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1.
Commun Chem ; 7(1): 131, 2024 Jun 08.
Artículo en Inglés | MEDLINE | ID: mdl-38851819

RESUMEN

Nanoparticle-based therapies are emerging as a pivotal frontier in biomedical research, showing their potential in combating infections and facilitating wound recovery. Herein, selenium-tellurium dopped copper oxide nanoparticles (SeTe-CuO NPs) with dual photodynamic and photothermal properties were synthesized, presenting an efficient strategy for combating bacterial infections. In vitro evaluations revealed robust antibacterial activity of SeTe-CuO NPs, achieving up to 99% eradication of bacteria and significant biofilm inhibition upon near-infrared (NIR) irradiation. Moreover, in vivo studies demonstrated accelerated wound closure upon treatment with NIR-activated SeTe-CuO NPs, demonstrating their efficacy in promoting wound healing. Furthermore, SeTe-CuO NPs exhibited rapid bacterial clearance within wounds, offering a promising solution for wound care. Overall, this versatile platform holds great promise for combating multidrug-resistant bacteria and advancing therapeutic interventions in wound management.

2.
Methods Mol Biol ; 2822: 125-141, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38907916

RESUMEN

Northern blotting (NB) has been a long-standing method for RNA detection. However, its labor-intensive nature, reliance on high-quality RNA, and use of radioactivity have diminished its appeal over time. Nevertheless, the emergence of microRNAs (miRNAs) has reignited the demand for sensitive and quantitative NB techniques. We have recently developed cost-effective and rapid protocols for RNA detection using solid and liquid hybridization (LH) techniques which exhibit high sensitivity without the need for radioactive or specialized reagents like locked nucleic acid (LNA) probes. Our assays incorporate biotinylated probes and improved techniques for probe hybridization, transfer, cross-linking, and signal enhancement. We demonstrate that while NB is sensitive in detecting mRNAs and small RNAs, our LH protocol efficiently detects these as well as miRNAs at lower amounts of RNA, achieving higher sensitivity comparable to radiolabeled probes. Compared to NB, LH offers benefits of speed, sensitivity, and specificity in detecting mRNAs, small RNAs, and miRNAs.


Asunto(s)
MicroARNs , Hibridación de Ácido Nucleico , Hibridación de Ácido Nucleico/métodos , MicroARNs/genética , MicroARNs/análisis , Northern Blotting/métodos , ARN/genética , ARN/análisis , ARN Mensajero/genética , ARN Mensajero/análisis , Humanos
4.
RSC Adv ; 14(27): 18871-18878, 2024 Jun 12.
Artículo en Inglés | MEDLINE | ID: mdl-38873544

RESUMEN

Bacteria invade the host's immune system, thereby inducing serious infections. Current treatments for bacterial infections mostly rely on single modalities, which cannot completely inhibit bacteria. This study evaluates the therapeutic potential of SeTe-Ag NPs, designed with excellent photo responsiveness, with a particular focus on their dual-action antibacterial effect and wound healing properties. SeTe-Ag NPs exhibited promising synergistic antibacterial effects due to their superior photothermal and photodynamic properties. The investigation records substantial zones of inhibition of bacteria, demonstrating potent antibacterial effect. Furthermore, upon the irradiation of near-infrared (NIR) light, SeTe-Ag NPs exhibit remarkable antibiofilm and wound-healing capabilities. Overall, this study shows the applications of NIR-active SeTe-Ag NPs, which serve as a versatile platform for biomedical applications.

5.
Small ; : e2403435, 2024 Jun 14.
Artículo en Inglés | MEDLINE | ID: mdl-38874079

RESUMEN

The cycling lifespan of Li-metal batteries is compromised by the unstable solid electrolyte interphase (SEI) and the continuous Li dendrites, restricting their practical implementations. Given these challenges, establishing an artificial SEI holds promise. Herein, a trinitarian gradient interphase is innovatively designed through composite coatings of magnesium fluoride (MgF2), N-hexadecyltrimethylammonium chloride (CTAC), and polyvinylidene fluoride-hexafluoropropylene copolymer (PVDF-HFP) on Li-metal anode (LMA). Specifically, the MgF2/CTAC/PVDF-HFP SEI spontaneously forms a lithium fluoride (LiF)-rich PVDF-HFP-based SEI, along with lithium-magnesium (Li-Mg) alloy substrate as lithiophilic electronic conductor and positively charged CTAC during plating. Noticeably, the Li-Mg alloy homogenizes the distribution of electric field and reduce the internal resistance, while the electronically insulated LiF/PVDF-HFP composite SEI offers fast ion-conducting and mechanical flexibility, accommodating the volumetric expansion and ensuring stable Li-ion flux. Additionally, CTAC at the dendritic tip is pivotal for mitigating dendrites through its electrostatic shield mechanism. Innovatively, this trinitarian synergistic mechanism, which facilitates colossal granular Li deposits, constructs a dendrite-free LMA, leading to stable cycling performances in practical Li||LFP, popular Li||NCM811, and promising Li||S full cells. This work demonstrates the design of multifunctional composite SEI for comprehensive Li protection, thereby inspiring further advancements in artificial SEI engineering for alkali-metal batteries.

6.
Food Chem Toxicol ; 190: 114806, 2024 Aug.
Artículo en Inglés | MEDLINE | ID: mdl-38852757

RESUMEN

Across the world, nutraceuticals/dietary supplements are commonly consumed without medical supervision, and believing these products are harmless to health. However, these products may contain trace (TMs) and non-essential/heavy metals (nHMs) as contaminants at levels higher than the recommended daily allowance (RDA), which can be hazardous to human health. Consequently, it is crucial to assess the levels of these metals to ensure the safety of these products. This study aimed to analyze the concentration of TMs (Mn, Cu and Zn) and nHMs (Al, Cr, Ni, Cd and Pb) in nutraceuticals/dietary supplements. Metal analysis was conducted using inductively coupled plasma-optical emission spectrometry (ICP-OES). Multivariate and bivariate analysis including principle component analysis (PCA), hierarchical cluster analysis (HCA) and Pearson correlation coefficient (PCC) were applied to understand inter-metal association and sources of these metals. Concentration ranges for TMs were found as, Mn (0.2-4.3 mg/kg), Cu (0.11-2.54 mg/kg), and Zn (0.1-22.66 mg/kg) while the nHMs concentration ranges were: Al (0.046-3.336 mg/kg), Cr (0.11-1.63 mg/kg), Ni (0.18-0.72 mg/kg), Cd (0.04-0.92 mg/kg), and Pb (0.18-1.08 mg/kg). The levels of tolerable dietary intake (TDI) for Cr and Ni, and the provisional tolerable monthly intake (PTMI) limit for Cd, exceeded the values set by the World Health Organization (WHO) and the European Food Safety Authority (EFSA). The estimation of the target hazard quotient (THQ <1), hazard index (HI < 1) and cumulative cancer risk (CCR <1 ✕ 10-3) indicated no significant non-carcinogenic and carcinogenic health risks associated with consuming these products. Therefore, the primary recommendation from this study is to use the nutraceuticals/dietary supplements should be under the supervision of dietitian.


Asunto(s)
Exposición Dietética , Suplementos Dietéticos , Contaminación de Alimentos , Metales Pesados , Suplementos Dietéticos/análisis , Humanos , Metales Pesados/análisis , Contaminación de Alimentos/análisis , Medición de Riesgo , Análisis de Componente Principal , Quimiometría/métodos , Oligoelementos/análisis , Análisis por Conglomerados
7.
Ann Med Surg (Lond) ; 86(5): 3146-3153, 2024 May.
Artículo en Inglés | MEDLINE | ID: mdl-38694303

RESUMEN

Introduction: Portal vein thrombosis (PVT) is a rare medical condition that obstructs blood flow in the portal vein, with cirrhosis as a common predisposing factor. However, its association with oral contraceptive pills (OCPs), particularly with progestins, remains inadequately explored. This case report aims to contribute to this understanding, focusing on the rare presentation of PVT-induced intestinal obstruction in a female on prolonged OCP therapy. Case presentation: A 45-year-old female presented with severe abdominal pain, vomiting, and constipation. Diagnosis revealed PVT-induced intestinal obstruction, an exceptionally rare occurrence in the context of prolonged OCP therapy. The patient's symptoms improved with conservative management, including rivaroxaban, highlighting the crucial role of early intervention. Discussion: This case brings attention to the limited literature exploring the link between OCPs and PVT. Despite the generally safe reputation of OCPs, they can induce pro-thrombotic conditions, emphasizing the need for heightened clinical awareness. In this case, the rarity of intestinal obstruction in PVT, compounded by the absence of common risk factors, underscores the diagnostic challenges associated with such presentations. Conclusion: PVT-induced intestinal obstruction in a patient on prolonged OCP therapy is exceptionally rare, emphasizing the necessity for multidisciplinary management. It provides crucial insights into suspecting, identifying, and treating this uncommon complication in non-cirrhotic individuals, contributing to the limited existing literature on the subject.

8.
Biol Trace Elem Res ; 2024 May 16.
Artículo en Inglés | MEDLINE | ID: mdl-38750406

RESUMEN

Elevated levels of trace metals (TMs) and heavy/non-essential metals (HnMs) in commonly consumed beverages concern the public and regulatory agencies. Thus, frequent monitoring of these metals is critically important. The present study intended to assess TMs and HnMs concentrations and associated health risks in beverages. Ten metals, such as Mn, Co, Cr, Cu, and Zn (TMs) and Ni, Cd, Pb, Al, and As (HnMs), were quantified in different beverage brands categorized into two groups such as non-carbonated and carbonated beverages. Chemometric analysis such as hierarchical cluster analysis (HCA), Pearson's correlation coefficient (PCC), and principal component analysis (PCA) were also performed to demonstrate the possible natural and anthropogenic sources of metal contamination. Among the TMs, the mean concentration of Zn (233.3 ± 3.3-291.7 ± 3.2 µg/L) followed by Mn (119.0 ± 2.3-146.4 ± 2.2 µg/L) was found highest in both carbonated and non-carbonated beverage samples. In the case of HnMs, the lowest mean concentration of Cd (7.4 ± 0.9-18.6 ± 1.2 µg/L) followed by Pb (4.1 ± 0.4-4.5 ± 0.4 µg/L) was observed in both types of beverage samples. The tolerable dietary intake (TDI) value for Ni and provisional tolerable monthly intake (PTMI) value for Cd were higher than the value established by the WHO and EFSA. The computed values of the hazard index (HI < 1) and the cumulative cancer risk (CCR) indicated a low risk of exposure.

9.
Int J Biol Macromol ; 270(Pt 1): 132239, 2024 Jun.
Artículo en Inglés | MEDLINE | ID: mdl-38735606

RESUMEN

Colorectal cancer (CRC) is a major worldwide health issue, with high rates of both occurrence and mortality. Dysregulation of the transforming growth factor-beta (TGF-ß) signaling pathway is recognized as a pivotal factor in CRC pathogenesis. Notably, the INHBA gene and long non-coding RNAs (lncRNAs) have emerged as key contributors to CRC progression. The aim of this research is to explore the immunological roles of INHBA and PELATON in CRC through a combination of computational predictions and experimental validations, with the goal of enhancing diagnostic and therapeutic strategies. In this study, we utilized bioinformatics analyses, which involved examining differential gene expression (DEG) in the TCGA-COAD dataset and exploring the INHBA gene in relation to the TGF-ß pathway. Additionally, we analyzed mutations of INHBA, evaluated the microenvironment and tumor purity, investigated the INHBA's connection to immune checkpoint inhibitors, and measured its potential as an immunotherapy target using the TIDE score. Utilizing bioinformatics analyses of the TCGA-COAD dataset beside experimental methodologies such as RT-qPCR, our investigation revealed significant upregulation of INHBA in CRC. As results, our analysis of the protein-protein interaction network associated with INHBA showed 10 interacting proteins that play a role in CRC-associated processes. We observed a notable prevalence of mutations within INHBA and explored its correlation with the response to immune checkpoint inhibitors. Our study highlights INHBA as a promising target for immunotherapy in CRC. Moreover, our study identified PELATON as a closely correlated lncRNA with INHBA, with experimental validation confirming their concurrent upregulation in CRC tissues. Thus, these findings highlight the importance of INHBA and PELATON in driving CRC progression, suggesting their potential utility as diagnostic and prognostic biomarkers. By integrating computational predictions with experimental validations, this research enhances our understanding of CRC pathogenesis and uncovers prospects for personalized therapeutic interventions.


Asunto(s)
Neoplasias Colorrectales , Biología Computacional , Regulación Neoplásica de la Expresión Génica , Subunidades beta de Inhibinas , Mapas de Interacción de Proteínas , Transducción de Señal , Factor de Crecimiento Transformador beta , Neoplasias Colorrectales/genética , Neoplasias Colorrectales/patología , Neoplasias Colorrectales/metabolismo , Humanos , Biología Computacional/métodos , Factor de Crecimiento Transformador beta/metabolismo , Factor de Crecimiento Transformador beta/genética , Mapas de Interacción de Proteínas/genética , Subunidades beta de Inhibinas/genética , Subunidades beta de Inhibinas/metabolismo , ARN Largo no Codificante/genética , Microambiente Tumoral/genética , Mutación , Biomarcadores de Tumor/genética
10.
J Trace Elem Med Biol ; 84: 127454, 2024 Jul.
Artículo en Inglés | MEDLINE | ID: mdl-38669815

RESUMEN

BACKGROUND: The perennial evergreen tea (Camellia sinensis) plant is one of the most popular nonalcoholic drinks in the world. Fertilizers and industrial, agricultural, and municipal activities are the usual drivers of soil contamination, contaminating tea plants with potentially toxic elements (PTEs). These elements might potentially accumulate to larger amounts in the leaves of plants after being taken up from the soil. Thus, frequent monitoring of these elements is critically important. METHODS: The present study intended to determine PTEs (Al, Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd, and Pb) in both tea leaves and infusions using ICP-OES. Various multivariate data analysis methods such as principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed to elucidate the potential sources of PTEs contamination, whether from anthropogenic activities or natural origins. Additionally, Pearson's correlation coefficient (PCC) was calculated to assess the relationships between the variables under study. RESULTS: The mean contents (mg/L) of all studied elements in tea infusions decreased in order Mn (150.59 ±â€¯1.66) > Fe (11.39 ±â€¯0.99) > Zn (6.62 ±â€¯0.89) > Cu (5.86 ±â€¯0.62) > Co (3.25 ±â€¯0.64) > Ni (1.69 ±â€¯0.23) > Pb (1.08 ±â€¯0.16) > Cr (0.57 ±â€¯0.09) > Cd (0.46 ±â€¯0.09) > Al (0.05 ±â€¯0.008), indicating that Mn exhibits the highest abundance. The mean concentration trend in tea leaf samples mirrored that of infusions, albeit with higher concentrations of PTEs in the former. The tolerable dietary intake (TDI) value for Ni and provisional tolerable monthly intake (PTMI) value for Cd surpassed the standards set by the WHO and EFSA. Calculated hazard index (HI < 1) and cumulative cancer risk (CCR) values suggest negligible exposure risk. CONCLUSION: Elevated levels of PTEs in commonly consumed tea products concern the public and regulatory agencies.


Asunto(s)
, Té/química , Análisis Multivariante , Análisis de Componente Principal , Carcinógenos/análisis , Oligoelementos/análisis , Humanos , Hojas de la Planta/química , Camellia sinensis/química
11.
Front Microbiol ; 15: 1343891, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38601942

RESUMEN

The gut microbiota plays an important role in the disease progression of inflammatory bowel disease. Although probiotics are effective against IBD, not many studies have investigated their effects on gut microbiota composition and immunomodulation in mouse colitis models. Our study aimed at the therapeutic effects of Lacticaseibacillus paracasei BNCC345679 for the first time and explored its impact on gut microbiome dysbiosis, inflammatory cytokines, related miRNAs, VCAM-1, oxidative stress, intestinal integrity, and mucus barrier. We found that oral intervention of L. paracasei BNCC345679 affects recovering beneficial microbial taxa, including lactobacillus spp. and akkermansia spp., followed by improved body weight, DAI score, and inflammatory cytokines. L. paracasei BNCC345679 mitigated oxidative stress and increased the expression of intestinal integrity proteins MUC2 and ZO-1. These results suggested that L. paracasei BNCC345679 has the capacity to reduce DSS-induced colitis and has the potential as a supplement for the mitigation of IBD.

12.
Artículo en Inglés | MEDLINE | ID: mdl-38528392

RESUMEN

Coronary stents have saved millions of lives in the last three decades by treating atherosclerosis especially, by preventing plaque protrusion and subsequent aneurysms. They attenuate the vascular SMC proliferation and promote reconstruction of the endothelial bed to ensure superior revascularization. With the evolution of modern stent types, nanotechnology has become an integral part of stent technology. Nanocoating and nanosurface fabrication on metallic and polymeric stents have improved their drug loading capacity as well as other mechanical, physico-chemical, and biological properties. Nanofeatures can mimic the natural nanofeatures of vascular tissue and control drug-delivery. This review will highlight the role of nanotechnology in addressing the challenges of coronary stents and the recent advancements in the field of related medical devices. Different generations of stents carrying nanoparticle-based formulations like liposomes, lipid-polymer hybrid NPs, polymeric micelles, and dendrimers are discussed highlighting their roles in local drug delivery and anti-restenotic properties. Drug nanoparticles like Paclitaxel embedded in metal stents are discussed as a feature of first-generation drug-eluting stents. Customized precision stents ensure safe delivery of nanoparticle-mediated genes or concerted transfer of gene, drug, and/or bioactive molecules like antibodies, gene mimics via nanofabricated stents. Nanotechnology can aid such therapies for drug delivery successfully due to its easy scale-up possibilities. However, limitations of this technology such as their potential cytotoxic effects associated with nanoparticle delivery that can trigger hypersensitivity reactions have also been discussed in this review. This article is categorized under: Implantable Materials and Surgical Technologies > Nanotechnology in Tissue Repair and Replacement Therapeutic Approaches and Drug Discovery > Nanomedicine for Cardiovascular Disease Therapeutic Approaches and Drug Discovery > Emerging Technologies.


Asunto(s)
Antineoplásicos , Stents Liberadores de Fármacos , Stents , Nanotecnología , Paclitaxel
13.
Small Methods ; : e2301667, 2024 Feb 25.
Artículo en Inglés | MEDLINE | ID: mdl-38403871

RESUMEN

Ultrahigh-capacity silicon (Si) anodes are essential for the escalating energy demands driven by the booming e-transportation and energy storage field. However, their practical applications are strictly hampered by their intrinsically low electroconductivity, sluggish Li-ion diffusion, and undesirably large volume change. Herein, a high-performance Si anode, comprised of a modulated soft/hard coating of polyethylene glycol (PEG) (as Li-ion conductor) and polyaniline (PANI) (as electron conductor) on the surface of Si nanoparticles (NPs) through H-bonding network, is introduced. In this design, the abundant ─OH groups of soft PEG allow it to uniformly cover Si NPs while the hard PANI binds to PEG through its ─N─H group, thus constructing a tight connectin between Si and PEG-PANI (PP). Consequently, the elastic PP allows Si@PP to accommodate the huge volume expansion while possessing fine electronic/ionic conductivity. Therefore, the Si@PP anode exhibits a high initial Coulombic efficiency of 90.5% and a stable capacity of 1871 mAh g-1 after 100 cycles at 1 A g-1 with a retention of 85.7%. Additionally, the Si@PP anode also demonstrates a high areal capacity of 3.01 mAh cm-2 after 100 cycles at 0.5 A g-1 . This work reveals a scalable interface design of multi-layer multifunctional coatings for high-performance electrode materials in next-generation Li-ion batteries.

14.
Front Immunol ; 15: 1321395, 2024.
Artículo en Inglés | MEDLINE | ID: mdl-38343539

RESUMEN

The gut microbiome is a heterogeneous population of microbes comprising viruses, bacteria, fungi, and protozoa. Such a microbiome is essential for sustaining host equilibrium, and its impact on human health can be altered by a variety of factors such as external variables, social behavior, age, nutrition, and genetics. Gut microbes' imbalances are related to a variety of chronic diseases including cancer, obesity, and digestive disorders. Globally, recent findings show that intestinal microbes have a significant role in the formation of cardiovascular disease (CVD), which is still the primary cause of fatalities. Atherosclerosis, hypertension, diabetes, inflammation, and some inherited variables are all cardiovascular risk variables. However, studies found correlations between metabolism, intestinal flora, and dietary intake. Variations in the diversity of gut microbes and changes in their activity are thought to influence CVD etiology. Furthermore, the gut microbiota acts as an endocrine organ, producing bioactive metabolites such as TMA (trimethylamine)/TMAO (trimethylamine N-oxide), SCFA (short-chain fatty acids), and bile acids, which have a substantial impact on host wellness and disease by multiple mechanisms. The purpose of this overview is to compile current evidence highlighting the intricate links between gut microbiota, metabolites, and the development of CVD. It focuses on how intestinal dysbiosis promotes CVD risk factors such as heart failure, hypertension, and atherosclerosis. This review explores the normal physiology of intestinal microbes and potential techniques for targeting gut bacteria for CVD treatment using various microbial metabolites. It also examines the significance of gut bacteria in disease treatment, including supplements, prebiotics, probiotics, antibiotic therapies, and fecal transplantation, which is an innovative approach to the management of CVD. As a result, gut bacteria and metabolic pathways become increasingly attractive as potential targets for CVD intervention.


Asunto(s)
Aterosclerosis , Enfermedades Cardiovasculares , Microbioma Gastrointestinal , Hipertensión , Metilaminas , Microbiota , Humanos , Enfermedades Cardiovasculares/terapia , Enfermedades Cardiovasculares/etiología , Microbioma Gastrointestinal/fisiología , Hipertensión/complicaciones , Aterosclerosis/complicaciones
15.
Environ Monit Assess ; 196(3): 293, 2024 Feb 22.
Artículo en Inglés | MEDLINE | ID: mdl-38383675

RESUMEN

Utilizing engineered wetlands for the cultivation of vegetables can help to overcome the problems of water and food scarcity. These wetlands are primarily designed for wastewater treatment, and their efficiency and effectiveness can be improved by selecting an appropriate substrate. To investigate the potential for nutrient and microbial removal, the Abelmoschus esculentus, Solanum melongena, and Capsicum annuum L. plants were selected to grow in a hybrid constructed wetland (CW) under natural conditions. The removal efficiency of the A. esculentus, S. melongena, and C. annuum L. in the CW system varied between 59.8 to 68.5% for total phosphorous (TP), 40.3 to 53.1% for ammonium (NH4+), and 33.6 to 45.1% for total nitrogen (TN). The influent sample contained multiple pathogenic bacteria, including Alcaligenes faecalis, Staphylococcus aureus, and Escherichia coli, with Capsicum annuum exhibiting a positive association with 7 of the 11 detected species, whereas microbial removal efficiency was notably higher in the S. melongena bed, potentially attributed to temperature variations and plant-facilitated oxygen release rates. While utilizing constructed wetlands for vegetable cultivation holds promising potential to address the disparity between water and food supply and yield various environmental, economic, and social benefits, it is crucial to note that the wastewater source may contain heavy metals, posing a risk of their transmission to humans through the food chain.


Asunto(s)
Abelmoschus , Capsicum , Solanum melongena , Humanos , Aguas Residuales , Humedales , Monitoreo del Ambiente , Nutrientes , Plantas , Nitrógeno/análisis , Verduras , Agua , Eliminación de Residuos Líquidos
16.
Cureus ; 16(1): e52575, 2024 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-38370993

RESUMEN

Unroofed coronary sinus (UCS) represents a rare subtype of atrial septal defect (ASD), an adult congenital heart disease characterized by communication between the systemic and pulmonary circulations at the atrial level. This case report presents the unique occurrence of a large, unrepaired ASD secundum and an incidentally identified UCS type II in a 25-year-old female during a cardiac murmur assessment. The diagnosis of ASD secundum was initially made using transthoracic echocardiography (TTE) and was later confirmed with a transesophageal echocardiogram. The identification of the UCS was achieved through the utilization of cardiac computed tomography angiography (CCTA). Ultimately, the patient underwent a successful reroofing procedure using a bovine pericardial patch.

17.
Int J Mol Sci ; 25(2)2024 Jan 05.
Artículo en Inglés | MEDLINE | ID: mdl-38255790

RESUMEN

Computational methods play a pivotal role in the pursuit of efficient drug discovery, enabling the rapid assessment of compound properties before costly and time-consuming laboratory experiments. With the advent of technology and large data availability, machine and deep learning methods have proven efficient in predicting molecular solubility. High-precision in silico solubility prediction has revolutionized drug development by enhancing formulation design, guiding lead optimization, and predicting pharmacokinetic parameters. These benefits result in considerable cost and time savings, resulting in a more efficient and shortened drug development process. The proposed SolPredictor is designed with the aim of developing a computational model for solubility prediction. The model is based on residual graph neural network convolution (RGNN). The RGNNs were designed to capture long-range dependencies in graph-structured data. Residual connections enable information to be utilized over various layers, allowing the model to capture and preserve essential features and patterns scattered throughout the network. The two largest datasets available to date are compiled, and the model uses a simplified molecular-input line-entry system (SMILES) representation. SolPredictor uses the ten-fold split cross-validation Pearson correlation coefficient R2 0.79±0.02 and root mean square error (RMSE) 1.03±0.04. The proposed model was evaluated using five independent datasets. Error analysis, hyperparameter optimization analysis, and model explainability were used to determine the molecular features that were most valuable for prediction.


Asunto(s)
Desarrollo de Medicamentos , Descubrimiento de Drogas , Solubilidad , Correlación de Datos , Redes Neurales de la Computación
18.
Small Methods ; : e2301434, 2024 Jan 18.
Artículo en Inglés | MEDLINE | ID: mdl-38237086

RESUMEN

Designing a multifunctional electrocatalyst to produce H2 from water, urea, urine, and wastewater, is highly desirable yet challenging because it demands precise Fermi-engineering to realize stronger π-donation from O 2p to electron(e- )-deficient metal (t2g ) d-orbitals. Here a Sr-induced phase transformed ß-FeOOH/α-Ni(OH)2 catalyst anchored on Ni-foam (designated as pt-NFS) is introduced, where Sr produces plenteous Fe4+ (Fe3+ → Fe4+ ) to modulate Fermi level and e- -transfer from e- -rich Ni3+ (t2g )-orbitals to e- -deficient Fe4+ (t2g )-orbitals, via strong π-donation from the π-symmetry lone-pair of O bridge. pt-NFS utilizes Fe-sites near the Sr-atom to break the H─O─H bonds and weakens the adsorption of *O while strengthening that of *OOH, toward hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), respectively. Invaluably, Fe-sites of pt-NFS activate H2 -production from urea oxidation reaction (UOR) through a one-stage pathway which, unlike conventional two-stage pathways with two NH3 -molecules, involves only one NH3 -molecule. Owing to more suitable kinetic energetics, pt-NFS requires 133 mV (negative potential shift), 193 mV, ≈1.352 V, and ≈1.375 V versus RHE for HER, OER, UOR, and human urine oxidation, respectively, to reach the benchmark 10 mA cm-2 and also demonstrates remarkable durability of over 25 h. This work opens a new corridor to design multifunctional electrocatalysts with precise Fermi engineering through d-band modulation.

19.
Adv Sci (Weinh) ; 11(5): e2304120, 2024 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-38030565

RESUMEN

Designing next-generation molecular devices typically necessitates plentiful oxygen-bearing sites to facilitate multiple-electron transfers. However, the theoretical limits of existing materials for energy conversion and information storage devices make it inevitable to hunt for new competitors. Polyoxometalates (POMs), a unique class of metal-oxide clusters, have been investigated exponentially due to their structural diversity and tunable redox properties. POMs behave as electron-sponges owing to their intrinsic ability of reversible uptake-release of multiple electrons. In this review, numerous POM-frameworks together with desired features of a contender material and inherited properties of POMs are systematically discussed to demonstrate how and why the electron-sponge-like nature of POMs is beneficial to design next-generation water oxidation/reduction electrocatalysts, and neuromorphic nonvolatile resistance-switching random-access memory devices. The aim is to converge the attention of scientists who are working separately on electrocatalysts and memory devices, on a point that, although the application types are different, they all hunt for a material that could exhibit electron-sponge-like feature to realize boosted performances and thus, encouraging the scientists of two completely different fields to explore POMs as imperious contenders to design next-generation nanodevices. Finally, challenges and promising prospects in this research field are also highlighted.

20.
Frontline Gastroenterol ; 14(6): 512-520, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37854787

RESUMEN

Inflammatory bowel disease is a complex and debilitating disease which is known to cause mental burden for patients. Even though few studies look at mental health disease in this cohort of patients, there is growing evidence of a correlation between disease activity and prevalence of mental health conditions such as anxiety, depression and post-traumatic stress disorder. In this literature review, the relationship between inflammatory bowel disease and mental health disorders is explored, with an emphasis on recognition, screening and therapeutic options and special considerations for these complex comorbidities. The relationship between medical and psychological disease is not often considered and less well understood and there is a need for further research in these fields. Patients would have much to gain both medically and psychologically from a multidisciplinary approach to this chronic disease association.

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