Search Results (1,050)

Gd(III)-Gd(III) exchange interactions are central to a number of applications, such as the magnetocaloric effect or single molecule magnetism. Broken-symmetry density functional theory is the most widely used computational technique for these calculations, yet no comprehensive benchmark has been established. Here, we present the computational analysis of 27 binuclear Gd(III) compounds in comparison to experimental data and propose a best-practice workflow. We encourage the explicit treatment of scalar relativistic effects and the use of a combination of hybrid functionals with different amounts of exact exchange. Furthermore, we investigated this testbed for structure-property relationships and demonstrated the use of the recommended methodology on two tetranuclear Gd(III) clusters. Full article

Background: Acute myocarditis is characterized by heterogeneous inflammatory myocardial involvement, and cardiac magnetic resonance (CMR)-derived late gadolinium enhancement (LGE) is an important marker of myocardial injury. However, the relationship between systemic inflammatory burden and quantitative CMR-defined myocardial involvement remains insufficiently characterized. We aimed to evaluate the association between inflammatory indices, particularly the systemic inflammation response index (SIRI), and the presence and extent of LGE in patients with acute myocarditis. Methods: This retrospective single-center observational cohort study included clinically suspected acute myocarditis patients who underwent CMR within 4 weeks of symptom onset. Patients were classified according to the presence or absence of LGE on CMR. Inflammatory indices, including the SIRI, systemic immune–inflammation index (SII), multi-inflammatory indices (MII-I and MII-II), and stress hyperglycemia ratio (SHR), were calculated from admission laboratory parameters. Receiver operating characteristic (ROC) analysis, logistic regression, linear regression, and hurdle Poisson regression analyses were performed. Results: LGE was present in 62 patients (36.5%). Patients with LGE demonstrated significantly higher inflammatory markers and inflammatory index values. Among all evaluated biomarkers, the SIRI demonstrated the highest discriminatory performance for LGE detection (AUC: 0.944, 95% CI: 0.897–0.973; cut-off > 1.33; sensitivity 93.5%; specificity 85.2%; p < 0.001). In multivariable logistic regression analysis, the SIRI remained independently associated with LGE presence (OR: 4.538, 95% CI: 2.570–8.011; p < 0.001). The SIRI was also independently associated with both log-transformed LGE percentage and the number of involved myocardial segments. Conclusions: Higher SIRI levels were associated with both the presence and extent of CMR-defined myocardial involvement in patients with acute myocarditis and may reflect the burden of early inflammatory myocardial injury. However, these findings should be interpreted cautiously given the retrospective single-center design and require confirmation in larger prospective multicenter studies before potential clinical application. Full article

Background/Objectives: Contrast-enhanced (CE) breast MRI is highly sensitive for evaluating breast cancer extent and response to neoadjuvant therapy (NAT) but requires intravenous administration of gadolinium-based contrast agents (GBCA), increasing cost, time, patient discomfort, and health concerns. This study explored the feasibility of reducing GBCA use in treatment monitoring using a deep learning (DL) model to synthesize CE-MRI from non-contrast MRI. Methods: This IRB-approved retrospective pilot study evaluated women with breast cancer enrolled in an ongoing trial using serial MRI to monitor NAT prior to surgery. A pre-trained DL model was used to synthesize CE-MRI from T1-, T2-, and diffusion-weighted MRI. Changes in tumor volume at early (post-1-cycle NAT) and mid-treatment were measured on synthetic and acquired CE-MRI. Performance for predicting residual cancer burden (RCB) class 0/1 was evaluated using AUC and compared with DeLong’s test. Results: 27 women were included in the study (median age, 47 years [range = 28–75]); 14 (52%) achieved RCB class 0 and six (22%) achieved class 1. Synthetic CE-MRI-derived tumor volumes showed strong correlation with those from acquired CE-MRI at pre-treatment ($\rho$ = 0.92, p < 0.001) and early treatment ($\rho$ = 0.83, p < 0.001), but lower agreement at mid-treatment ($\rho$ = 0.57, p = 0.002). Change in tumor volume on synthetic CE-MRI was numerically similar to acquired CE-MRI for predicting RCB class 0/1 vs. 2/3 at both early (AUC = 0.84 vs. 0.86, p = 0.83) and mid-treatment (AUC = 0.73 vs. 0.75, p = 0.80). Conclusions: Synthetic CE-MRI demonstrates preliminary feasibility as a non-contrast surrogate for predicting favorable outcomes (RCB class 0/1) in this pilot study, but inconsistencies in tumor volume measurement vs. acquired CE-MRI warrant further model refinement and validation. Full article

Background: Myocardial fibrosis is an important pathological feature of hypertrophic cardiomyopathy (HCM) and is associated with ventricular arrhythmias, disease progression, and adverse clinical outcomes. Cardiovascular magnetic resonance (CMR) with late gadolinium enhancement (LGE) is the reference non-invasive technique for myocardial fibrosis assessment; however, its availability may be limited. Global longitudinal strain (GLS) derived from transthoracic echocardiography (TTE) has emerged as a sensitive marker of myocardial dysfunction and may provide complementary information regarding myocardial involvement. Aim: The aim of our study was to evaluate the diagnostic value of transthoracic echocardiography (TTE) with 2D global longitudinal strain (GLS) to detect the degree of myocardial fibrosis (LGE) in patients with LV hypertrophy (LVH). Methods: A total of 95 consecutive patients referred for cardiovascular magnetic resonance (CMR) because of suspected hypertrophic cardiomyopathy or left ventricular hypertrophy were screened for eligibility. After applying exclusion criteria and excluding patients with alternative diagnoses or inadequate image quality, 83 patients were included in the final analysis. All the participants underwent both CMR and transthoracic echocardiography with GLS assessment. Results: The final study population included 83 patients (57.5 ± 13 years; 66% males). CMR confirmed HCM in 58 (70%) patients, including 23 with left ventricular outflow tract obstruction (LVOTO). The remaining patients demonstrated varying degrees of left ventricular hypertrophy that did not fulfill established diagnostic criteria for hypertrophic cardiomyopathy. Cardiovascular magnetic resonance studies (58 cases; 69%) showed a non-ischemic LGE in LV (23% of segments with LGE). GLS in patients with LGE was significantly lower than those without LGE (−13.9 ± 3.6 vs. −15.9 ± 2.7%, p = 0.01). The mean GLS was −14.52 ± 3.5% and showed a moderate positive correlation with the extent of myocardial fibrosis (LGE%LV; r = 0.45, p < 0.01). This relationship remained significant in multivariable regression analysis (standardized coefficient = 0.683; p < 0.05). Moreover, the transthoracic echocardiography GLS showed a significant association for LV LGE (−14.3%; AUC 0.658; p = 0.01, sensitivity 39%, specificity 90%) with a better diagnostic performance for LGE in more than four LV segments (−12.1%; AUC 0.867; p < 0.001, sensitivity 72%, specificity 87%). Conclusions: GLS was independently associated with myocardial fibrotic burden assessed by CMR. Although it cannot replace CMR for tissue characterization, GLS may provide adjunctive information and may help identify patients with greater fibrotic burden. Prospective studies are needed to validate its clinical utility. Full article

Background: While disease-modifying therapies reduce inflammatory activity in multiple sclerosis (MS), long-term disability progression remains insufficiently controlled. Increasing evidence points to modifiable environmental and lifestyle factors—such as smoking, sun exposure, comorbidities, and obesity—as contributors to neurodegeneration and progression independent of relapse activity. Objective: To evaluate the associations between smoking, comorbid conditions, sun exposure, and obesity on clinical and radiological progression in patients with relapsing–remitting MS (RRMS) over a 48-month observational period. Methods: We performed a retrospective secondary analysis of a previously described longitudinal cohort of 132 patients with RRMS who were monitored over four years with serial assessments of EDSS, magnetic resonance imaging (MRI) inflammatory activity as gadolinium-enhancing lesions (GELs), new or enlarged T2-weighted lesions, serum 25(OH)D levels, and linear brain atrophy metrics. Sun exposure, smoking status, obesity, and comorbidity burden were recorded at each time point. Results: Low sun exposure was associated with higher EDSS trajectories and lower serum 25(OH)D levels (p < 0.01). Smoking was associated with a higher probability of GELs (p < 0.05), while comorbidities were associated with relapse occurrence and GELs. Obesity was associated with vitamin D insufficiency but not clearly with clinical relapse activity, GELs, or EDSS trajectories. MRI-based indices confirmed increasing brain atrophy during follow-up, particularly in patients with multiple risk factors. Conclusions: Our findings suggest that selected modifiable lifestyle and clinical factors are associated with distinct clinical and radiological outcomes in RRMS. Integrating sun-safe outdoor activity, smoking cessation, comorbidity management, and weight control into MS care may support comprehensive risk management alongside pharmacological therapy. Full article

Breast cancer is one of the most commonly diagnosed malignant tumors worldwide and represents a significant public health problem. This paper presents the characteristics of the disease, with particular emphasis on risk factors, mechanisms of development, and molecular classification. Current diagnostic methods and available therapeutic strategies, such as surgery, chemotherapy (CT), radiotherapy (RT), and targeted therapies, are discussed. Particular attention is given to nanotechnology as a promising direction for the development of modern medicine. The potential applications of nanoparticles (NPs) in the diagnosis and treatment of breast cancer are presented, taking into account their mechanisms of action, potential clinical benefits, and limitations related to safety and efficacy. NPs may contribute to increased diagnostic precision and therapeutic efficacy, indicating their significant potential in the future of oncology. Full article

Objectives: Contrast-enhanced magnetic resonance imaging (CE-MRI) plays an important role in the diagnosis, treatment monitoring, and follow-up of brain tumors. However, the use of gadolinium-based contrast agents (GBCAs) is limited in patients with contraindications, such as severe renal impairment or situations requiring repeated examinations. This study aimed to develop a diffusion model-based Difference-Aware Guided Control Network (DAGCN) for synthesizing high-quality contrast-enhanced T1-weighted MRI (T1-CE) from non-contrast T1-weighted images in combination with an auxiliary sequence. Methods: Using the BraTS 2021 dataset, we proposed a two-stage generative framework that first localizes lesion-related enhancement cues and then guides image synthesis. In the first stage, a Difference-Aware Fusion and Prediction (DAFP) module was designed to extract complementary information from non-contrast T1-weighted images and an auxiliary sequence (T2-weighted or FLAIR) through dual-branch feature extraction and cross-modal channel attention fusion, followed by prediction of a lesion-related discrepancy map. In the second stage, the predicted discrepancy map was concatenated with the original T1-weighted images and introduced into a ControlNet-guided diffusion model to constrain the reverse denoising process and generate the target T1-CE image. Model performance was evaluated by visual comparison, quantitative metrics including peak signal-to-noise ratio (PSNR), structural similarity index measure (SSIM), visual information fidelity (VIF), and normalized cross-correlation (NCC), as well as blinded radiologist scoring of image quality (IQ), clinical replaceability (IC), contrast enhancement (CE), and lesion conformity (CF). Results: DAGCN generated synthetic T1-CE images with preserved global anatomical structure and faithful local lesion enhancement without the need for contrast agent administration. Compared with baseline methods, DAGCN achieved the highest PSNR and NCC under both T1 + T2 and T1 + FLAIR settings, while showing competitive SSIM and VIF performance. Visual comparison and radiologist-based subjective evaluation further indicated improved lesion-focused enhancement fidelity and reduced false-positive enhancement. Among the two auxiliary sequence settings, the T1 + FLAIR configuration provided more specific lesion localization and cleaner background suppression than the T1 + T2 configuration, particularly by reducing interference from cerebrospinal fluid signals. Conclusions: The proposed DAGCN framework enables the synthesis of clinically informative contrast-enhanced-like MRI from non-contrast multi-sequence inputs and may provide a promising alternative for patients in whom gadolinium administration is contraindicated or should be avoided. In particular, the FLAIR-guided setting showed advantages in lesion specificity, background cleanliness, and overall diagnostic quality. Full article

Hypertrophic Cardiomyopathy (HCM) is one of the most common inherited cardiomyopathies and remains an important cause of ventricular arrhythmias and sudden cardiac death (SCD), particularly in younger individuals. Although the annual incidence of arrhythmic death is relatively low in contemporary cohorts, identifying those patients who may benefit from primary prevention with an implantable cardioverter-defibrillator (ICD) remains a major clinical challenge. Current risk stratification strategies rely on two principal paradigms. The European approach is centered on the HCM Risk-SCD score, whereas the American approach is mainly based on major clinical risk markers. Both strategies have important strengths and limitations, reflecting the persistent difficulty of accurately predicting arrhythmic events in such a heterogeneous disease. The HCM Risk-SCD score has demonstrated robust external validation and high specificity for identifying patients at higher risk, but it may fail to recognize some vulnerable individuals who remain below conventional treatment thresholds. For this reason, several additional risk modifiers have gained increasing relevance in contemporary practice. Among them, extensive late gadolinium enhancement, left ventricular systolic dysfunction, apical aneurysm, and clinically meaningful genetic findings may provide important incremental prognostic information beyond traditional models. Emerging disease-modifying therapies, in particular Mavacamten, may also influence future risk assessment. However, whether these improvements translate into a true reduction in SCD risk remains uncertain. Importantly, the decision to implant an ICD should not depend on numerical risk alone. It should arise from a process of shared decision-making integrating estimated risk, treatment burden, competing comorbidities, age, lifestyle, and patient values. In this context, the concept of an individualized threshold of “acceptable risk” becomes central. In conclusion, prevention of SCD in HCM is moving beyond conventional scores toward a personalized and dynamic framework in which predictive tools, advanced phenotyping, evolving therapies, clinical expertise, and patient preferences are combined to guide individualized care. Full article

Background: Myocarditis is an inflammatory disease of the myocardium with multiple causes and evolutions. The aim of our study was to design a prognostic multiparametric score in patients with myocarditis, to identify those at higher risk of cardiovascular outcomes. Methods: A prospective study was performed enrolling 98 patients with myocarditis: 72 M, 26 F; median age 27 [IQR 20–40]. Patients were divided into two groups: complicated (CM) and uncomplicated myocarditis (UM). Six months after hospital admission, cardiac magnetic resonance (CMR) and cardiological consultation were repeated. Cardiovascular outcomes (death, hospitalization for heart failure, heart transplant, ICD implantation, and heart failure development) were evaluated at 6 months and after 3 years. Results: We found 67 UM and 31 CM. Cardiovascular outcomes were significantly higher in patients with CM. We found a significant correlation between cardiovascular outcomes and reduced LVEF at hospital admission, reduced global longitudinal strain in absolute values, septal late gadolinium enhancement (LGE) at CMR, longer persistence time of increased troponin, LGE extension progression or persistence at 6 months of CMR. A myocarditis prognostic score was developed. A score ≥ 5 showed higher sensitivity (100%) and specificity (87%)—AUC 1, to identify cardiovascular outcomes in patients with myocarditis. A score between 3 and 4 showed high sensitivity but low specificity. A score ≤ 2 was associated with low probability of cardiovascular outcomes. Conclusion: Our study confirms the high probability of cardiovascular outcomes in patients with CM and it suggests a myocarditis prognostic score to identify patients at higher risk of cardiovascular outcomes. Full article

Moxifloxacin-based Schiff-base ligands provide a useful platform for tuning the coordination and biological properties of fluoroquinolone derivatives. Here, a moxifloxacin–salicylaldehyde hydrazone ligand (MOX-S) was prepared and coordinated with cobalt(II), nickel(II), copper(II), oxovanadium(IV), and gadolinium(III) ions to obtain a series of metal complexes. Citrate-stabilized gold nanoparticles (AuNPs) were also prepared and functionalized with MOX-S and the Cu(II) complex to evaluate the effect of nanoformulation on biological performance. The compounds were characterized using complementary analytical, spectroscopic, magnetic, thermal, and microscopic techniques. The combined data support 1:2 metal-to-ligand formulations for the complexes and indicate coordination mainly through the azomethine nitrogen and oxygen donor sites of MOX-S. In antimicrobial screening, the activity was strongly metal- and organism-dependent. Cu–MOX-S and VO–MOX-S showed the most pronounced activity against Gram-positive bacteria, with inhibition zones of up to 30 mm, while Cu–MOX-S displayed MIC values of 19.53 and 39.06 µg mL⁻¹ against Bacillus subtilis and Staphylococcus aureus, respectively. Cytotoxicity assays showed that MOX-S was more active than moxifloxacin against MCF-7 and HepG2 cells, while Cu–MOX-S showed enhanced potency, particularly toward HepG2 cells, with an IC₅₀ of 0.98 µM and a selectivity index of 5.97. AuNP formulations further increased the apparent antiproliferative potency in the tested cancer cell lines, giving sub-micromolar IC₅₀ values. Computational analyses, including DFT-based electronic descriptors and molecular docking, provided qualitative support for the experimentally observed coordination and cytotoxicity trends. Overall, metal coordination and AuNP formulations provide complementary strategies for modulating the physicochemical and in vitro biological behavior of this moxifloxacin-derived hydrazone scaffold. Full article

Background/Objectives: Alcoholic cardiomyopathy (ACM) is a major preventable cause of non-ischemic dilated cardiomyopathy (DCM), yet its specific cardiac magnetic resonance (CMR) remains incompletely defined. We aimed to characterize the CMR features of ACM, focusing on late gadolinium enhancement (LGE) subpatterns and biventricular function and to compare them with idiopathic DCM. Methods: In total, 148 consecutive patients (ACM n = 20, idiopathic DCM n = 128) referred for CMR at a single center were retrospectively analyzed. Sequential logistic regression adjusted for age, sex, left ventricular ejection fraction (LVEF), and right ventricular ejection fraction (RVEF) was used to identify independent association with LGE presence. Results: LVEF did not differ between groups (32.5% vs. 35.0%, p = 0.293). ACM patients showed significantly worse RVEF (40.5% vs. 52.0%, p = 0.010) and larger indexed right ventricle (RV) volumes. Any LGE was present in 70% vs. 40% (p = 0.015); when the non-specific RV insertion point pattern (non-RV-IP) was excluded, non-RV-IP LGE was 45% vs. 22.7% (p = 0.051), with a specific midwall linear pattern (25% vs. 8%, p = 0.033). ACM was independently associated with LGE across all models with an adjusted odds ratio (OR) of 3.06 [95% CI 1.05–8.95], p = 0.041, and RV dysfunction (RVEF < 45%) (OR 4.79 [95% CI 1.60–14.32], p = 0.005). No differences in major adverse cardiovascular events (MACEs) were observed at 24 months (log-rank p = 0.697). Conclusions: ACM has a distinct CMR phenotype characterized by midwall linear LGE fibrosis and more severe RV involvement, independent of left ventricle (LV) systolic function. These exploratory findings suggest that CMR may provide clinically relevant phenotypic information in ACM beyond LVEF, warranting confirmation in prospective studies. Full article

Background/Objectives: Differentiating clinically suspected cardiac amyloidosis from hypertrophic cardiomyopathy (HCM) remains a significant clinical challenge, especially when contrast-enhanced imaging is contraindicated. This study evaluated the potential diagnostic utility of non-contrast cardiac MRI parameters, specifically native T1 and T2 mapping, as supportive indicators in this differential diagnosis. Methods: This retrospective single-center study included 20 patients with clinically suspected amyloidosis (based on combined clinical and echocardiographic assessment), 20 patients with HCM, and 20 healthy controls. Cine imaging and native T1/T2 mapping were analyzed. Myocardial, blood-pool, and liver T1/T2 values, along with morphological parameters, were recorded. N-terminal pro–B-type natriuretic peptide (NT-proBNP) and troponin levels, when available, were documented retrospectively for descriptive purposes. Receiver operating characteristic (ROC) analyses were performed to assess the discriminatory performance of imaging parameters. Results: Patients in the suspected amyloidosis group demonstrated significantly higher myocardial, blood-pool, and liver T1 values, as well as higher myocardial T2 values, compared with both the HCM and control groups (p < 0.001). Myocardial T1 showed strong discriminatory performance for differentiating suspected amyloidosis from controls (cut-off 1061 ms, AUC = 0.975). In distinguishing suspected amyloidosis from HCM, blood-pool T1 (AUC = 0.900) and myocardial T1 (AUC = 0.938) provided the highest diagnostic performance. Additionally, elevated NT-proBNP (>1000 pg/mL in 93% of tested cases) and troponin levels were observed in the suspected amyloidosis group, consistent with increased myocardial stress. Conclusions: Native T1 and T2 mapping may offer valuable supportive information in differentiating clinically suspected amyloidosis from HCM on non-contrast MRI. Myocardial and blood-pool T1 values appear to provide complementary tissue characterization, which may be particularly useful when gadolinium administration or invasive procedures are not feasible. These findings suggest a role for non-contrast mapping in the diagnostic workup but require further validation in larger, biopsy-confirmed multicenter cohorts. Full article

Dimetallofullerenes are obtained in synthesis in parallel to monometallofullerenes, but they are less studied because their yields are considerably lower. In this work, DFT modeling of Gd₂@C₈₂ endohedral metallofullerene (EMF) has been performed. A total of 32 isomers of Gd₂@C₈₂ have been established, the most stable of which form the C_2v(9)-C₈₂ structure. The similarity of the infrared (IR) spectra of the ground and excited states of C_2v(9)-C₈₂ is here established. Full article

Recurrent pericarditis (RP) remains challenging, especially in tuberculosis (TB)-endemic regions where empirical anti-TB therapy is often unnecessarily prolonged. We report a 35-year-old woman with three RP episodes over six months, presenting with pleuritic chest pain, elevated inflammatory markers, and moderate-to-large pericardial effusion. Extensive infectious (including TB), autoimmune, and malignancy workups were negative. Cardiac magnetic resonance revealed persistent pericardial late gadolinium enhancement despite clinical remission. Whole-exome sequencing identified a heterozygous MEFV c.442G>C (p.Glu148Gln) variant, suggesting an autoinflammatory predisposition. Although the patient finally achieved sustained symptom-free status for six months on a standardized low-dose colchicine regimen, still over 10% of patients have recurrent symptoms receiving colchicine in addition to conventional anti-inflammatory therapy with aspirin or ibuprofen. This case highlights the shifting paradigm from an infection-centered to an autoinflammatory framework for RP in TB-endemic countries, underscores the role of MEFV variants in idiopathic recurrent pericarditis, and illustrates the real-world gap between genetic insights and therapeutic accessibility to IL-1 inhibitors in resource-limited settings. Full article

Background/Objectives: SARS-CoV-2 infection may exacerbate neuroinflammation in patients with multiple sclerosis (MS) and thus accelerate MS progression. Previous studies have reported an increased risk of disability and lesion burden among those infected with SARS-CoV-2 while others reported no differences compared to COVID− controls. We aimed to determine whether COVID-19 is associated with accelerated radiological progression of MS. Methods: This single-center, retrospective longitudinal study included patients with pre-existing relapsing-remitting MS. We identified 34 SARS-CoV-2–positive MS patients (COVID+) who had at least one brain MRI prior to, and one after, their first positive PCR test. These patients were matched 2:1 by index date to 67 SARS-CoV-2–negative MS patients (COVID−). Baseline demographics and comorbidities were comparable between groups. Two radiologists independently scored pre- and post-index MRIs for new or enlarging T2 lesions, T1 gadolinium-enhancing lesions, and parenchymal brain volume loss. Logistic regression analyses evaluated group differences, adjusting for demographic and clinical covariates. Results: Across an average imaging interval of approximately two years, no significant differences were observed between COVID+ and COVID− patients in new lesions (8.8% vs. 9.0%), enlarging lesions (2.9% vs. 6.0%), T1-enhancing lesions (5.9% vs. 1.5%), or brain volume loss (35.3% vs. 47.8%; all p > 0.05). Conclusions: There was no detectable association between SARS-CoV-2 infection and accelerated radiological progression in patients with MS over an average two-year follow-up. Longer-term investigations are warranted to clarify whether certain subgroups or more severe COVID-19 cases might be at heightened risk. Full article