Miracle-dz/UniFAR-FTUs huggingface dataset:
Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions

Neurological disorders significantly outnumber diseases in other therapeutic areas. However, developing drugs for central nervous system (CNS) disorders remains the most challenging area in drug discovery, accompanied with the long timelines and high attrition rates. With the rapid growth of biomedical data enabled by advanced experimental technologies, artificial intelligence (AI) and machine learning (ML) have emerged as an indispensable tool to draw meaningful insights and improve decision making in drug discovery. Thanks to the advancements in AI and ML algorithms, now the AI/ML‐driven solutions have an unprecedented potential to accelerate the process of CNS drug discovery with better success rate. In this review, we comprehensively summarize AI/ML‐powered pharmaceutical discovery efforts and their implementations in the CNS area. After introducing the AI/ML models as well as the conceptualization and data preparation, we outline the applications of AI/ML technologies to several key procedures in drug discovery, including target identification, compound screening, hit/lead generation and optimization, drug response and synergy prediction, de novo drug design, and drug repurposing. We review the current state‐of‐the‐art of AI/ML‐guided CNS drug discovery, focusing on blood–brain barrier permeability prediction and implementation into therapeutic discovery for neurological diseases. Finally, we discuss the major challenges and limitations of current approaches and possible future directions that may provide resolutions to these difficulties.
Colloidal Quantum Dots of III-V Semiconductors

Publisher Summary This chapter deals with the preparation, characterization, spectroscopy, and applications of QDs of III-V semiconductors produced via colloidal chemistry. Quantum dots of the III-V semiconductors InP, GaP, GalnP 2 , InAs, and GaAs can be prepared by nonaqueous colloidal chemical synthesis at temperatures ranging from about 250 to 400° depending on the specific compound and the desired QD size. The QD size for the synthesis can range from about 20 to 100 Â, and the size distribution around the mean diameter can be typically from about 5% to 10%. The synthesis requires capping the quantum dots with a stabilizing molecular species, such as, for example, trioctylphosphine oxide, to control the QD size and the size distribution. The best colloidal III-V QDs synthesized to date are InP QDs; treatment with HF results in the elimination of deep surface traps and produces band edge emission with very high quantum yields. The color of these dots ranges from deep red to green, corresponding to a size range of 60 to 26 Â, respectively. Structure in the absorption and emission spectra reflects the existence of quantized energy levels in the QDs.
Conventional immunomarkers stain a fraction of astrocytes in vitro: A comparison of rat cortical and spinal cord astrocytes in naïve and stimulated cultures

Astrocytes are responsible for a wide variety of essential functions throughout the central nervous system. The protein markers glial fibrillary acidic protein (GFAP), glutamate aspartate transporter (GLAST), glutamate transporter‐1 (GLT‐1), glutamine synthetase (GS), 10‐formyltetrahydrofolate dehydrogenase (ALDH1L1), and the transcription factor SOX9 are routinely used to label astrocytes in primary rodent cultures. However, GLAST, GLT‐1, GS, and SOX9 are also produced by microglia and oligodendrocytes and GFAP, GLAST, GLT‐1, and GS production levels are affected by astrocyte phenotypic changes associated with reactive astrogliosis. No group has performed a comprehensive immunocytochemical evaluation to quantify the percentage of cells labeled by these markers in vitro, nor compared changes in staining between cortex‐ and spinal cord‐derived cells in naïve and stimulated cultures. Here, we quantified the percentage of cells positively stained for these six markers in astrocyte, microglia, and oligodendrocyte cultures isolated from neonatal rat cortices and spinal cords. Additionally, we incubated the astrocytes with transforming growth factor (TGF)‐β1 or TGF‐β3 to determine if the labeling of these markers is altered by these stimuli. We found that only SOX9 in cortical cultures and ALDH1L1 in spinal cord cultures labeled more than 75% of the cells in naïve and stimulated astrocyte cultures and stained less than 5% of the cells in microglia and oligodendrocyte cultures. Furthermore, significantly more cortical than spinal cord astrocytes stained for GFAP, GLAST, and ALDH1L1 in naïve cultures, whereas significantly more spinal cord than cortical astrocytes stained for GLAST and GS in TGF‐β1‐treated cultures. These findings are important as variability in marker staining may lead to misinterpretation of the astrocyte response in cocultures, migration assays, or engineered disease models.
The Spillover Influence of Household Waste Sorting on Green Consumption Behavior by Mediation of Environmental Concern: Evidence from Rural China

The spillover effect of environmental behavior has been of wide concern in recent years. The purpose of this paper is to explore the influence of household waste sorting on green consumption (behavioral spillover) and the possible psychological mechanisms involved in such spillover of environmental concern. Though it is important, insufficient attention has been paid to exploring the relationship, and the process of its formation, between waste sorting and green consumption. To narrow this gap, survey data collected in 2018 from 688 rural households from Shaanxi Province in western China were used. The propensity score matching method was employed to measure the effect of waste sorting on rural households’ green consumption. The mediating model was employed to investigate the path of influence in the relationship between waste sorting and green consumption. The results showed that waste sorting behavior positively spilled over into green consumption, with a net effect of 0.205. Environmental concern has a mediating effect on the relationship between waste sorting and green consumption behavior, with a mediating effect of 0.3177. In summary, household waste sorting behavior has a spillover effect on green consumption behavior as a result of the mediation effect of environmental concern. The results of this article fill in our knowledge on the spillover effects of waste sorting behavior in developing countries. Policy makers and regulators should vigorously advocate and implement waste sorting behavior, increase farmers’ concern for the environment, and promote their participation in green consumption behavior, so as to maximize the spillover effect.
Family perception of the symptoms of Obsessive-Compulsive Disorder patient and the family accommodation

Background: Family members tend to modify their routine by assisting or participating in the patient’s rituals. These behaviors have been identified as family accommodation (FA). Aims: The aim of this study was to describe the relationship between family accommodation of relatives of Obsessive-Compulsive Disorder (OCD) patients and their perceptions about the obsessions and compulsions of the patient. Method: This was a cross-sectional study with family members of Obsessive-Compulsive Disorder in a Southern Brazilian city. The family perception of the OCD symptoms and their accommodation were assessed through the Family Accommodation Scale for Obsessive-Compulsive Disorder – Interviewer-Rated (FAS-IR). Results: The level of family accommodation was higher in those family members who lived with the patient when compared to those who did not live with them (p = .011). The obsessions associated with higher levels of family accommodation were: contamination (p < .001), hoarding/saving (p = .001), symmetry/exactness (p = .001), religious (p = .019), and diverse (p = .003). Regarding compulsions, the perception of all symptoms was associated with higher levels of family accommodation (p < .05). Conclusion: The family accommodation is present in family members of Obsessive-Compulsive Disorder patients, regardless of the type of obsessive/compulsive symptom perceived.
Prospects for Using Expression Patterns of Paramyxovirus Receptors as Biomarkers for Oncolytic Virotherapy

Simple Summary Some non-pathogenic viruses that do not cause serious illness in humans can efficiently target and kill cancer cells and may be considered candidates for cancer treatment with virotherapy. However, many cancer cells are protected from viruses. An important goal of personalized cancer treatment is to identify viruses that can kill a certain type of cancer cells. To this end, researchers investigate expression patterns of cell entry receptors, which viruses use to bind to and enter host cells. We summarized and analyzed the receptor expression patterns of two paramyxoviruses: The non-pathogenic measles and the Sendai viruses. The receptors for these viruses are different and can be proteins or lipids with attached carbohydrates. This review discusses the prospects for using these paramyxovirus receptors as biomarkers for successful personalized virotherapy for certain types of cancer. Abstract The effectiveness of oncolytic virotherapy in cancer treatment depends on several factors, including successful virus delivery to the tumor, ability of the virus to enter the target malignant cell, virus replication, and the release of progeny virions from infected cells. The multi-stage process is influenced by the efficiency with which the virus enters host cells via specific receptors. This review describes natural and artificial receptors for two oncolytic paramyxoviruses, nonpathogenic measles, and Sendai viruses. Cell entry receptors are proteins for measles virus (MV) and sialylated glycans (sialylated glycoproteins or glycolipids/gangliosides) for Sendai virus (SeV). Accumulated published data reviewed here show different levels of expression of cell surface receptors for both viruses in different malignancies. Patients whose tumor cells have low or no expression of receptors for a specific oncolytic virus cannot be successfully treated with the virus. Recent published studies have revealed that an expression signature for immune genes is another important factor that determines the vulnerability of tumor cells to viral infection. In the future, a combination of expression signatures of immune and receptor genes could be used to find a set of oncolytic viruses that are more effective for specific malignancies.
Feature Extraction for Dimensionality Reduction in Cellular Networks Performance Analysis

Next-generation mobile communications networks will have to cope with an extraordinary amount and variety of network performance indicators, causing an increase in the storage needs of the network databases and the degradation of the management functions due to the high-dimensionality of every network observation. In this paper, different techniques for feature extraction are described and proposed as a means for reducing this high dimensionality, to be integrated as an intermediate stage between the monitoring of the network performance indicators and their usage in mobile networks’ management functions. Results using a dataset gathered from a live cellular network show the benefits of this approach, in terms both of storage savings and subsequent management function improvements.
Reduced Global Genetic Differentiation of Exploited Marine Fish Species

Abstract Knowledge on genetic structure is key to understand species connectivity patterns and to define the spatiotemporal scales over which conservation management plans should be designed and implemented. The distribution of genetic diversity (within and among populations) greatly influences species ability to cope and adapt to environmental changes, ultimately determining their long-term resilience to ecological disturbances. Yet, the drivers shaping connectivity and structure in marine fish populations remain elusive, as are the effects of fishing activities on genetic subdivision. To investigate these questions, we conducted a meta-analysis and compiled genetic differentiation data (FST/ΦST estimates) for more than 170 fish species from over 200 published studies globally distributed. We modeled the effects of multiple life-history traits, distance metrics, and methodological factors on observed population differentiation indices and specifically tested whether any signal arising from different exposure to fishing exploitation could be detected. Although the myriad of variables shaping genetic structure makes it challenging to isolate the influence of single drivers, results showed a significant correlation between commercial importance and genetic structure, with widespread lower population differentiation in commercially exploited species. Moreover, models indicate that variables commonly used as proxy for connectivity, such as larval pelagic duration, might be insufficient, and suggest that deep-sea species may disperse further. Overall, these results contribute to the growing body of knowledge on marine genetic connectivity and suggest a potential effect of commercial fisheries on the homogenization of genetic diversity, highlighting the need for additional research focused on dispersal ecology to ensure long-term sustainability of exploited marine species.
Additive Effects of Omega-3 Fatty Acids and Thiazolidinediones in Mice Fed a High-Fat Diet: Triacylglycerol/Fatty Acid Cycling in Adipose Tissue

Long-chain n-3 polyunsaturated fatty acids (Omega-3) and anti-diabetic drugs thiazolidinediones (TZDs) exhibit additive effects in counteraction of dietary obesity and associated metabolic dysfunctions in mice. The underlying mechanisms need to be clarified. Here, we aimed to learn whether the futile cycle based on the hydrolysis of triacylglycerol and re-esterification of fatty acids (TAG/FA cycling) in white adipose tissue (WAT) could be involved. We compared Omega-3 (30 mg/g diet) and two different TZDs—pioglitazone (50 mg/g diet) and a second-generation TZD, MSDC-0602K (330 mg/g diet)—regarding their effects in C57BL/6N mice fed an obesogenic high-fat (HF) diet for 8 weeks. The diet was supplemented or not by the tested compound alone or with the two TZDs combined individually with Omega-3. Activity of TAG/FA cycle in WAT was suppressed by the obesogenic HF diet. Additive effects in partial rescue of TAG/FA cycling in WAT were observed with both combined interventions, with a stronger effect of Omega-3 and MSDC-0602K. Our results (i) supported the role of TAG/FA cycling in WAT in the beneficial additive effects of Omega-3 and TZDs on metabolism of diet-induced obese mice, and (ii) showed differential modulation of WAT gene expression and metabolism by the two TZDs, depending also on Omega-3.
Do cognitive training applications improve executive function in children with adverse childhood experiences? A pilot study

Abstract Executive function (EF) is comprised of inhibitory control, working memory and cognitive flexibility, core components which more complex skills and abilities develop from, including problem solving, reasoning and planning. Adverse childhood experiences (ACE) negatively impact the development of these skills and in turn life outcomes. This pilot-study explores the use of computerized cognitive training applications (CCTA) (software-based training programs) in school, to improve these skills in children aged 6–11 with ACE. A pre-post-test, between-subject experimental design using an experimental and a placebo-control group was used. The control group were matched to the experimental group by prior academic attainment level and age. A one-way multivariate analysis of covariance (MANCOVA) assessed changes in EF across two time-points between the experimental and the control group. Both groups of participants were selected based on an ACE parent-report questionnaire score of 4+ (n = 32). EF was measured using the Behavior Rating Inventory of Executive Function (BRIEF), assessing far-transfer of training to behavioral measures of EF. Results show CCTA had a significant positive impact on executive function, particularly on working memory. This small-scale pilot study presents exciting directions for future research into the role of CCTA in order to confirm conclusions drawn.
Mechanisms of membrane degradation

Introduction of proton-exchange membranes as solid electrolytes has permitted the development of fuel cells that utilize hydrogen, reformate gas and methanol as reactants. Modern fuel cells have extended service life and reliability and increased power and energy density. The need for fuel cell operating in excess of 5000 h for transportation and 30 000 h for stationary applications has led to extensive investigations of the failure modes in an effort to understand the primary mechanical, chemical and electrochemical mechanisms. This chapter reviews the progress in understanding the limitations of fuel cell operation with historical and current state-of-the-art membranes and suggests directions for achieving further improvement. Keywords: proton-exchange membranes; perfluorocarbon; Nafion® membrane; metal ions; hydrogen peroxide; temperature effects; membrane life; gas permeation
Biosensors for the Detection of Bacterial and Viral Clinical Pathogens

Biosensors are measurement devices that can sense several biomolecules, and are widely used for the detection of relevant clinical pathogens such as bacteria and viruses, showing outstanding results. Because of the latent existing risk of facing another pandemic like the one we are living through due to COVID-19, researchers are constantly looking forward to developing new technologies for diagnosis and treatment of infections caused by different bacteria and viruses. Regarding that, nanotechnology has improved biosensors’ design and performance through the development of materials and nanoparticles that enhance their affinity, selectivity, and efficacy in detecting these pathogens, such as employing nanoparticles, graphene quantum dots, and electrospun nanofibers. Therefore, this work aims to present a comprehensive review that exposes how biosensors work in terms of bacterial and viral detection, and the nanotechnological features that are contributing to achieving a faster yet still efficient COVID-19 diagnosis at the point-of-care.
Gathering Big Data in Wireless Sensor Networks by Drone †

The benefits of using mobile sinks or data mules for data collection in Wireless Sensor Network (WSN) have been studied in several works. However, most of them consider only the WSN limitations and sensor nodes having no more than one data packet to transmit. This paper considers each sensor node having a relatively larger volume of data stored in its memory. That is, they have several data packets to send to sink. We also consider a drone with hovering capability, such as a quad-copter, as a mobile sink to gather this data. Hence, the mobile collector eventually has to hover to guarantee that all data will be received. Drones, however, have a limited power supply that restricts their flying time. Hence, the drone’s energy cost must also be considered to increase the amount of collected data from the WSN. This work investigates the problem of determining the best drone tour for big data gathering in a WSN. We focus on minimizing the overall drone flight time needed to collect all data from the WSN. We propose an algorithm to create a subset of sensor nodes to send data to the drone during its movement and, consequently, reduce its hovering time. The proposed algorithm guarantees that the drone will stay a minimum time inside every sensor node’s radio range. Our experimental results showed that the proposed algorithm surpasses, by up to 30%, the state-of-the-art heuristics’ performance in finding drone tours in this type of scenario.
Structure of charged two-component lipid membranes and their interaction with colloids studied by different X-ray and microscopy techniques

The aim of this thesis is to improve our understanding of the structure of charged two-component lipid membranes and to give insights into the mechanisms behind colloid-membrane interactions.The samples investigated were composed of single phospholipid bilayers as well as two-component lipid bilayer systems with varied charge density. X-ray reflectivity was used to investigate detailed structural characteristics of these mixed bilayers. We used scanning transmission X-ray microscopy to image positively charged polystyrene latex microspheres which bind onto supported lipid membranes, composed of charged and neutral lipid species. Preferential binding of microspheres to the oppositely charged bilayer was observed.The aim of the last part was to study how charged membranes response to oppositely charged polyelectrolyte-coated gold nanoparticles. We have used fluorescence microscopy and X-ray reflectivity methods to probe the interactions between polyelectrolyte coated gold nanoparticles and supported lipid membranes as well as giant unilamellar vesicles. The results demonstrate the importance of the pH and ionic strength as a modulating parameter of the interaction.
Evaporation-induced self-assembly of silver nanospheres and gold nanorods on a super-hydrophobic substrate for SERS applications

Surface-enhanced Raman scattering (SERS) has drawn attention for broad applications. We successfully fabricated highly effective SERS structures via evaporation-induced self-assembly of blend nanoparticles containing sliver nanospheres (Ag NSs) and gold nanorods (Au NRs) on a super-hydrophobic (SH) substrate. On the SH substrate, the droplets of the mixed aqueous solution of silver nanospheres (Ag NSs), gold nanorods (Au NRs), and probe molecules can preserve their spherical shape during the evaporation process, and the probe molecules (R6G) are confined into extremely small areas after solvent removal due to hydrophobicity-enhanced concentration effects. The Raman enhancement effect of the blend nanoparticles with 40 vol% Ag NSs is far higher than that of the other samples. The structure of the aggregated Ag NSs on the film-like Au NRs greatly enhances the SERS effect of Ag NSs, which is optimal for the blend system with 40 vol% Ag NSs. The SERS structure also displays excellent signal reproducibility (RSD < 10%) and low detection limits (0.5 nM). Thus, this work offers a simple and efficient strategy to fabricate a highly effective SERS structure with broad applications in environmental science, analytical chemistry, etc.