MTA-SZTE Research Group on Artificial Intelligence
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Vibrational mode-specific dynamics of the Cl + CH3CN reaction
No full textUnderstanding the vibrational mode-specific dynamics of chemical reactions is crucial for unraveling the fundamental mechanisms that govern reactivity and product formation. In this study, we investigate the Cl + CH3CN reaction using quasi-classical trajectory simulations on a previously developed, high-quality, full-dimensional potential energy surface. By selectively exciting individual vibrational modes of the CH3CN reactant, we systematically analyze their influence on reaction probabilities and cross sections and, in the case of the major H-abstraction channel, on scattering and attack angle distributions, as well as product energy partitioning across a range of collision energies. Furthermore, a vibrational mode-specific product analysis, combined with energy-based Gaussian binning, was conducted to examine how initial mode excitation influences product state distributions. Our results reveal that excitation of specific reactant vibrational modes can enhance the H-abstraction probability without altering the overall reaction mechanism. A significant portion of the initial vibrational energy is transferred to the internal energy of the products, while the collision energy primarily contributes to their translational energy. The CH2CN product exhibits well-defined, mode-specific vibrational excitation patterns, reflecting distinct energy redistribution pathways during the reaction. These findings provide deeper insight into the role of vibrational energy in promoting or altering chemical reaction pathways in a polyatomic system
Development and Validation of a Novel Isocratic RP-HPLC Method Using AQbD Approach for the Quantification of Favipiravir
Full text linkBackground/Objectives: In this study, the analytical quality by design (AQbD) approach was used to develop an eco-friendly reversed-phase high-performance liquid chromatography (RP–HPLC) method to identify and quantify favipiravir (FAV). Methods: A risk assessment identified factors significantly impacting method performance. Three high level risk factors (X1: ratio of solvent, X2: pH of the buffer, X3: column type) were selected to study their impact on the following output responses: peak area (Y1), retention time (Y2), tailing factor (Y3) and theoretical plates count (Y4) using D-optimal experimental design. The method operable design region (MODR) and the robust set point were calculated using a Monte Carlo simulation method using the MODDE® 13 Pro software. Results: The method was developed using an Inertsil® ODS-3 C18 column (250 mm, 4.6 mm, 5 μm, and 100 Å). The mobile phase was composed of A: acetonitrile and B: disodium hydrogen phosphate anhydrous buffer (pH 3.1, 20 mM) in a 18:82 v/v ratio, and was eluted at an isocratic-flow-rate of 1 mL/min at 30 °C with DAD detection at 323 nm. The method was validated as per the USP and ICH guidelines. The system suitability test parameters were within the USP limits. The method showed excellent linearity, sensitivity and selectivity. The optimized method showed good precision, accuracy and robustness with RSD value 〈 2 %. Additionally, the developed RP-HPLC method based AQbD approach showed excellent Analytical Eco-Scale score 〉 75, and was successfully applied for quantify FAV in the laboratory- prepared tablets. Conclusions: AQbD is a useful tool to replace existing traditional methods for the optimization of a green, validated RP-HPLC method, for the routine analysis and quality control of FAV
Hypercalcemia Causes More Severe Acute Pancreatitis: An International Multicenter Cohort Study
Full text linkBackground: Hypercalcemia is a rare etiology of acute pancreatitis; only a few cases have been reported in the literature, and the severity of hypercalcemia-induced AP is unknown. We aimed to assess the occurrence and severity of hypercalcemia-induced AP and compare it with the clinical characteristics of AP caused by other etiological factors. Methods: We collected data from patients from the Hungarian Acute Pancreatitis Registry who had AP, a serum calcium level above 2.6 mmol/L, and no other AP etiology. AP patients with etiologies other than hypercalcemia served as control. Results: A total of 1.20% of our AP patients (16/1328) had a clear hypercalcemic etiology, 5.05% (67/1328) had a mixed etiology, and 1245 patients were in the control group. Severe AP, organ failure, and renal failure were significantly more common in patients with hypercalcemia-induced AP than in the control or the mixed etiology groups. Heart failure was significantly more frequent in the clear hypercalcemia-induced group than in patients with normal serum calcium AP. Respiratory failure was significantly more common in the clear hypercalcemia-induced AP group than in the mixed etiology-induced group. There was no significant difference in other analyzed parameters. The outcome of AP was not associated with the severity of hypercalcemia within the hypercalcemic group. Conclusions: Compared with AP of different etiologies, hypercalcemia-induced AP is more likely to develop into severe AP and organ failure (heart and kidneys)
Transpancreatic Sphincterotomy Is a Safe and Effective Pancreatic Guidewire-Assisted Cannulation Method: Real-World Data Analysis of the Hungarian ERCP Registry
Full text linkBackground/Objectives: Difficult biliary cannulation during endoscopic retrograde cholangiopancreatography (ERCP) poses significant challenges and increases the risk of adverse events. Pancreatic guidewire (PGW)-assisted techniques offer potential solutions, but real-world comparative data are limited. Methods: This cohort study of prospectively collected data analyzed 234 ERCP cases from the Hungarian ERCP Registry, focusing on three PGW-assisted methods: transpancreatic sphincterotomy (TPS), double-guidewire technique (DGW), and prophylactic pancreatic stent-assisted cannulation (PPS-C). Results: TPS demonstrated the highest primary cannulation success rate (83.1%), significantly outperforming DGW (67.7%) and PPS-C (67.6%) (p < 0.001). With salvage methods, cannulation success was high across all groups. Post-ERCP pancreatitis rates were low (5.0% TPS, 5.6% DGW, 3.9% PPS-C), but prophylactic measures (pancreatic stents, indomethacin) were underutilized. Conclusions: Our findings suggest that TPS is a safe and effective alternative for difficult biliary cannulation in ERCP. Routine considerations of post-ERCP pancreatitis prophylaxis (prophylactic pancreatic stents and non-steroidal suppositories) are recommended in all PGW-assisted cannulations to minimize complications
Immune Checkpoint Dysregulation in Aneurysmal Subarachnoid Hemorrhage: A Prospective Study of sCTLA-4 and sPD-L1 as Biomarkers of Symptomatic Vasospasm
Full text linkAneurysmal subarachnoid hemorrhage (aSAH) is a severe stroke subtype often complicated by symptomatic cerebral vasospasm (sVP), contributing to delayed cerebral ischemia and poor outcomes. Immune dysregulation, particularly T-cell imbalances and pro-inflammatory cytokines, is implicated in vasospasm development. Soluble immune checkpoint proteins—CTLA-4 (sCTLA-4) and PD-L1 (sPD-L1)—regulate immune homeostasis and may serve as biomarkers or modulators of inflammation in aSAH. This prospective cohort study included 179 aSAH patients, divided into sVP+ (n = 48) and sVP− (n = 131), plus 50 healthy controls. Serum sCTLA-4 and sPD-L1 levels were measured on days 1, 5, and 9 post-ictus using Luminex xMAP. Associations with clinical outcomes were analyzed using non-parametric statistics and hierarchical clustering. Both sCTLA-4 and sPD-L1 were significantly elevated in sVP+ patients versus sVP− and controls, increasing over time. sCTLA-4 was significantly higher in sVP+ on days 5 (p = 0.001) and 9 (p < 0.001), and sPD-L1 on days 5 and 9 (both p < 0.001). Clustering revealed distinct expression patterns between sVP+ and sVP− groups. Elevated sCTLA-4 and sPD-L1 levels are associated with sVP after aSAH and may serve as biomarkers for early immune dysfunction, offering insights into potential therapeutic targets
Szerb Antal és D. M. Thomas Freudot olvas : A „modern esemény” mint kulturális töréspont
Full text linkAz RSV-fertőzések jellemzői és prevenciós lehetőségei
Full text linkA légúti óriássejtes vírus (respiratory syncytial virus – RSV) a gyermekkor egyik legfontosabb, alsó légúti fertőzést
okozó kórokozója, amely idősebb felnőttek és immunszupprimáltak körében is jelentős morbiditási és mortalitási
tényező. Bár az RSV már a COVID–19-világjárvány előtt is jól ismert patogén volt, a korábban jellemző őszi–téli
szezonális járványok karakterisztikája az elmúlt években jelentősen megváltozott, számottevő többletterhet róva az
ellátórendszerre. Több évtizedes kutatások ellenére eddig nem állt rendelkezésre széles körben alkalmazható preven-
ciós vagy terápiás intervenció, és csak a közelmúltban jelentek meg olyan hatékony immunizációs stratégiák, amelyek
áttörést jelentenek a súlyos fertőzés és szövődményeinek megelőzésében. Jelen összefoglaló közleményünk átfogó
irodalomkutatás alapján áttekintést nyújt az RSV ellen jelenleg elérhető vakcinációs armamentumról, különös tekin-
tettel a legfrissebb eredményekre, klinikai vizsgálatokra és az alkalmazás gyakorlati kérdéseire, a nemzetközi irányel-
vek és javaslatok figyelembevételével. A közelmúlt áttörései közé tartozik egy hosszú hatású monoklonális antitest
(nirsevimab), valamint az anyai immunizáció kifejlesztése, amelyek célja a passzív immunitás biztosítása az újszülöttek
számára. Emellett az idősebb felnőttek számára több új RSV-vakcina is ígéretes hatékonyságot mutat a súlyos meg-
betegedések megelőzésében. Ezek a mérföldkövek paradigmaváltást jelentenek a tüneti kezelésre alapozó eszköz-
készletből a megelőzés irányába, aminek fényében különösen fontos, hogy a nemzeti egészségpolitikai döntéshozók
mihamarabb mérlegeljék az RSV elleni immunizációs stratégiák bővítését és hosszú távon fenntartható bevezetését.
Orv Hetil. 2025; 166(35): 1362–1373. | Respiratory syncytial virus (RSV) is one of the leading pathogens causing lower respiratory tract infections in child-
hood, and it is also a significant factor of morbidity and mortality among older and immuno-compromised adults.
Although RSV was already a well-known pathogen before the COVID–19 pandemic, the characteristics of the previ-
ously typical autumn–winter seasonal epidemics have significantly changed in recent years, placing a considerable
additional burden on the healthcare system. Despite decades of research, no widely applicable preventive or thera-
peutic intervention has been available until now, and only recently have effective immunization strategies emerged
that represent a breakthrough in preventing severe infection and its complications. This summary, based on a com-
prehensive literature review, provides an overview of the currently available vaccination armamentarium against RSV,
with particular attention to the latest results, clinical trials, and practical questions of application, taking into account
international guidelines and recommendations. Recent breakthroughs include a long-acting monoclonal antibody
(nirsevimab) and the development of maternal immunization, which aim to provide passive immunity for newborns.
Additionally, several new RSV vaccines for older adults also show promising efficacy in preventing severe illness.
These milestones represent a paradigm shift from a toolkit based on symptomatic treatment towards prevention.
Therefore, it is particularly important that national health policy decision-makers promptly consider the expansion
and long-term sustainable implementation of new RSV immunization strategies
