Electronic properties and collision cross sections of AgOkHm± (k, m = 1-4) aerosol ionic clusters.

Experimental evidence shows that hydroxylated metal ions are often produced during cluster synthesis by atmospheric pressure spark ablation. In this work, we predict the ground state equilibrium structures of AgOkHm± clusters (k and m = 1-4), which are readily produced when spark ablating Ag, using the coupled cluster with singles and doubles (CCSD) method. The stabilization energy of these clusters is calculated with respect to the dissociation channel having the lowest energy, by accounting perturbative triples corrections to the CCSD method. The interatomic interactions in each of the systems have been investigated using the frontier molecular orbital (FMO), natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) methods. Many of the ground states of these ionic clusters are found to be stable, corroborating experimental observations. We find that clusters having singlet spin states are more stable in terms of dissociation than the clusters that have doublet or triplet spin states. Our calculations also indicate a strong affinity of the ionic and neutral Ag atom towards water and hydroxyl radicals or ions. Many 3-center, 4-electron (3c/4e) hyperbonds giving rise to more than one resonance structure are identified primarily for the anionic clusters. The QTAIM analysis shows that the O-H and O-Ag bonds in the clusters of both polarities are respectively covalent and ionic. The FMO analysis indicates that the anionic clusters are more reactive than the cationic ones. Using the cluster structures predicted by the CCSD method, we calculate the collision cross sections of the AgOkHm± family, with k and m ranging from 1 to 4, by the trajectory method. In turn, we predict the electrical mobilities of these clusters when suspended in helium at atmospheric pressure and compare them with experimental measurements.

Assessing the efficacy of aluminum metal clusters Al13 and Al15 in mitigating NO2 and SO2 pollutants: a DFT investigation.

The present investigation delves into the adverse environmental impact of atmospheric pollutant gases, specifically nitrogen dioxide (NO2) and sulfur dioxide (SO2), which necessitates the identification and implementation of effective control measures. The central objective of this study is to explore the eradication of these pollutants through the utilization of aluminum Al13 and Al15 metal clusters, distinguished by their unique properties. The comprehensive evaluation of gas/cluster interactions is undertaken employing density functional theory (DFT). Geometric optimization calculations for all structures are executed using the ωB97XD functional and the Def2-svp basis set. To probe various interaction modalities, gas molecule distribution around the metal clusters is sampled using the bee colony algorithm. Frequency calculations employing identical model chemistry validate the precision of the optimization calculations. The quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) methodologies are applied for the analysis of intermolecular interactions. This research establishes the robust formation of van der Waals attractions between the investigated gas molecules, affirming aluminum metal clusters as viable candidates for the removal and control of these gases.

Prevalence of surgical site infection and risk factors in patients after knee surgery: A systematic review and meta-analysis.

The present systematic review and meta-analysis aimed to determine the prevalence of surgical site infection (SSI) and risk factors in patients after knee surgery. A comprehensive and systematic search was carried out across various international electronic databases, including Scopus, PubMed and Web of Science, as well as Persian electronic databases like Iranmedex and the Scientific Information Database (SID). This search involved the utilization of keywords derived from Medical Subject Headings, such as 'Prevalence', 'Surgical wound infection', 'Surgical site infection' and 'Orthopaedics', spanning from the earliest records up to 1 October 2023. To assess the quality of the included studies, the Appraisal tool for Cross-Sectional Studies (AXIS tool) was utilized. The study encompassed a combined participant pool of 11 028 individuals who underwent knee surgery across seven selected studies. The collective prevalence of SSI in patients who underwent knee surgery, as reported in the seven included studies, was determined to be 3.0% (95% CI: 1.2% to 7.5%; I2 = 96.612%; p < 0.001). The combined prevalence of SSI in patients with DM, as reported in six studies, was 5.1% (95% CI: 1.7% to 14.5%; I2 = 79.054%; p < 0.001). Similarly, the pooled prevalence of SSI in patients with HTN, drawn from four studies, was 1.8% (95% CI: 0.7% to 4.5%; I2 = 63.996%; p = 0.040). Additionally, the collective prevalence of SSI in patients with a history of tobacco use, based on findings from six studies, was 4.8% (95% CI: 1.4% to 15.2%; I2 = 93.358%; p < 0.001). Subgroup analysis was conducted within six studies, categorizing them by two countries, namely China and the USA. These analyses revealed that the prevalence of SSI following knee surgery was 3.0% in China and 2.0% in the USA. It is noteworthy that variations in SSI prevalence across different studies may be attributed to a multitude of factors, particularly varying risk factors among patient populations. To address this issue and mitigate the impact of SSI on knee surgery patients, it is advisable to develop tailored interventions.

Phylogenetic analysis, biofilm formation, antimicrobial resistance and relationship between these characteristics in Uropathogenic Escherichia coli.

BACKGROUND: In the present study, we examine the prevalence of phylogenetic groups, O-serogroups, adhesin genes, antimicrobial resistance, the level of gene expression associated with biofilm formation, and the presence of extended-spectrum beta-lactamase (ESBL) in UPEC strains isolated from both pediatric and adult patients. METHODS: In this cross-sectional study, 156 UPEC isolates were collected from UTI patients. ESBL-producing isolates were detected using the double-disc synergy (DDS) method, and biofilm formation was assessed through a microplate assay. The presence of O-serogroups, adhesion factors and resistance genes, including ESBLs and PMQR genes, was detected by PCR, and isolates were categorized into phylogenetic groups using multiplex PCR. Additionally, the quantitative real-time PCR method was also used to determine the expression level of genes related to biofilm. RESULTS: During the study period, 50.6% (79/156) of the samples were obtained from children, and 49.4% (77/156) were from adults. The highest rate of resistance was to NA (91.7%), while FM (10.9%) had the lowest rate of antibiotic resistance. In addition, 67.9% (106/156) of UPEC isolates were ESBL producers. Most of UPEC isolates belonged to phylogenetic group B2 (37.1%). This study revealed that blaCTX-M and qnrS are widely distributed among UPEC isolates. The mean expression levels of fimA genes were significantly higher in non-biofilm producers than in biofilm producers (p < 0.01). CONCLUSIONS: The high antibiotic resistance rates in this study highlight the significance of local resistance monitoring and investigating underlying mechanisms. Our findings indicate the dominance of phylogroup B2 and group D as the prevailing phylogenetic groups. Consequently, it is imperative to investigate the epidemiological aspects and characterize UPEC isolates across diverse regions and time frames.

Graphene Quantum Dots (GQD)-Mediated dsRNA Delivery for the Control of Fusarium Head Blight Disease in Wheat.

Graphene quantum dots (GQDs), a class of fluorescent carbon materials, have displayed significant potential in various fields such as energy devices, catalysis, sensing, bioimaging, and drug delivery. Because of their extremely small size, generally less than 100 nm, they also have tremendous potential in plant science research, especially for the delivery of nucleic acids, breaking the barrier of cell walls. In this study, we synthesized GQDs with a size range of 2-5 nm, characterized them, and surface-functionalized them with branched polyethylenimine (bPEI). We then used the surface-functionalized GQDs as carriers to deliver double-stranded RNA (dsRNA) that target two growth-and-development-related genes in Fusarium graminearum─the causative organism of the Fusarium head blight disease of wheat. The successful binding of dsRNA to GQDs-bPEIs was demonstrated through gel-shifting assays, showcasing the potential for efficient dsRNA delivery. We designed dsRNAs targeting the MGV1 and RAS1 genes of F. graminearum by using the pssRNAit pipeline, ensuring high specificity and no off-target effects. The coding sequences of the designed dsRAS1 and dsMGV1 were cloned into the L4440 vector and transformed into the Escherichia coli HT115 strain for dsRNA production. Fungal culture analysis revealed that the inclusion of dsRNAs in potato dextrose agar (PDA) media effectively slowed down the growth. Exogenous spraying experiments both in plate cultures and in intact wheat spikes demonstrated that the dsRNA:GQDs-bPEIs treatment was more effective in restricting fungal mycelium growth or the number of infected spikelets compared to naked dsRNA treatment. Our study demonstrates the promising potential of graphene quantum dots as carriers for dsRNA-based fungal disease management in wheat and other crops.

Where you live matters: Area deprivation predicts poor survival and liver transplant waitlisting.

Social determinants of health (SDOH) are important predictors of poor clinical outcomes in chronic diseases, but their associations among the general cirrhosis population and liver transplantation (LT) are limited. We conducted a retrospective, multiinstitutional analysis of adult (≥18-years-old) patients with cirrhosis in metropolitan Chicago to determine the associations of poor neighborhood-level SDOH on decompensation complications, mortality, and LT waitlisting. Area deprivation index and covariates extracted from the American Census Survey were aspects of SDOH that were investigated. Among 15 101 patients with cirrhosis, the mean age was 57.2 years; 6414 (42.5%) were women, 6589 (43.6%) were non-Hispanic White, 3652 (24.2%) were non-Hispanic Black, and 2662 (17.6%) were Hispanic. Each quintile increase in area deprivation was associated with poor outcomes in decompensation (sHR [subdistribution hazard ratio] 1.07; 95% CI 1.05-1.10; P < .001), waitlisting (sHR 0.72; 95% CI 0.67-0.76; P < .001), and all-cause mortality (sHR 1.09; 95% CI 1.06-1.12; P < .001). Domains of SDOH associated with a lower likelihood of waitlisting and survival included low income, low education, poor household conditions, and social support (P < .001). Overall, patients with cirrhosis residing in poor neighborhood-level SDOH had higher decompensation, and mortality, and were less likely to be waitlisted for LT. Further exploration of structural barriers toward LT or optimizing health outcomes is warranted.

Characteristics, outcome, duration of hospitalization, and cycle threshold of patients with COVID-19 referred to four hospitals in Babol City: a multicenter retrospective observational study on the fourth, fifth, and sixth waves.

BACKGROUND: The aim of the present study was to compare the epidemiological patterns of severe acute respiratory syndrome coronavirus 2 (SARS-CoV2) infections, hospitalizations, deaths, and duration of hospitalization during the fourth, fifth and sixth epidemic waves of coronavirus disease 2019 (COVID-19) in Iran. METHODS: A multicenter retrospective observational study was conducted on hospitalized patients in four hospitals in the Babol district of northern Iran. The study periods were during the fourth, fifth, and sixth waves of the epidemic in Iran, (March 2021 to March 2022). A total of 13,312 patients with suspected COVID-19 were included. Patient demographics, medical history, length of hospital stay, and clinical outcomes were obtained from the hospital information system. Data on the cycle threshold (Ct) and SARS-CoV2 variant were collected for SARS-CoV2-positive cases. RESULTS: The highest number of hospitalized patients was reported during the fifth (Delta) wave (5231; 39.3%), while the lowest number of hospitalized patients was reported during the sixth (Omicron) wave (2143; 16.1%). In total, 6459 (48.5%) out of 13,312 hospitalized patients with suspected COVID-19 had a positive rRT-PCR result. The fifth (Delta) wave had the highest number of SARS-CoV2 rRT-PCR-positive hospitalized patients (3573, 55.3%), while the sixth (Omicron) wave had the lowest number (835, 12.9%). Moreover, 238 (3.7%) patients with laboratory-confirmed COVID-19 died. The hospital mortality rate was 6.8% in the fourth (Alpha) wave, which reduced to 2.7 and 3.5% in the fifth (Delta) and sixth (Omicron) waves, respectively (p < 0.001). CONCLUSIONS: This is the most comprehensive study evaluating the epidemiologic characteristics of laboratory-confirmed SARS-CoV2 cases in Iran during the Alpha, Delta, and Omicron waves. The highest number of SARS-CoV2-positive hospitalized patients was in the fifth wave of COVID-19 (dominance of the Delta variant), while the sixth wave (dominance of the Omicron variant) had the lowest number. Comorbidities were similar, and cardiovascular disease, diabetes, kidney disease, and hypertension were the main risk factors in all waves.

Evaluation of Vitamin D Level in Children With Febrile Seizure Referred to Amirkola Children's Hospital, Babol.

Objective. This study aim to evaluate the level of vitamin D with the incidence of febrile seizure. Method. This case-control study was conducted on 90 febrile children referred to Amirkola Children's Hospital from 19 February to 21 August 2021. Febrile children with and without seizures were considered as case and control groups, respectively. Vitamin D, calcium, phosphorus, and alkaline phosphatase were evaluated. Results. The mean level of vitamin D was not significant between the 2 groups (P = .62), but the mean level of alkaline phosphatase was higher in the case group, statistically (P = .04). 46.75% and 15.6% of case group, 28.9% and 26.7% of control group had deficiency and insufficiency levels of vitamin D, respectively (P = .17). Conclusion. In this study the mean level and deficiency of Vitamin D were not significant between the 2 groups. No correlation was also found between Vitamin D levels and the incidence of Febrile Seizure.

EVA and SEBS-MA copolymers incorporated silicone rubber/SEBS blends: improvement of mechanical and thermal properties.

Enhancing the mechanical and thermal properties of Silicone rubber (SR)/SEBS blends using various compatibilizers opens the opportunity for such new blends to meet the market desire. For this purpose, blends with a 1:1 ratio of SR and SEBS are prepared with different amounts of EVA or SEBS-MA copolymers as compatibilizer. Mechanical properties of the blend are enhanced by adding EVA and SEBS-MA. Addition of 6 phr EVA profoundly improves the tensile strength from 7.70 to 10.06 MPa. Thermogravimetric analysis reveals that the presence of compatibilizer can improve the thermal stability of the blend, especially its initial degradation temperature (T5%). T5% of the blend increases from 376 to 390 °C when comprising 6 phr SEBS-MA. Morphology of the blends is investigated using SEM and AFM. Results of the relaxation modulus curves obtained by rubber process analyzer (RPA) demonstrate that the amount of relaxation in the uncured blends is higher than the cured ones. A comparison of the relaxation of the blends indicates that the relaxation modulus of the SEBS-MA compatibilized blends is enhanced more than other blends after curing. Further investigations indicate that the compatibilized blends exhibit higher tear energy and lower compression set.

Tuneable Anisotropic Plasmonics with Shape-Symmetric Conducting Polymer Nanoantennas.

A wide range of nanophotonic applications rely on polarization-dependent plasmonic resonances, which usually requires metallic nanostructures that have anisotropic shape. This work demonstrates polarization-dependent plasmonic resonances instead by breaking symmetry via material permittivity. The study shows that molecular alignment of a conducting polymer can lead to a material with polarization-dependent plasma frequency and corresponding in-plane hyperbolic permittivity region. This result is not expected based only on anisotropic charge mobility but implies that also the effective mass of the charge carriers becomes anisotropic upon polymer alignment. This unique feature is used to demonstrate circularly symmetric nanoantennas that provide different plasmonic resonances parallel and perpendicular to the alignment direction. The nanoantennas are further tuneable via the redox state of the polymer. Importantly, polymer alignment could blueshift the plasma wavelength and resonances by several hundreds of nanometers, forming a novel approach toward reaching the ultimate goal of redox-tunable conducting polymer nanoantennas for visible light.

Evaluation of the antitumor activity of moronecidin (Piscidin)-like peptide in combination with anti-PD-1 antibody against melanoma tumor.

Objectives: Immunotherapy has changed the landscape of oncology over the last decade and has become a standard of care for various cancers. Researchers previously demonstrated that B16-F10 melanoma in C57Bl6 mice is resistant to immune checkpoint inhibitors. The goal of this study was to investigate how anti-PD1 antibodies functioned in combination with a new antimicrobial peptide (AMP) called moronecidin-like peptide (MLP). Materials and Methods: We studied the cytotoxic effect of AMP on the B10-F16 tumor cell line with the MTT experiment. The necrotic and apoptotic cells were determined by Presidium iodide (PI) /Annexin V staining and flow cytometry-based methods. Mice were inoculated subcutaneously with B10-F16 tumor cells in the mammary gland. Each group was sacrificed two weeks after the last injection to examine tumor-specific CD8+ T cell responses using flow cytometry. Results: Annexin V and PI staining assay revealed that MPL significantly induces apoptosis in B16F10 cells. It should be noted that MLP in combination with anti-PD-1 improved antigen-specific T-cell responses synergistically (P=0.01) when compared with respective monotherapy. Furthermore, when compared with the respective monotherapies, combination therapy significantly controlled tumor growth in B10-F16 tumor cells and increased survival rate. Conclusion: Treatments with anti-PD-1 inhibitors alone had only a minor effect on tumor size, whereas combination therapy resulted in significant tumor growth control and increased animal survival. MLP therapy combined with anti-PD-1 antibody improves anti-tumor immune response in addition to inducing tumor cell apoptosis. As a result, the evidence suggests that intratumoral injection of MPL can improve anti-PD-1 antibody antitumor response.

The Reticulon-4 3-bp Deletion/Insertion Polymorphism Is Associated with Structural mRNA Changes and the Risk of Breast Cancer: A Population-Based Case-Control Study with Bioinformatics Analysis.

Breast cancer (BC) is a complex disease caused by molecular events that disrupt cellular survival and death. Discovering novel biomarkers is still required to better understand and treat BC. The reticulon-4 (RTN4) gene, encoding Nogo proteins, plays a critical role in apoptosis and cancer development, with genetic variations affecting its function. We investigated the rs34917480 in RTN4 and its association with BC risk in an Iranian population sample. We also predicted the rs34917480 effect on RTN4 mRNA structure and explored the RTN4's protein-protein interaction network (PPIN) and related pathways. In this case-control study, 437 women (212 BC and 225 healthy) were recruited. The rs34917480 was genotyped using AS-PCR, mRNA secondary structure was predicted with RNAfold, and PPIN was constructed using the STRING database. Our findings revealed that this variant was associated with a decreased risk of BC in heterozygous (p = 0.012), dominant (p = 0.015), over-dominant (p = 0.017), and allelic (p = 0.035) models. Our prediction model showed that this variant could modify RTN4's mRNA thermodynamics and potentially its translation. RTN4's PPIN also revealed a strong association with apoptosis regulation and key signaling pathways highly implicated in BC. Consequently, our findings, for the first time, demonstrate that rs34917480 could be a protective factor against BC in our cohort, probably via preceding mechanisms.

Increasing the Photovoltaic Power of the Organic Solar Cells by Structural Modification of the R-P2F-Based Materials.

CONTEXT: The present study aims to improve the performance of optoelectronics and photovoltaics by constructing an acceptor-donor-acceptor (A-D-A) molecule with a fullerene-free acceptor moiety. The study utilizes malononitrile and selenidazole derivatives to tailor the molecule for enhanced photovoltaic abilities. The study analyzes molecular properties and parameters like charge density, charge transport, UV absorption spectra, exciton binding energies, and electron density difference maps to determine the effectiveness of the tailored derivatives. METHODS: To optimize the geometric structures, the study used four different functionals (B3LYP, CAM-B3LYP, MPW1PW91, and É·B97XD) along with a double zeta valence basis set 6-31G(d, p) basis set. The study compared the results of the tailored derivatives with a reference molecule (R-P2F) to determine improvements in performance. The light harvesting efficiency of the molecules was analyzed by performing simulations in the gas and solvent phases (chloroform) based on the spectral overlap between the solar irradiance and the absorption spectra of the molecules. The open-circuit voltage (VOC) of each molecule was also analyzed, representing the maximum voltage that can be obtained from the cell under illuminated conditions. The findings indicated that the M1-P2F designed derivative is a more effective, with energy gap of 2.14 eV, and suitable candidate for non-fullerene organic solar cell application, based on various analyses such as power conversion efficiency, quantum chemical reactivity parameters, and electronic features.

Soft Electromagnetic Vibrotactile Actuators with Integrated Vibration Amplitude Sensing.

Soft vibrotactile devices have the potential to expand the functionality of emerging electronic skin technologies. However, those devices often lack the necessary overall performance, sensing-actuation feedback and control, and mechanical compliance for seamless integration on the skin. Here, we present soft haptic electromagnetic actuators that consist of intrinsically stretchable conductors, pressure-sensitive conductive foams, and soft magnetic composites. To minimize joule heating, high-performance stretchable composite conductors are developed based on in situ-grown silver nanoparticles formed within the silver flake framework. The conductors are laser-patterned to form soft and densely packed coils to further minimize heating. Soft pressure-sensitive conducting polymer-cellulose foams are developed and integrated to tune the resonance frequency and to provide internal resonator amplitude sensing in the resonators. The above components together with a soft magnet are assembled into soft vibrotactile devices providing high-performance actuation combined with amplitude sensing. We believe that soft haptic devices will be an essential component in future developments of multifunctional electronic skin for future human-computer and human-robotic interfaces.

Gas-Phase Interaction of CO, CO2, H2S, NH3, NO, NO2, and SO2 with Zn12O12 and Zn24 Atomic Clusters.

Atmospheric pollutants pose a high risk to human health, and therefore it is necessary to capture and preferably remove them from ambient air. In this work, we investigate the intermolecular interaction between the pollutants such as CO, CO2, H2S, NH3, NO, NO2, and SO2 gases with the Zn24 and Zn12O12 atomic clusters, using the density functional theory (DFT) at the meta-hybrid functional TPSSh and LANl2Dz basis set. The adsorption energy of these gas molecules on the outer surfaces of both types of clusters has been calculated and found to have a negative value, indicating a strong molecular-cluster interaction. The largest adsorption energy has been observed between SO2 and the Zn24 cluster. In general, the Zn24 cluster appears to be more effective for adsorbing SO2, NO2, and NO than Zn12O12, whereas the latter is preferable for the adsorption of CO, CO2, H2S, and NH3. Frontier molecular orbital (FMO) analysis showed that Zn24 exhibits higher stability upon adsorption of NH3, NO, NO2, and SO2, with the adsorption energy falling within the chemisorption range. The Zn12O12 cluster shows a characteristic decrease in band gap upon adsorption of CO, H2S, NO, and NO2, suggesting an increase in electrical conductivity. Natural bond orbital (NBO) analysis also suggests the presence of strong intermolecular interactions between atomic clusters and the gases. This interaction was recognized to be strong and noncovalent, as determined by noncovalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses. Overall, our results suggest that both Zn24 and Zn12O12 clusters are good candidate species for promoting adsorption and, thus, can be employed in different materials and/or systems for enhancing interaction with CO, H2S, NO, or NO2.

Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations.

We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH4, CO, CO2, NO, NO2, SO2, as well as H2O and Agn (n = 1-22) or Aun (n = 1-20) atomic clusters. The optimized geometries of all the systems investigated in our study were determined using density functional theory (DFT) with M06-2X functional and SDD basis set. The PNO-LCCSD-F12/SDD method was used for more accurate single-point energy calculations. Compared to their isolated states, the structures of the Agn and Aun clusters undergo severe deformations upon adsorption of the gaseous species, which become more significant as the size of the clusters decreases. Considering that, in addition to adsorption energy, we have determined the interaction and deformation energy of all the systems. All our calculations consistently show that among the gaseous species examined, SO2 and NO2 exhibit a higher preference for adsorption on both types of clusters, with a slightly higher preference for the Ag clusters compared to the Au clusters, with the SO2/Ag16 system exhibiting the lowest adsorption energy. The type of intermolecular interactions was investigated through wave function analyses, including natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM), showing that NO2 and SO2 are chemisorbed on the Agn and Aun atomic clusters, whereas the other gas molecules exhibit a much weaker interaction with them. The reported data can be used as input parameters for molecular dynamics simulations to study the selectivity of atomic clusters towards specific gases under ambient conditions, as well as to design materials that take advantage of the studied intermolecular interactions.

Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca12O12 Nanocages: An Intuition from DFT.

The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, the incorporation of functionalized and pristine nanostructures for cancer therapy offers substantial prospects to curb the persistent problems of ineffective drug administration and delivery to target sites. The potential of pristine (Ca12O12) and formyl (-CHO)- and amino (-NH2)-functionalized (Ca12O12-CHO and Ca12O12-NH2) derivatives as efficient nanocarriers for 5-fluorouracil (5FU) was studied at the B3LYP-GD3(BJ)/6-311++G(d,p) theoretical level in two electronic media (gas and solvent). To effectively account for all adsorption interactions of the drug on the investigated surfaces, electronic studies as well as topological analysis based on the quantum theory of atoms in molecules (QTAIM) and noncovalent interactions were exhaustively utilized. Interestingly, the obtained results divulged that the 5FU drug interacted favorably with both Ca12O12 and its functionalized derivatives. The adsorption energies of pristine and functionalized nanostructures were calculated to be -133.4, -96.9, and -175.6 kcal/mol, respectively, for Ca12O12, Ca12O12-CHO, and Ca12O12-NH2. Also, both topological analysis and NBO stabilization analysis revealed the presence of interactions among O3-H32, O27-C24, O10-C27, and N24-H32 atoms of the drug and the surface. However, 5FU@Ca12O12-CHO molecules portrayed the least adsorption energy due to considerable destabilization of the molecular complex as revealed by the computed deformation energy. Therefore, 5FU@Ca12O12 and 5FU@Ca12O12-NH2 acted as better nanovehicles for 5FU.

A Multiple-Center, Retrospective Study of Characteristics and Outcomes of Hospitalized COVID-19 Patients with Cardiovascular Disease in North Iran.

Background: In this retrospective study, we investigated the outcomes and demographic characteristics of COVID-19 patients with and without a history of CVD. Methods: This large retrospective, multicenter study was performed on inpatients with suspected COVID-19 pneumonia who were admitted across four hospitals in Babol, Northern Iran.Demographic data, clinical data, and cycle threshold value (Ct) results of Real Time PCR were obtained. Then, participants were divided into two groups: (1) cases with CVDs, (2) cases without CVDs. Results: A total of 11097 suspected COVID-19 cases with a mean ± SD age of 53 ±25.3 (range: 0 to 99) years were involved in the present study. Out of whom 4599 (41.4%) had a positive RT-PCR result. Of those, 1558 (33.9%) had underlying CVD. Patients with CVD had significantly more co-morbidities such as hypertension, kidney disease, and diabetes. Moreover, 187 (12%) and 281 (9.2%) of patients with and without CVD died, respectively. Also, mortality rate was significantly high among the three groups of Ct value in patients with CVD, with the highest mortality in those with Ct between 10 and 20 (Group A = 19.9%). Conclusions: In summary, our results highlight that CVD is a major risk factor for hospitalization and the severe consequences of COVID-19. Death in CVD group is significantly higher compared to non-CVD. In addition, the results show that age-related diseases can be a serious risk factor for the severe consequences of COVID-19.

Non-contiguous multilevel spinal tuberculosis: A case report of unusual spinal tuberculosis resembling spinal metastasis.

Spinal tuberculosis (TB) is diagnostically challenging, particularly in atypical forms. Non-contiguous multilevel spinal TB (NMLST) is a rare presentation of spinal TB, mimicking spinal malignancies. We reported an unusual NMLST case with a paraspinal and epidural abscess in a young patient with misleading clinical and imaging presentations.