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A robust method of hazardous metal ion removal from an aqueous environment involves the use of chelating agents, such as ethylenediaminetetraacetic acid (EDTA). Here, we focus on mercury (Hg2+) uptake by EDTA using both molecular dynamics and density functional theory simulations. Our results indicate that the deprotonation of the EDTA carboxylate groups improves the localization of negative charge on the deprotonated sites. This mechanism facilitates charge transfer between the metal ions and EDTA, and provides a stronger and more stable EDTA–Hg2+ complex formation improving the efficiency of the chelation process. The best metal removal conditions are achieved using the fully deprotonated form of EDTA, which naturally occurs at pH levels above 3. [ABSTRACT FROM AUTHOR]

Background: Asthma has become the most common chronic condition among children in recent decades. Environmental factors, including food, drive its rise. Sweetened beverages are a staple of children's diets and cause various health issues. Therefore, this research aims to evaluate the association of all types of high fructose beverages with asthma in children. Method: We assessed observational studies published before November 2023, obtained from PubMed, Scopus, and Web of Science. The quality of articles was assessed by using the Newcastle-Ottawa Scale. Studies with a pediatric population under 18 years that indicate the association between all kinds of beverages containing high fructose and asthma and evaluated risk estimates with 95% confidence intervals were included. We also followed Preferred Reporting Items for Systematic Reviews and Meta-analyses (PRISMA). Results: In the final analysis, we included eleven studies with 164,118 individuals. Twenty-one effect sizes indicated a significant positive association between sugar-sweetened beverages (SSBs) consumption and odds of asthma (OR: 1.28; 95% CI: 1.15–1.42; Pvalue < 0.001). Three effect sizes showed that total excess free fructose (tEFF) intake increases children's asthma odds by 2.7 times (pooled OR: 2.73; 95% CI: 1.30–5.73; Pvalue =0.008). However, five effect sizes in 100% fruit juice failed to show statically association with asthma prevalence in children (pooled OR: 1.43; 95%CI: 0.91–2.23; Pvalue =0.12). Conclusion: In summary, SSB and tEFF raised asthma probabilities. No relationship was found between fruit juice and asthma in children and adolescents. We need more cohort studies with correct age selection to identify the precise link. [ABSTRACT FROM AUTHOR]

Removal of CO2 from air is one of the key human challenges in battling global warming. SIFSIX-3-Cu is a promising metal–organic framework (MOF) suggested for carbon capture even at low CO2 concentrations. However, the impact of humidity on its performance in direct air capture (DAC) is poorly understood. To evaluate the MOF performance for DAC application under humid conditions, we investigate the adsorption of H2O, CO2, and N2 using density functional theory (DFT), grand canonical Monte Carlo (GCMC), and molecular dynamics (MD) simulations. The simulation results show a higher tendency of SIFSIX-3-Cu towards H2O adsorption rather than CO2 (and N2). The results agree with the adsorption isotherms for the pure compounds from the Sips model. The extended Sips model shows 1.34 mmol g−1 CO2 adsorption at the atmospheric pressure and 298 K for the CO2/N2 mixture containing 400 ppm CO2, and low CO2 adsorption (less than 0.75 mmol g−1) at a low relative humidity (RH) of 20%. This finding highlights the efficiency of SIFSIX-3-Cu for DAC in dry air and the negative impact of humidity on the CO2 selective adsorption. Therefore, we suggest to consider the impairing of humidity effects when designing a SIFSIX-3-Cu-based CO2 separation process and removal of any water vapor before introduction of the air to SIFSIX-3-Cu. [ABSTRACT FROM AUTHOR]

Objective: Cervical cancer, the most common reproductive system cancer being women, is the fourth leading cause of cancer-related deaths. The use of mesenchymal stem cells (MSCs) for treating various diseases is being studied, but their use in cervical cancer has not been well explored. In this study we study investigated the effect of adipose tissue-derived MSCs on the apoptosis and proliferation of peripheral blood mononuclear cells (PBMCs) in co-culture with the HeLa cell line. MSCs were isolated from adipose tissue and then co-cultured with PBMCs, and HeLa cells at different time points (24, 48, and 72 hours). Materials and Methods: The effect of MSC cells on proliferation, apoptosis, and gene expression of the cytokines tumor necrosis factor alpha (TNF-α), transforming growth factor beta (TGF-β), interleukin (IL)-4, IL-2, and interferon-γ in PBMCs cultured together with HeLa cells was investigated using flow cytometry and real-time polymerase chain reaction (PCR), respectively. Results: Flow cytometry showed that co-culture of PBMCs/MSCs/HeLa significantly increased the proliferation of PBMCs at different time points, with a p-value of 0.0022. In addition, MSCs significantly decreased apoptosis of PBMCs in co-culture with HeLa at 48 h. the p-value was 0.0022. Real-time PCR showed that the expression of TGF-β in PBMCs/MSCs/HeLa co-culture increased after 24 h, with a p-value of 0.006. Conclusion: These data showed that adipose-derived MSCs can stimulate the proliferation and survival of PBMCs and enhance the apoptosis of HeLa cells, indicating their potential as immunomodulatory therapy for cervical cancer cells. However, further research is required to fully understand the underlying mechanisms and optimize therapeutic approaches involving PBMCs and MSCs. [ABSTRACT FROM AUTHOR]

Some earlier studies reported higher risk of COVID-19 mortality in patients with vitamin D deficiency, while some others failed to find such as association. Due to inconsistences between earlier meta-analyses and needs for an updated study, we conducted current systematic review and meta-analysis on the association between vitamin D status and risk of COVID-19 in-hospital mortality among observational studies. We searched PubMed, Scopus and Web of Science up to 27 July 2021. We conduct our systematic review and meta-analysis in according to PRISM statement. Two authors independently screened studies and extracted data from the relevant ones. All types of observational studies about the association between vitamin D status and in hospital COVID-19 mortality were included. Data was pooled using a random-effect model. P-values ˂ 0.05 was assumed as statistically significant. We identified 13 observational studies. Pooling 9 studies which categorized vitamin D level, a significant positive relationship was found between vitamin D deficiency and risk of COVID-19 in-hospital mortality (Odds Ratio (OR): 2.11; 95% Confidence Interval (CI): 1.03, 4.32). All subgroup analyses also showed significant relationship between vitamin D deficiency and risk of COVID-19 in-hospital mortality. In the other analysis, pooling data from 5 studies in which vitamin D level was entered as a continues variable, we found an inverse significant association between each unit increment in serum vitamin D concentrations and risk of COVID-19 in-hospital mortality (OR: 0.94; 95% CI: 0.89, 0.99). We found a significant direct association between vitamin D deficiency and elevated risk of COVID-19 in-hospital mortality. Moreover, each unit increment in serum vitamin D levels was associated to significant reduction in risk of COVID-19 mortality. Further prospective studies are needed to confirm our findings. [ABSTRACT FROM AUTHOR]

Anhydrous ferrous (II) oxalate (AFO) outperforms its hydrated form when used as an anode material in Li-ion batteries (LIBs). With the increasing interest in Na-ion batteries (NIBs) in mind, we examine the potential of AFO as the anode in NIBs through first principles calculations involving both periodic and non-periodic structures. Our analysis based on periodic (non-periodic) modeling scheme shows that the AFO anode generates a low reaction potential of 1.22 V (1.45 V) in the NIBs, and 1.34 V (1.24 V) in the LIBs, which is much lower than the potential of NIBs with mixed oxalates. The conversion mechanism in the underlying electrochemical process involves the reduction of Fe 2 + with the addition of Na or Li. Such conversion electrodes can achieve high capacities through the Fe 2 + valence states of iron. [ABSTRACT FROM AUTHOR]

Background: Quercetin is a flavonoid having anti-cancer properties; however, it has low stability, insufficient bioavailability, and poor solubility. This study aimed to load quercetin on nanoliposomes to enhance its efficiency against SW48 colorectal cancer cells. The cytotoxicity of free-quercetin and quercetin-loaded nanoliposomes on the expression of the epidermal growth factor receptor (EGER) gene was investigated. Methods: This present in vitro study was conducted at Yasuj University of Medical Sciences (Yasuj, Iran) in 2021. In this in vitro study, the lipid thin-film hydration method was used to synthesize quercetin-loaded liposomes. Additionally, high-performance liquid chromatography (HPLC) analyses, dynamic light scattering (DLS), and transmission electron microscopy (TEM) investigations were used to characterize nanomaterials. Following that, MTT, flow cytometry, and real-time PCR were used to investigate the cytotoxicity of quercetin-loaded liposomes on the colorectal cancer cells SW48 cell line, the incidence of apoptosis, and the expression of the EGFR gene in these cells. Statistical analysis was performed using the SPSS (version 26.0), and the graphs were created with the GraphPad Prism version 8.4.3. P<0.05 was considered statistically significant. Results: The nanoparticles were spherical, homogenous, and 150±10 nm in size. According to HPLC, Quercetin had a 98% loading capacity. Although both free quercetin and quercetin-loaded liposomes indicated significant cytotoxicity against cancer cells (P<0.001), the combined form was significantly more active (P=0.008). 50 µg/mL of this compound reduced the viability of SW48 cells by more than 80% (IC50: 10.65 µg/mL), while the viability of cells treated with free quercetin was only 66% (IC50: 18.74 µg/mL). The apoptosis was nearly doubled in the cells treated with quercetin-loaded nanoliposomes compared to free quercetin (54.8% versus 27.6%). EGFR gene expression, on the other hand, was significantly lower in cells treated with quercetin-loaded liposomes than the quercetin alone (P=0.006). Conclusion: When combined with nanoliposomes, quercetin had greater anti-proliferative, apoptotic, and anti-EGFR expression than free quercetin. [ABSTRACT FROM AUTHOR]

B lymphocytes play a vital role in the human defense against viral infections by producing specific antibodies. They are also critical for the prevention of infectious diseases by vaccination, and their activation influences the efficacy of the vaccination. Since the beginning of coronavirus disease 2019 (COVID-19), which became the main concern of the world health system, many efforts have been made to treat and prevent the disease. However, for the development of successful therapeutics and vaccines, it is necessary to understand the interplay between severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of COVID-19, and the immune system. The innate immune system provides primary and nonspecific defense against the virus, but within several days after infection, a virus-specific immune response is provided first by antibody-producing B cells, which are converted after the resolution of disease to memory B cells, which provide long-term immunity. Although a failure in B cell activation or B cell dysfunction can cause a severe form of the disease and also lead to vaccination inefficiency, some individuals with B cell immunodeficiency have shown less production of the cytokine IL-6, resulting in a better disease outcome. In this review, we present the latest findings on the interaction between SARS-CoV-2 and B lymphocytes during COVID-19 infection. [ABSTRACT FROM AUTHOR]

The present work is devoted to probing the molecular interaction of N,N',N'-triethylenethiophosphoramide (thioTEPA) with human serum albumin (HSA) using UV-visible and fluorescence spectroscopies. Further, molecular dynamics and molecular docking simulations were used to investigate the binding site of thioTEPA. The outcomes of the spectroscopic observations and also the Stern-Volmer and van't Hoff equations were employed to determine the binding thermodynamic parameters. It was found out that the interaction of thioTEPA with HSA is enthalpy driven through a quenching mechanism that is both static and dynamic at domain I of HSA. No significant changes in the local and overall secondary structure, polarity, and hydrophobicity of HSA were observed. The low values of binding free energies and binding constants are evidence for necessary high dosage of thioTEPA in chemotherapies. These results may be attributed to the spherical geometry and steric hindrance of the free vibrating aziridinyl groups of thioTEPA. Key words: human serum albumin, thioTEPA, fluorescence spectroscopy, molecular dynamics simulation, docking. Resume: Les presents travaux ont pour objectif d'examiner l'interaction moleculaire entre le N,N',N'- triethylenethiophosphoramide (thioTEPA) avec l'albumine serique humaine (HSA) a l'aide de la spectroscopie UV-visible et de la spectroscopie par fluorescence. Nous avons egalement explore le site de liaison du thioTEPA par le biais de la simulation de la dynamique moleculaire et de la simulation interactive de reactions chimiques. Les resultats tires des observations spectroscopiques et des equations de SternVolmer et de van't Hoff ont servi a determiner les parametres thermodynamiques de liaison. Nous avons decouvert que l'interaction entre le thioTEPA et la HSA est gouvernee par l'enthalpie et procede selon un mecanisme d'extinction, tant statique que dynamique, au domaine I du HSA. Nous n'avons observe aucun changement notable de la structure secondaire locale et globale, ni de la polarite ou de l'hydrophobicite de la HSA. Les faibles valeurs des energies libres d'association et des constantes d'association montrent la necessite d'utiliser des doses elevees de thioTEPA en chimiotherapie. Ces resultats pourraient etre attribuables a la geometrie spherique et a l'encombrement sterique des groupements aziridinyles du thioTEPA en oscillation libre. [Traduit par la Redaction] Mots-cles : albumine serique humaine, thioTEPA, spectroscopie par fluorescence, simulation de la dynamique moleculaire, simulation interactive de reactions chimiques., Introduction Plasma proteins play an important role in transportation and deposition of substances such as fatty acids, hormones, and medicinal drugs in the circulatory system. Therefore, it is important to [...]

Background: Schizophrenia is a disease of the nervous system, and immune system disorders can affect its pathogenesis. Activation of microglia, proinflammatory cytokines, disruption of the blood-brain barrier due to inflammation, activation of autoreactive B cells, and consequently the production of autoantibodies against system antigens are among the immune processes involved in neurological diseases. Interleukin-32 (IL-32) is a proinflammatory cytokine that is essential in activating innate and adaptive immune responses. This study aimed to measure the serum level of IL-32 as well as the frequency of autoantibody positivity against several nervous system antigens in patients with schizophrenia. Material and Methods: This study was conducted on 40 patients with schizophrenia and 40 healthy individuals in the control group. Serum IL-32 levels were measured by ELISA. The frequency of autoantibodies against Hu, Ri, Yo, Tr, CV2, amphiphysin, SOX1, Zic4, ITPR1, CARP, glutamic acid decarboxylase GAD, recoverin, titin, and ganglioside antigens was measured by the indirect immunofluorescence method. Results: Serum IL-32 levels in patients with schizophrenia were significantly higher compared to the control group. The frequency of autoantibodies against GAD and RI antigens in patients with schizophrenia was significantly higher than in the control group. Autoantibodies were positive in 8 patients for GAD antigen and 5 patients for RI antigen. Autoantibodies were also positive in 2 patients for CV2, 1 patient for Hu, and 1 patient for CARP. Negative results were reported for other antigens. Conclusion: Our findings suggest that elevated the serum IL-32 level and autoantibodies against GAD and RI antigens may be a reflection of immune system dysregulation in patients with schizophrenia. [ABSTRACT FROM AUTHOR]

Reduction-oxidation (redox) reactions that transfer conduction electrons from the anode to the cathode are the fundamental processes responsible for generating power in Li-ion batteries. Electronic and microstructural features of the cathode material are controlled by the nature of the redox orbitals and how they respond to Li intercalation. Thus, redox orbitals play a key role in performance of the battery and its degradation with cycling. We unravel spectroscopic descriptors that can be used to gain an atomic-scale handle on the redox mechanisms underlying Li-ion batteries. Our focus is on X-ray Compton Scattering and Positron Annihilation spectroscopies and the related computational approaches for the purpose of identifying orbitals involved in electrochemical transformations in the cathode. This review provides insight into the workings of lithium-ion batteries and opens a pathway for rational design of next-generation battery materials. [ABSTRACT FROM AUTHOR]

We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li 0 and Li + intercalation in FOD yields similar results. Our analysis indicates that fully dehydrated ferrous oxalate is a more promising anodic material with higher electrochemical stability: it carries 20 % higher theoretical Li storage capacity and a lower voltage (0.68 V at the PBE/cc-pVDZ level), compared to its hydrated (2.29 V) or partially hydrated (1.43 V) counterparts. [ABSTRACT FROM AUTHOR]

Statement of the Problem: Streptococcus mutans, Streptococcus sanguinis, and Streptococcus salivarius are most common etiologic bacteria for dental caries. Different sizes of gold nanoparticles may have different antibacterial effects on these species. Purpose: This study aimed to compare the antibacterial effect of chlorhexidine and three sizes of gold nano particles (25, 60, 90nm) against clinical and standard strains of Streptococcus mutans, Streptococcus sanguinis, and Streptococcus salivarius. Materials and Method: In this cross-sectional study, the specimens were collected from 75 children aged 3-5 years old. Antibacterial effect of chlorhexidine and three sizes of gold nano particles (25, 60, 90nm) were investigated by evaluating the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) against three bacterial strains. Results: The MIC and MBC of gold nanoparticles with different sizes against Streptococcus mutans, Streptococcus sanguinis, and Streptococcus salivarius were statistically different. The MIC and MBC of smaller gold nano particles (25nm) were significantly lower (p<0.001) than larger ones. Patient-derived bacteria had significantly higher values of MIC and MBC in comparison to standard species (p<0.001). Conclusion: The results of this study confirmed the significant size-dependency of gold nano particles for antibacterial activity. As the size of gold nano particles decrease, the antibacterial properties enhance. [ABSTRACT FROM AUTHOR]

We discuss the characteristic factors that determine the electrochemical potentials in a metal-organic framework used as cathode for Li-ion batteries via density functional theory-based simulations. Our focus is on MIL-101(Fe) cathode material. Our study gives insight into the role of local atomic environment and structural deformations in generating electrochemical potential. [ABSTRACT FROM AUTHOR]

Organic aerosols (OAs) comprise 20–90 w% of atmospheric aerosols. While they have some positive impacts (e.g. acting as precipitation nuclei), they can pose some negative impacts on human health. The health impacts range from pulmonary inflammation to suppression of defense mechanisms, cancer and death. To understand how OA components can affect human body, this study employed a combination of in silico techniques: molecular docking, quantum chemical analysis of interactions, thermodynamics and kinetics of the reaction of OA components with DNA and oxidative stress mechanism, in addition to theoretical evaluation of their absorption, distribution, metabolism and excretion (ADME) properties. As OAs contain many components, this study just focused on benzo[a]pyrene (BaP), benzo[a]pyrene diol epoxide (BPDE), the cyclopentanoperhydrophenanthrene (CPPP) sterane, 2,6-dimethyl-1,4-benzoquinone (DMBQ), hopane (HOP), 9,10-phenanthrenequinone (PQ), and an OA model (fulvic acid; FA), which are all known for their negative health impacts. According to the ADME predictions, the low bioavailability of FA would limit its negative impacts. However, the ADME estimations and docking simulations suggested that BPDE, DMBQ and PQ have significant impact in affecting human health negatively: they can be feasibly distributed throughout human body by human serum albumin, they can likely permeate cell membranes, the blood–brain barrier and the gastrointestinal tract, and they show higher DNA binding efficiencies compared to the other OA components. Based on the quantum chemical calculations, BPDE, DMBQ and PQ can interact with the adenosine nucleobases of DNA, but they cannot directly form DNA adducts because of the nonspontaneous and kinetically infeasible nature of the corresponding reaction routes. Similarly, they cannot directly cause oxidative stress. However, in reference to the experimental evidence offered by earlier studies, their metabolites can result in both oxidative stress and carcinogenicity. [ABSTRACT FROM AUTHOR]

This study focuses on the dynamics of the reaction of CH (X2Π) radicals with O2 (X3Σg−) in the presence of N2, as the bath gas molecule. A general description of the reaction mechanism was investigated by employing molecular dynamics simulations with an implanted reactive force field under a realistic system that could account for both reactive and nonreactive collisions. This tool helped to provide an initial guess for the reaction mechanism to unravel some information about the potential reaction paths and secondary products. The initial guess was used to explore the detailed reaction mechanism quantum mechanically over the lowest doublet and quadruplet surfaces at the single‐reference level of CCSD(T)/aug‐cc‐pVTZ and the multireference level of CASPT2/aug‐cc‐pVTZ. The theoretical bimolecular reaction rate constants were computed by solving a master equation over the lowest doublet single‐ and multireference potential energy surfaces. The calculated rate constant for loss of the reactants and formation of the HCO and CO products declared noticeable agreement with the available experimental rate constants. HCO, CO, and CO2 are identified as the main products along with the following single‐reference (multireference)‐based product branching ratios at 450 K: [triangular 1CO2 + 2H and linear 1CO2 + 2H]: 69.1% (79.3%); 1CO + 2OH: 18.2% (15.0%); 2HCO + 3O: 12.7% (5.7%). Both single‐ and multireference calculations demonstrated reliable chemical kinetics results, in the context of the available experimental rate constants and resulted in fair agreement with the experimentally reported branching ratios. [ABSTRACT FROM AUTHOR]

The present study aimed at prediction of the psychological welfare according to defensive mechanisms and coping strategies in people with positive HIV. The study was correlational. The population of the study included all people with diagnosis of positive HIV repering in Psychological Counseling Center in Shiraz University of Medical Sciences in 1393, that 100 people were selected for available sampling. Tools used in this research were defense style questionnaire (Andrews, Singh, & Bond, 1993). Reifs Psychological welfare questionnaire, and Parker and Andlers1 coping strategies questionnaire (1990). The obtained results from these questionnaires were analyzed by Pearson correlation and regression. The results indicated that psychological welfare had a positive and significant relation with problem-focused strategies and developed defense style. It had a negative and significant relation with avoidant coping strategies, undeveloped defense style, and neurotic defense style. However, it had no significant relation with emotion-focused coping strategies. In addition, only neurotic defense style had the predictive power of psychological welfare. Furthermore, problem-focused and avoidant coping strategies have the predictive power of psychological welfare in these patients. [ABSTRACT FROM AUTHOR]

Background: Pre-eclampsia is a major cause of maternal and perinatal mortality and morbidity, especially in low-income and middle-income countries One way to manage this disease is to use Mobile Health. Objective: The purpose of this study is to systematically investigate the effectiveness of mHealth in the management of Preeclampsia. Material and Methods: A search was performed using the main keywords " Mobile Health ", and " Preeclampsia " and their synonyms in Web of Science, PubMed, and Scopus databases until September 9, 2022. The original articles published in English that dealt with the " effect of using mHealth on the Management of patients with Preeclampsia " were included in the study and their characteristics were examined. Results: Finally, 7 articles were included from the 308 articles found in the initial search stage, which examined patients' management using mobile health. Five studies (71.42%) considered mobile health to be effective in increasing blood pressure control. Other studies also found the use of mobile health in Diagnosis and prognosis (n=1) and Reduction of preeclampsia (n=1) were considered effective. Also, some studies showed that the use of mobile health for blood pressure and symptom monitoring in antenatal care for high-risk women is associated with lower costs compared to conventional care. Conclusion: The use of mobile health effectively controls the disease and promotes management in Preeclampsia patients. It is suggested that mobile health tools and capabilities be used more widely in providing services to the community with Preeclampsia. [ABSTRACT FROM AUTHOR]