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1.
J Phys Chem A ; 128(38): 8045-8059, 2024 Sep 26.
Artigo em Inglês | MEDLINE | ID: mdl-39259613

RESUMO

In this work, the isotope effect in optical rotation (OR) is examined by exploring structure-property relationships for H → D substitutions in chiral molecules. While electronic effects serve as the dominant source of optical activity, there is a non-negligible contribution from nuclear vibrations, which changes with isotopic substitution. We employ a test set of 50 small organic molecules: three-membered rings with varying heteroatoms (PCl, PH, S, NCl, NH, O, and NBr) and functional groups (Me, F), and simulations were run at the B3LYP/aug-cc-pVDZ level of theory. The objectives of this work are to determine locations of isotopic substitution that result in significant changes in the vibrational correction to the OR and to evaluate which vibrational modes and electronic response are the major contributors to the isotope effect. Molecules with more polarizable heteroatoms in the ring (e.g., S and P) have the largest change in the vibrational correction compared to the unsubstituted parent molecules. In many cases, isotopic substitution made to the hydrogens on the opposite side of the ring from the functional group provides the largest change in the OR. H/D wagging modes and C vibrations (for D-C centers) are the largest contributors to the isotope effect. This is explained with a molecular orbital decomposition analysis of the OR. The relevant vibrational modes affect the orbital transitions that are already significant at the equilibrium geometry. However, this effect is only large when polarizable heteroatoms are involved because the electron density surrounding them is diffuse enough to feel the subtle effect of change in mass due to isotopic substitution on the relevant vibrational modes.

3.
J Clin Med ; 13(17)2024 Aug 27.
Artigo em Inglês | MEDLINE | ID: mdl-39274305

RESUMO

Background: Anastomotic leakage (AL) is one of the most feared complications in colorectal surgery, with an incidence of 12-39% and associated risk of mortality of 2-24%. The causes of AL and the ways to prevent it are currently under investigation. This study aims to verify if a quadruple assessment of colorectal anastomosis could reduce AL incidence. Methods: A retrospective analysis of prospectively collected data on rectal cancer surgery performed from January 2015 to December 2017 and from January 2021 to December 2023 at a tertiary referral cancer centre was performed. Demographics, clinicopathological features, short-term outcomes, recurrences, and survival were investigated. Results: A total of 293 patients were enrolled. AL incidence was lower in the quadruple assessment group than in the control group, reaching a statistically significant result (7.7% vs. 16%; p = 0.001). This result was also confirmed after a propensity score match analysis (PSM), in which the AL rate was lower in the quadruple assessment group (5.4% vs. 12.3%; p = 0.01). Conclusions: This study shows how the systematic implementation of a quadruple assessment when performing a colorectal anastomosis could increase awareness on anastomotic success and reduce the incidence of AL.

4.
Chirality ; 36(8): e23709, 2024 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-39101242

RESUMO

In this work, we present simulations of the optical rotation (OR) for five molecular crystals at density functional theory level with periodic boundary conditions (DFT-PBC). Calculations are compared with experimental measurements and show semi-quantitative agreement with experimental data for three of the crystals: tartatic acid, benzil, and pentaerythritol. For the other two crystals, aspartic acid and glutamic acid, the calculated data are in qualitative agreement with, but two orders of magnitude smaller than, the experimental data. We provide some arguments that support the theoretical predictions and suggest that the experiments should be revisited. We also find that the position of H centers provided in experimental X-ray data is not sufficiently reliable for simulating OR, and better results are obtained when H atoms are allowed to relax while keeping heavier elements fixed at the experimental positions. Comparison with molecular cluster calculations with a better functional and a larger basis set indicate that the role of intermolecular interactions (reproduced with the PBC technique) is as or more important than the choice of model chemistry. Despite the current limitations in the level of theory that can be employed, these simulations provide a promising avenue to investigate the effect of intermolecular interactions on this sensitive electronic property of molecules and materials.

5.
J Clin Med ; 13(15)2024 Jul 29.
Artigo em Inglês | MEDLINE | ID: mdl-39124714

RESUMO

Introduction: Patients who undergo surgery may require a blood transfusion and patients undergoing major colorectal surgery are more prone to preoperative and perioperative anemia. Blood transfusions have, however, long been associated with inflammatory and oncological complications. We aim to investigate the effects of an optimal implementation of a patient blood management (PBM) program in our hospital. Methods: This study retrospectively reviewed data from two different prospectively maintained databases of all patients undergoing elective major colorectal surgery with either a laparoscopic, open, or robotic approach from January 2017 to December 2022 at two different high-volume colorectal surgery Italian centers: the Colorectal Surgery Unit of Fondazione Policlinico Campus Bio-Medico in Rome and the Colorectal Surgery Unit of Fondazione Cardinale Panico in Tricase (Lecce). Our study compares the first group, also known as pre-PBM (January 2017-December 2018) and the second group, known as post-PBM (January 2021-December 2022). Results: A total of 2495 patients, who satisfied the inclusion and exclusion criteria, were included in this study, with, respectively, 1197 patients in the pre-PBM group and 1298 in the post- PBM group. The surgical approach was similar amongst the two groups, while the operative time was longer in the pre-PBM group than in the post-PBM group (273.0 ± 87 vs. 215.0 ± 124 min; p < 0.001). There was no significant difference in preparatory Hb levels (p = 0.486), while anemia detection was significantly higher post-PBM (p = 0.007). However, the rate of transfusion was drastically reduced since the implementation of PBM, with p = 0.032 for preoperative, p = 0.025 for intraoperative, and p < 0.001 for postoperative. Conclusions: We confirmed the need to reduce blood transfusions and optimize transfusion procedures to improve short-term clinical outcomes of patients. The implementation of the PBM program was associated with a significant reduction in the rate of perioperative transfusions and an increase in only appropriate transfusions.

6.
Chemistry ; 30(42): e202401413, 2024 Jul 25.
Artigo em Inglês | MEDLINE | ID: mdl-38770893

RESUMO

A homologous series of 4,7-bis(aryl) substituted benzothiadiazole (BTD) compounds, containing the helicenic derivatives bis([4]helicene), bis([5]helicene) and bis([6]helicene), have been prepared upon a double Suzuki coupling between 3,6-bis(pinacolyl-borane)-BTD and the corresponding bromo-aryl precursors. The single crystal X-ray structure of the bis([4]helicene) compound shows the existence of both helicities (M) and (P) on the same molecule. All the compounds of the series are highly emissive in solution, with quantum yields of the emission ranging from 50 to 91 %. The enantiopure compounds (M,M) and (P,P) for the BTD-bis([6]helicene) have been prepared from the corresponding enantiopure 2-bromo-[6]helicene precursors. Their chiroptical properties have been investigated in correlation with density functional theory (DFT) calculations, which allowed to confidently assign the absolute configuration of the helicene arms and to characterize the different electronic transitions, including the low energy charge transfer excitation from helicenes to BTD. The enantiomerically pure fluorophores (M,M)- and (P,P)-BTD-bis([6]helicene), which exist in solution as two main conformers, according to the DFT calculations, show CPL activity in solution, with glum factors of ≈1.7×10-3 at λem=525 nm, and also in the solid state, with glum factors of ≈1.2×10-3 in spite of the strong decrease of the quantum efficiency.

7.
Langenbecks Arch Surg ; 409(1): 141, 2024 Apr 27.
Artigo em Inglês | MEDLINE | ID: mdl-38676785

RESUMO

BACKGROUND: Protective stoma after rectal surgery has been associated with important complications. The most common is surgical site infection (SSI) high rates after stoma reversal reported in literature. Our study compared the rate of SSI of two skin closure techniques, linear closure, and purse string closure. METHODS: We carried out a single center, prospective, randomized controlled trial in the Department of Colorectal Surgery of Fondazione Policlinico Campus Bio-Medico of Rome between January 2018 through December 2021, to compare LC vs PS closure of ileostomy sites. RESULTS: A total of 117 patients (53.84% male) with a mean age of 65.68 ± 14.33 years were finally evaluated in the study. 58 patients were included in the PS group and 59 patients in the LC one. There was a marked difference in the SSI rate between the two arms of the study: 3 of 58 patients in the purse-string arm versus 11 of 59 in the control arm (p = 0.043). The outcome of cosmesis was also higher in PS, with a statistical significance (mean ± DS 4,01 ± 0,73 for PS group vs mean ± DS 2,38 ± 0,72 for LC group, p < 0,001). CONCLUSION: Our study demonstrated that the PS technique had a significantly lower incidence of stoma site SSI compared with LC technique. Our findings are in line with other randomized studies and suggest that PS closure could be considered as standard of care for wound closure after ileostomy reversal.


Assuntos
Ileostomia , Infecção da Ferida Cirúrgica , Técnicas de Sutura , Humanos , Ileostomia/efeitos adversos , Ileostomia/métodos , Masculino , Feminino , Idoso , Infecção da Ferida Cirúrgica/prevenção & controle , Infecção da Ferida Cirúrgica/epidemiologia , Estudos Prospectivos , Pessoa de Meia-Idade , Reoperação , Técnicas de Fechamento de Ferimentos
8.
J Phys Chem A ; 128(7): 1197-1206, 2024 Feb 22.
Artigo em Inglês | MEDLINE | ID: mdl-38295762

RESUMO

Chiral materials have shown tremendous potential for many technological applications, such as optoelectronics, sensing, magnetism, information technology, and imaging. Characterization of these materials is mostly based on chiroptical spectroscopies, such as electronic circular dichroism (ECD) and circularly polarized luminescence (CPL). These experimental measurements would greatly benefit from theoretical simulations for interpretation of the spectra as well as predictions on new materials. While ECD and CPL simulations are well established for molecular systems, they are not for materials. In this Perspective, we describe the theoretical quantities necessary to simulate ECD and CPL spectra in oriented systems. Then, we discuss the approximate strategies currently used to perform these calculations, what computational machinery is already available to develop more general approaches, and some of the open challenges for the simulation of ECD and CPL spectra in solid materials. When methods that are as reliable and computationally efficient as those for molecules are developed, these simulations will provide invaluable insight and guidance for the rational design of optically active materials.

9.
BJS Open ; 8(1)2024 01 03.
Artigo em Inglês | MEDLINE | ID: mdl-38170895

RESUMO

BACKGROUND: In Italy, surgeons continue to drain the abdominal cavity in more than 50 per cent of patients after colorectal resection. The aim of this study was to evaluate the impact of abdominal drain placement on early adverse events in patients undergoing elective colorectal surgery. METHODS: A database was retrospectively analysed through a 1:1 propensity score-matching model including 21 covariates. The primary endpoint was the postoperative duration of stay, and the secondary endpoints were surgical site infections, infectious morbidity rate defined as surgical site infections plus pulmonary infections plus urinary infections, anastomotic leakage, overall morbidity rate, major morbidity rate, reoperation and mortality rates. The results of multiple logistic regression analyses were presented as odds ratios (OR) and 95 per cent c.i. RESULTS: A total of 6157 patients were analysed to produce two well-balanced groups of 1802 patients: group (A), no abdominal drain(s) and group (B), abdominal drain(s). Group A versus group B showed a significantly lower risk of postoperative duration of stay >6 days (OR 0.60; 95 per cent c.i. 0.51-0.70; P < 0.001). A mean postoperative duration of stay difference of 0.86 days was detected between groups. No difference was recorded between the two groups for all the other endpoints. CONCLUSION: This study confirms that placement of abdominal drain(s) after elective colorectal surgery is associated with a non-clinically significant longer (0.86 days) postoperative duration of stay but has no impact on any other secondary outcomes, confirming that abdominal drains should not be used routinely in colorectal surgery.


Assuntos
Cirurgia Colorretal , Infecção da Ferida Cirúrgica , Humanos , Infecção da Ferida Cirúrgica/epidemiologia , Infecção da Ferida Cirúrgica/prevenção & controle , Estudos Retrospectivos , Pontuação de Propensão , Cirurgia Colorretal/efeitos adversos , Drenagem/métodos
10.
Updates Surg ; 76(1): 107-117, 2024 Jan.
Artigo em Inglês | MEDLINE | ID: mdl-37851299

RESUMO

Retrospective evaluation of the effects of mechanical bowel preparation (MBP) on data derived from two prospective open-label observational multicenter studies in Italy regarding elective colorectal surgery. MBP for elective colorectal surgery remains a controversial issue with contrasting recommendations in current guidelines. The Italian ColoRectal Anastomotic Leakage (iCral) study group, therefore, decided to estimate the effects of no MBP (treatment variable) versus MBP for elective colorectal surgery. A total of 8359 patients who underwent colorectal resection with anastomosis were enrolled in two consecutive prospective studies in 78 surgical centers in Italy from January 2019 to September 2021. A retrospective PSMA was performed on 5455 (65.3%) cases after the application of explicit exclusion criteria to eliminate confounders. The primary endpoints were anastomotic leakage (AL) and surgical site infections (SSI) rates; the secondary endpoints included SSI subgroups, overall and major morbidity, reoperation, and mortality rates. Overall length of postoperative hospital stay (LOS) was also considered. Two well-balanced groups of 1125 patients each were generated: group A (No MBP, true population of interest), and group B (MBP, control population), performing a PSMA considering 21 covariates. Group A vs. group B resulted significantly associated with a lower risk of AL [42 (3.5%) vs. 73 (6.0%) events; OR 0.57; 95% CI 0.38-0.84; p = 0.005]. No difference was recorded between the two groups for SSI [73 (6.0%) vs. 85 (7.0%) events; OR 0.88; 95% CI 0.63-1.22; p = 0.441]. Regarding the secondary endpoints, no MBP resulted significantly associated with a lower risk of reoperation and LOS > 6 days. This study confirms that no MBP before elective colorectal surgery is significantly associated with a lower risk of AL, reoperation rate, and LOS < 6 days when compared with MBP.


Assuntos
Neoplasias Colorretais , Cirurgia Colorretal , Humanos , Fístula Anastomótica/epidemiologia , Estudos Prospectivos , Cirurgia Colorretal/efeitos adversos , Estudos Retrospectivos , Pontuação de Propensão , Infecção da Ferida Cirúrgica/epidemiologia , Infecção da Ferida Cirúrgica/prevenção & controle , Procedimentos Cirúrgicos Eletivos/métodos , Neoplasias Colorretais/cirurgia , Cuidados Pré-Operatórios/métodos , Catárticos
11.
Inorg Chem ; 62(39): 16131-16148, 2023 Oct 02.
Artigo em Inglês | MEDLINE | ID: mdl-37721409

RESUMO

The 2,2'-bipyridyl-6,6'-dicarboxylate ligand (bdc) has been shown in prior work to effectively capture the uranyl(VI) ion, UO22+, from aqueous solutions. However, the redox properties of the uranyl complex of this ligand have not been addressed despite the relevance of uranium-centered reduction to the nuclear fuel cycle and the presence of a bipyridyl core in bdc, a motif long recognized for its ability to support redox chemistry. Here, the bdc complex of UO22+ (1-UO2) has been synthetically prepared and isolated under nonaqueous conditions for the study of its reductive chemical and electrochemical behavior. Spectrochemical titration data collected using decamethylcobaltocene (Cp*2Co) as the reductant demonstrate that 1e- reduction of 1-UO2 is accessible, and companion near-infrared and infrared spectroscopic data, along with theoretical findings from density functional theory, provide evidence that supports the accessibility of the U(V) oxidation state. Data obtained for control ruthenium complexes of bdc and related polypyridyl dicarboxylate ligands provide a counterpoint to these findings; ligand-centered reduction of bdc in these control compounds occurs at potentials more negative than those measured for reduction of 1-UO2, further supporting the generation of uranium(V) in 1-UO2. Taken together, these results underscore the usefulness of bdc as a ligand for actinyl ions and suggest that it could be useful for further studies of the reductive activation of these unique species.

12.
Minerva Surg ; 78(6): 638-643, 2023 Dec.
Artigo em Inglês | MEDLINE | ID: mdl-37486190

RESUMO

BACKGROUND: Patients with gastroesophageal reflux disease (GERD) and hiatal hernia who are candidates for surgery should be treated with minimally invasive partial or total fundoplication. As data on long-term clinical and functional outcomes after laparoscopic surgery for GERD are limited, the aim of this study was to evaluate the long-term effectiveness of fundoplication in terms of patient-reported symptoms and proton pump inhibitor (PPI) use. METHODS: The data of 88 patients who underwent laparoscopic anti-reflux surgery for GERD between January 2007 and September 2020 were retrospectively reviewed. Preoperative and postoperative patient-reported outcomes were investigated after surgery using a 13-items Likert-Scale questionnaire based on the frequency (events/week) and severity of typical and atypical symptoms, dysphagia, and dyspepsia. Furthermore, variations in the use of PPIs were investigated as a secondary endpoint. RESULTS: A total of 76 patients participated in the questionnaire survey. The median follow-up duration was 77 (2-165) months. The postoperative rate of mild and severe typical symptoms was significantly lower than the preoperative rate (P<0.01). Similarly, the atypical symptom rates decreased after surgery (P<0.05). Dysphagia was more frequent after fundoplication (P<0.01). Before the anti-reflux surgery, 94.7% of the patients were prescribed a PPI. At the time of follow-up, this proportion had decreased to 73.7% (P<0.01). However, the PPI intake rate was 90.9% in the group of patients interviewed >10 years after surgery. CONCLUSIONS: In this cohort of patients, laparoscopic anti-reflux fundoplication reduced the rate typical and atypical symptoms of GERD. However, surgery appeared to have no impact on PPI intake over time.


Assuntos
Transtornos de Deglutição , Refluxo Gastroesofágico , Humanos , Transtornos de Deglutição/complicações , Transtornos de Deglutição/tratamento farmacológico , Estudos Retrospectivos , Herniorrafia , Resultado do Tratamento , Refluxo Gastroesofágico/tratamento farmacológico , Refluxo Gastroesofágico/cirurgia , Refluxo Gastroesofágico/complicações , Inibidores da Bomba de Prótons/uso terapêutico
13.
J Exp Clin Cancer Res ; 42(1): 170, 2023 Jul 17.
Artigo em Inglês | MEDLINE | ID: mdl-37460938

RESUMO

BACKGROUND: Approximately 20-50% of patients presenting with localized colorectal cancer progress to stage IV metastatic disease (mCRC) following initial treatment and this is a major prognostic determinant. Here, we have interrogated a heterogeneous set of primary colorectal cancer (CRC), liver CRC metastases and adjacent liver tissue to identify molecular determinants of the colon to liver spreading. Screening Food and Drug Administration (FDA) approved drugs for their ability to interfere with an identified colon to liver metastasis signature may help filling an unmet therapeutic need. METHODS: RNA sequencing of primary colorectal cancer specimens vs adjacent liver tissue vs synchronous and asynchronous liver metastases. Pathways enrichment analyses. The Library of Integrated Network-based Cellular Signatures (LINCS)-based and Connectivity Map (CMAP)-mediated identification of FDA-approved compounds capable to interfere with a 22 gene signature from primary CRC and liver metastases. Testing the identified compounds on CRC-Patient Derived Organoid (PDO) cultures. Microscopy and Fluorescence Activated Cell Sorting (FACS) based analysis of the treated PDOs. RESULTS: We have found that liver metastases acquire features of the adjacent liver tissue while partially losing those of the primary tumors they derived from. We have identified a 22-gene signature differentially expressed among primary tumors and metastases and validated in public databases. A pharmacogenomic screening for FDA-approved compounds capable of interfering with this signature has been performed. We have validated some of the identified representative compounds in CRC-Patient Derived Organoid cultures (PDOs) and found that pentoxyfilline and, to a minor extent, dexketoprofen and desloratadine, can variably interfere with number, size and viability of the CRC -PDOs in a patient-specific way. We explored the pentoxifylline mechanism of action and found that pentoxifylline treatment attenuated the 5-FU elicited increase of ALDHhigh cells by attenuating the IL-6 mediated STAT3 (tyr705) phosphorylation. CONCLUSIONS: Pentoxifylline synergizes with 5-Fluorouracil (5-FU) in attenuating organoid formation. It does so by interfering with an IL-6-STAT3 axis leading to the emergence of chemoresistant ALDHhigh cell subpopulations in 5-FU treated PDOs. A larger cohort of CRC-PDOs will be required to validate and expand on the findings of this proof-of-concept study.


Assuntos
Neoplasias Colorretais , Neoplasias Hepáticas , Pentoxifilina , Humanos , Neoplasias Colorretais/tratamento farmacológico , Neoplasias Colorretais/genética , Neoplasias Colorretais/patologia , Interleucina-6 , Pentoxifilina/uso terapêutico , Fluoruracila/farmacologia , Neoplasias Hepáticas/tratamento farmacológico , Neoplasias Hepáticas/genética , Neoplasias Hepáticas/secundário , Organoides
14.
J Phys Chem A ; 127(29): 6020-6031, 2023 Jul 27.
Artigo em Inglês | MEDLINE | ID: mdl-37436832

RESUMO

This work reports a computational investigation of the effect of ancillary ligands on the activity of an Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = η5-pentamethylcyclopentadienyl). Specifically, we investigate why a bipyridyl (bpy) ligand leads to H2 generation but diphenylphosphino-based (dpp) ligands do not. We compare the full ligands to simplified models and systematically vary structural features to ascertain their effect on the reaction energy of each catalytic step. The calculations based on density functional theory show that the main effect on reactivity is the choice of linker atom, followed by its coordination. In particular, P stabilizes the intermediate Rh-hydride species by donating electron density to the Rh, thus inhibiting the reaction toward H2 generation. Conversely, N, a more electron-withdrawing center, favors H2 generation at the price of destabilizing the hydride intermediate, which cannot be isolated experimentally and makes determining the mechanism of this reaction more difficult. We also find that the steric effects of bulky substituents on the main ligand scaffold can lead to large effects on the reactivity, which may be challenging to fine-tune. On the other hand, structural features like the bite angle of the bidentate ligand have a much smaller impact on reactivity. Therefore, we propose that the choice of linker atom is key for the catalytic activity of this species, which can be further fine-tuned by a proper choice of electron-directing groups on the ligand scaffold.

15.
Chirality ; 35(10): 708-717, 2023 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-37137811

RESUMO

In this work, we explore the issue of origin dependence in optical rotation (OR) calculations in the length dipole gauge (LG) using standard approximate methods belonging to density functional theory (DFT) and coupled cluster (CC) theory. We use the origin-invariant LG approach, LG(OI), that we recently proposed as reference for the calculations, and we study whether a proper choice of coordinate origin and molecular orientation can be made such that diagonal elements of the LG-OR tensor match those of the LG(OI) tensor. Using a numerical search algorithm, we show that multiple spatial orientations can be found where the LG and LG(OI) results match. However, a simple analytical procedure provides a spatial orientation where the origin of the coordinate system is close to the center of mass of the molecule. At the same time, we also show that putting the origin at the center of mass is not an ideal choice for every molecule (relative errors in the OR up to 70% can be obtained in out test set). Finally, we show that the choice of coordinate origin based on the analytical procedure is transferable across different methods and it is superior to putting the origin in the center of mass or center of nuclear charge. This is important because the LG(OI) approach is trivial to implement for DFT, but not necessarily for nonvariational methods in the CC family. Therefore, one can determine an optimal coordinate origin at DFT level and use it for standard LG-CC response calculations.

16.
Clin Gastroenterol Hepatol ; 21(6): 1523-1532.e1, 2023 06.
Artigo em Inglês | MEDLINE | ID: mdl-35421583

RESUMO

BACKGROUND & AIMS: Noninvasive assessment of histological features of nonalcoholic fatty liver disease (NAFLD) has been an intensive research area over the last decade. Herein, we aimed to develop a simple noninvasive score using routine laboratory tests to identify, among individuals at high risk for NAFLD, those with fibrotic nonalcoholic steatohepatitis (NASH) defined as NASH, NAFLD activity score ≥4, and fibrosis stage ≥2. METHODS: The derivation cohort included 264 morbidly obese individuals undergoing intraoperative liver biopsy in Rome, Italy. The best predictive model was developed and internally validated using a bootstrapping stepwise logistic regression analysis (2000 bootstrap samples). Performance was estimated by the area under the receiver operating characteristic curve (AUROC). External validation was assessed in 3 independent European cohorts (Finland, n = 370; Italy, n = 947; England, n = 5368) of individuals at high risk for NAFLD. RESULTS: The final predictive model, designated as Fibrotic NASH Index (FNI), combined aspartate aminotransferase, high-density lipoprotein cholesterol, and hemoglobin A1c. The performance of FNI for fibrotic NASH was satisfactory in both derivation and external validation cohorts (AUROC = 0.78 and AUROC = 0.80-0.95, respectively). In the derivation cohort, rule-out and rule-in cutoffs were 0.10 for sensitivity ≥0.89 (negative predictive value, 0.93) and 0.33 for specificity ≥0.90 (positive predictive value, 0.57), respectively. In the external validation cohorts, sensitivity ranged from 0.87 to 1 (negative predictive value, 0.99-1) and specificity from 0.73 to 0.94 (positive predictive value, 0.12-0.49) for rule-out and rule-in cutoff, respectively. CONCLUSION: FNI is an accurate, simple, and affordable noninvasive score which can be used to screen for fibrotic NASH in individuals with dysmetabolism in primary health care.


Assuntos
Hepatopatia Gordurosa não Alcoólica , Obesidade Mórbida , Humanos , Hepatopatia Gordurosa não Alcoólica/diagnóstico , Hepatopatia Gordurosa não Alcoólica/patologia , Cirrose Hepática/diagnóstico , Cirrose Hepática/patologia , Fibrose , Valor Preditivo dos Testes , Biópsia , Fígado/patologia
17.
J Chem Phys ; 157(21): 214105, 2022 Dec 07.
Artigo em Inglês | MEDLINE | ID: mdl-36511556

RESUMO

This paper reports the derivation and implementation of the electric dipole-magnetic dipole and electric dipole-electric quadrupole polarizability tensors at the density functional theory level with periodic boundary conditions (DFT-PBC). These tensors are combined to evaluate the Buckingham/Dunn tensor that describes the optical rotation (OR) in oriented chiral systems. We describe several aspects of the derivation of the equations and present test calculations that verify the correctness of the tensor formulation and their implementation. The results show that the full OR tensor is completely origin invariant as for molecules and that PBC calculations match molecular cluster calculations on 1D chains. A preliminary investigation on the choice of density functional, basis set, and gauge indicates a similar dependence as for molecules: the functional is the primary factor that determines the OR magnitude, followed by the basis set and to a much smaller extent the choice of gauge. However, diffuse functions may be problematic for PBC calculations even if they are necessary for the molecular case. A comparison with experimental data of OR for the tartaric acid crystal shows reasonable agreement given the level of theory employed. The development presented in this paper offers the opportunity to simulate the OR of chiral crystalline materials with general-purpose DFT-PBC methods, which, in turn, may help to understand the role of intermolecular interactions on this sensitive electronic property.

18.
Front Surg ; 9: 927044, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36189400

RESUMO

Gastrointestinal emergencies (GE) are frequently encountered in emergency department (ED), and patients can present with wide-ranging symptoms. more than 3 million patients admitted to US hospitals each year for EGS diagnoses, more than the sum of all new cancer diagnoses. In addition to the complexity of the urgent surgical patient (often suffering from multiple co-morbidities), there is the unpredictability and the severity of the event. In the light of this, these patients need a rapid decision-making process that allows a correct diagnosis and an adequate and timely treatment. The primary endpoint of this Italian nationwide study is to analyze the clinicopathological findings, management strategies and short-term outcomes of gastrointestinal emergency procedures performed in patients over 18. Secondary endpoints will be to evaluate to analyze the prognostic role of existing risk-scores to define the most suitable scoring system for gastro-intestinal surgical emergency. The primary outcomes are 30-day overall postoperative morbidity and mortality rates. Secondary outcomes are 30-day postoperative morbidity and mortality rates, stratified for each procedure or cause of intervention, length of hospital stay, admission and length of stay in ICU, and place of discharge (home or rehabilitation or care facility). In conclusion, to improve the level of care that should be reserved for these patients, we aim to analyze the clinicopathological findings, management strategies and short-term outcomes of gastrointestinal emergency procedures performed in patients over 18, to analyze the prognostic role of existing risk-scores and to define new tools suitable for EGS. This process could ameliorate outcomes and avoid futile treatments. These results may potentially influence the survival of many high-risk EGS procedure.

19.
Front Surg ; 9: 993650, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-36171821

RESUMO

Introduction: This study aimed to evaluate the impact of anastomotic leakage (AL) on oncological outcomes after restorative rectal cancer surgery. Methods: Patients who underwent anterior resection for rectal adenocarcinoma between January 2011 and December 2017 were retrospectively reviewed. Data were collected from three colorectal surgery centers. Patients with grade B and C leaks according to the International Study Group of Rectal Cancer classification were identified and compared with the control group. Estimated recurrence and survival rates were compared using the log-rank method and Cox regression analysis. Results: A total of 367 patients were included in the study, with a mean follow-up of 59.21 months. AL occurred in 64 patients (17.4%). Fifteen patients with AL (23.5%) developed local recurrence (LR) compared to 17 (4.8%) in the control group (p < 0.001). However, distant recurrence rates were similar (10.9% vs. 9.6%; p = 0.914) between the groups. Kaplan-Meier curves showed that patients with AL had a reduced 5-years local recurrence-free survival (96% vs. 78%, log-rank p < 0.001). AL (OR 4.576; 95% CI, 2.046-10.237; p < 0.001) and node involvement (OR 2.911; 95% CI, 1.240-6.835; p = 0.014) were significantly associated with LR in multivariate analysis. AL was significantly associated with DFS only at univariate analysis (HR 1.654; 95% CI: 1.024-2.672; p = 0.037), with a difference between 5-year DFS of patients with and without AL (71.6% vs. 86.4%, log-rank p = 0.04). Only male gender, pT3-4 stage, and node involvement were identified as independent prognostic factors for reduced DFS in the multivariate Cox regression analysis. Conclusion: In this cohort of patients, AL was associated with a significant risk of LR after rectal cancer surgery.

20.
Exp Ther Med ; 24(2): 489, 2022 Aug.
Artigo em Inglês | MEDLINE | ID: mdl-35837061

RESUMO

Listeria monocytogenes may cause serious vascular and graft infections. In the present case report, a 71-year-old man underwent partial prosthetic endograft replacement due to high-flow endoleak and limb occlusion. Following surgery, a multiple empiric antibiotic regime was initiated due to fever, malaise, abdominal tenderness and signs of an acute abdomen; however, in spite of this, the clinical condition of the patient worsened. An aorto-enteric fistula was discovered, and duodenal resection with duodeno-jejunal anastomosis packaging was performed. Gastrointestinal bleeding originating from this anastomosis both complicated and prolonged the clinical course, necessitating appropriate parenteral support and endoscopic hemostasis. The growth of Candida lusitanae in the drained abdominal and pleural effusion, and the isolation of L. monocytogenes from the thrombus inside the removed abdominal aorto-bi-iliac endograft allowed for establishment of a specific antibiotic treatment. After a suitable period of clinical improvement, the patient was transferred to a clinical rehabilitation center. At the present time, the patient maintains a good condition. To the best of our knowledge, the present study represents the first described case of thrombotic infection of an aorto-bi-iliac endograft by L. monocytogenes. In the event of graft thrombotic occlusion, L. monocytogenes infection should be considered as a potential cause. In case of complications requiring open conversion, even if not suspected from the medical history of the patient, the possibility of an underlying and occult infection should always be excluded with an in-depth preoperative work-up.

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