in COVID-19 patients: A systematic review.

Cerebral small vessel disease (CSVD) is the leading cause of vascular cognitive impairment and is associated with COVID-19. However, contributing factors that often accompany CSVD pathology in COVID-19 patients may influence the incidence of cerebrovascular complications. Thus, a mechanism linking COVID-19 and CSVD has yet to be uncovered and differentiated from age-related comorbidities (i.e., hypertension), and medical interventions during acute infection. We aimed to evaluate CSVD in acute and recovered COVID-19 patients and to differentiate COVID-19-related cerebrovascular pathology from the above-mentioned contributing factors by assessing the localization of microbleeds and ischemic lesions/infarctions in the cerebrum, cerebellum, and brainstem. A systematic search was performed in December 2022 on PubMed, Web of Science, and Embase using a pre-established search criterion related to history of, or active COVID-19 with CSVD pathology in adults. From a pool of 161 studies, 59 met eligibility criteria and were included. Microbleeds and ischemic lesions had a strong predilection for the corpus callosum and subcortical/deep white matter in COVID-19 patients, suggesting a distinct CSVD pathology. These findings have important implications for clinical practice and biomedical research as COVID-19 may independently, and through exacerbation of age-related mechanisms, contribute to increased incidence of CSVD.

Integrative Analysis of the Ethanol Tolerance of Saccharomyces cerevisiae.

Ethanol (EtOH) alters many cellular processes in yeast. An integrated view of different EtOH-tolerant phenotypes and their long noncoding RNAs (lncRNAs) is not yet available. Here, large-scale data integration showed the core EtOH-responsive pathways, lncRNAs, and triggers of higher (HT) and lower (LT) EtOH-tolerant phenotypes. LncRNAs act in a strain-specific manner in the EtOH stress response. Network and omics analyses revealed that cells prepare for stress relief by favoring activation of life-essential systems. Therefore, longevity, peroxisomal, energy, lipid, and RNA/protein metabolisms are the core processes that drive EtOH tolerance. By integrating omics, network analysis, and several other experiments, we showed how the HT and LT phenotypes may arise: (1) the divergence occurs after cell signaling reaches the longevity and peroxisomal pathways, with CTA1 and ROS playing key roles; (2) signals reaching essential ribosomal and RNA pathways via SUI2 enhance the divergence; (3) specific lipid metabolism pathways also act on phenotype-specific profiles; (4) HTs take greater advantage of degradation and membraneless structures to cope with EtOH stress; and (5) our EtOH stress-buffering model suggests that diauxic shift drives EtOH buffering through an energy burst, mainly in HTs. Finally, critical genes, pathways, and the first models including lncRNAs to describe nuances of EtOH tolerance are reported here.