Role of the Solvent and Intramolecular Hydrogen Bonds in the Antioxidative Mechanism of Prenylisoflavone from Leaves of Vatairea guianensis.

This work discusses the electron structure, antioxidative properties, and solvent contribution of two new antioxidant molecules discovered, named S10 and S11, extracted from a medicinal plant called Vatairea guianensis, found in the Amazon rain-forest. To gain a better understanding, a study using density functional theory coupled with the polarizable-continuum model and the standard 6-311++G(d,p) basis set was conducted. The results indicate that S10 has a higher antioxidant potential than S11, confirming the experimental expectations. In the gas phase, the hydrogen atom transfer route dominates the hydrogen scavenging procedure. However, in the water solvents, the antioxidant mechanism prefers the sequential proton loss electron transfer mechanism. Furthermore, the solvent plays a fundamental role in the antioxidant mechanism. The formation of an intramolecular OH···OCH3 hydrogen bond is crucial for accurately describing the hydrogen scavenging phenomenon, better aligning with the experimental data. The results suggest that the two isoflavones investigated are promising for the pharmacologic and food industries.

pyBrick-DNA: A Python-Based Environment for Automated Genetic Component Assembly.

Genetic component assembly is key in the simulation and implementation of genetic circuits. Automating this process, thus accelerating prototyping, is a necessity. We present pyBrick-DNA, a software written in Python, that assembles components for the construction of genetic circuits. pyBrick-DNA (colab.pyBrick.com) is a user-friendly environment where scientists can select genetic sequences or input custom sequences to build genetic assemblies. All components are modularly fused to generate a ready-to-go single DNA fragment. It includes Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR) and plant gene-editing components. Hence, pyBrick-DNA can generate a functional CRISPR construct composed of a single-guided RNA integrated with Cas9, promoters, and terminator elements. The outcome is a DNA sequence, along with a graphical representation, composed of user-selected genetic parts, ready to be synthesized and cloned in vivo. Moreover, the sequence can be exported as a GenBank file allowing its use with other synthetic biology tools.

Peritoneal Dialysis during the COVID-19 Pandemic Is an Effective Treatment in Developing Countries: A Report from Mexico.

INTRODUCTION: During the height of the coronavirus disease-19 (COVID-19) pandemic, some renal replacement therapy (RRT) modalities were insufficient, forcing medical centers to diversify the RRT modalities offered. In this study, we reported the outcomes of chronic peritoneal dialysis (PD) patients and acute PD in critically ill patients during COVID-19 pandemic in a tertiary care medical center in Mexico. METHODS: This descriptive, longitudinal, observational, retrospective study included 47 adult patients with atypical pneumonia in a tertiary care medical center in Mexico during the first and second waves of the COVID-19 pandemic. Chronic PD patients and PD incident patients due to acute kidney injury (AKI) were included. RESULTS: Forty-seven patients were studied (29 chronic PD patients and 18 incident PD patients due to AKI); median age was 59 (48-68) years; 63.8% were men. The ultrafiltrate volume per day was 815 (596.1-1,193.2) mL. Overall mortality was 61.7%, 55.2% in chronic PD patients, and 72.2% in PD incident patients due to AKI. A higher Sequential Organ Failure Assessment (SOFA) score, the need for mechanical ventilation at admission, and the requirement for vasopressors were predictors for mortality (p < 0.01). CONCLUSION: In low- and lower-middle-income countries, PD was a valid alternative for RRT during the COVID-19 pandemic. In AKI patients, PD can correct hyperkalemia, acidosis, uremia, and volume overload; however, there was higher mortality in PD incident patients due to AKI. The main risk factors for mortality were a high SOFA score at admission, the need for invasive mechanical ventilation, and the requirement for vasopressors.

[Autoimmune/inflammatory syndrome induced by adjuvants. Case report]. / Síndrome autoinmunitario/inflamatorio inducido por adyuvantes. Reporte de caso.

Background: The indiscriminate application of substances for aesthetic purposes, such as silicone in breast implants, leads to the production of common local signs such as inflammation, skin irregularities, edema, erythema, vascular neoformations, and ulcers, which can evolve into general symptoms such as fever, asthenia, weakness, arthralgia or activate the immune system abnormally, causing the appearance of autoimmune diseases. This set of signs and symptoms is called adjuvant-induced autoimmune/inflammatory syndrome. Clinical case: We present the case of a 50-year-old woman with a history of silicone-based breast implants who spontaneously developed a hemorrhagic coagulopathy, type A acquired hemophilia was documented, that is, autoantibodies against coagulation factor VIII. Thanks to the work of a multidisciplinary team, it is possible to successfully diagnose and treat the patient with bridging agents, implant removal and management of associated symptoms. Conclusion: the importance of knowing the pathology is recognized, which, although it is rare, when it occurs has a high mortality rate if it is not diagnosed and treated on time.

Introducción: la aplicación de sustancias con fines estéticos de forma indiscriminada, como es el caso de la silicona en los implantes mamarios, llevan a la producción de signos locales comunes como: inflamación, irregularidad en la piel, edema, eritema, neoformaciones vasculares y úlceras, que pueden evolucionar a síntomas generales como la fiebre, astenia, adinamia, artralgias o a activar, de manera anómala, el sistema inmunitario, causando la aparición de enfermedades autoinmunitarias. A este conjunto de signos y síntomas se le denomina síndrome autoinmunitario/inflamatorio inducido por adyuvantes. Caso clínico: presentamos el caso de una mujer de 50 años con antecedente de implantes mamarios a base de silicona que desarrolla, de manera espontánea, una coagulopatía hemorrágica, se documenta hemofilia tipo A adquirida, es decir, autoanticuerpos contra el factor VIII de la coagulación. Gracias al trabajo de un equipo multidisciplinario se consigue diagnosticar y tratar de manera exitosa a la paciente con agentes de puente, remoción de los implantes y manejo de los síntomas asociados. Conclusión: se reconoce la importancia de conocer la patología que, si bien es rara, cuando se presenta tiene alta tasa de mortalidad si no se diagnostica y trata a tiempo.

Size and Quality of Quantum Mechanical Data Set for Training Neural Network Force Fields for Liquid Water.

Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy of calculation is based on the model considered to describe the atomic interactions. In particular, ab initio molecular dynamics (AIMD) has the accuracy of density functional theory (DFT) and thus is limited to small systems and a relatively short simulation time. In this scenario, Neural Network Force Fields (NNFFs) have an important role, since they provide a way to circumvent these caveats. In this work, we investigate NNFFs designed at the level of DFT to describe liquid water, focusing on the size and quality of the training data set considered. We show that structural properties are less dependent on the size of the training data set compared to dynamical ones (such as the diffusion coefficient), and a good sampling (selecting data reference for the training process) can lead to a small sample with good precision.

Tricuspid Valve-in-Valve Procedure with An Edwards S3 Valve in a 15-kg Child in Latin America

ABSTRACT A 5-year-old child, weighing 15 kg, with three previous sternotomies, presented with right heart failure due to severe stenosis and regurgitation of the bioprosthetic tricuspid valve. A percutaneous tricuspid valve-in-valve procedure with an Edwards S3 valve was ofered for compassionate use, performed with no complications and with a significant clinical condition improvement.

Tricuspid Valve-in-Valve Procedure with An Edwards S3 Valve in a 15-kg Child in Latin America.

A 5-year-old child, weighing 15 kg, with three previous sternotomies, presented with right heart failure due to severe stenosis and regurgitation of the bioprosthetic tricuspid valve. A percutaneous tricuspid valve-in-valve procedure with an Edwards S3 valve was ofered for compassionate use, performed with no complications and with a significant clinical condition improvement.

Rare Case of Primary Adenoid Cystic Carcinoma of the Lung With Bilateral Kidney and Liver Metastasis.

Adenoid cystic carcinoma (ACC) is a rare epithelial tumor that is found in the salivary glands. It is typically slow-growing and follows an indolent course. While it can hematogenously spread to the lungs, distant metastases are rarely reported. Primary ACC in the lung is not common and makes up only 0.04-0.2% of all primary lung tumors. In addition, metastasis of the ACC to liver and bilateral kidneys is not common frequently documented. In this case report, we present a patient with unusual metastases of ACC, as well as non-specific symptoms that warrant discussion for ACC as potential differentials in the appropriate clinical setting.

Anticipating Facial Nerve Position Using Three-Dimensional Tractography During the Preoperative Assessment of Cerebellopontine Angle Tumors.

OBJECTIVE: We aim to evaluate the usefulness of preoperative facial nerve tractography in determining the facial nerve position in cerebellopontine angle tumor resection and its value in helping to preserve facial nerve function during surgery. METHODS: A prospective study was designed to include patients presenting with cerebellopontine angle tumors. Three-dimensional reconstruction of facial nerve tractography was performed and added to the usual preoperative testing in all patients. Facial nerve position was compared between tractography results and surgical findings. Moreover, facial nerve function was evaluated at baseline and during follow-up. RESULTS: Fifteen patients were included for analysis. Complete resection was obtained in 5 patients, near-total resection was achieved in 8 patients, and partial resection in 2 patients. We found a strong statistically significant concordance between the preoperative facial nerve tractography reconstruction and the intraoperative findings (complete concordance in 86.66% of all the cases; κ = 0.784; P < 0.0001). Facial nerve anatomic structure was preserved in all patients during surgery. At 6 months follow-up, 66.66% of patients had a facial nerve normal function or a mild dysfunction. CONCLUSIONS: Preoperative facial nerve tractography reconstruction showed a high correlation with intraoperative findings. Preoperative tractography information regarding facial nerve position and its cisternal course is valuable information and could help the surgeon in increasing the safety of the procedure during cerebellopontine angle tumor surgery.

Translational design for limited resource settings as demonstrated by Vent-Lock, a 3D-printed ventilator multiplexer.

BACKGROUND: Mechanical ventilators are essential to patients who become critically ill with acute respiratory distress syndrome (ARDS), and shortages have been reported due to the novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). METHODS: We utilized 3D printing (3DP) technology to rapidly prototype and test critical components for a novel ventilator multiplexer system, Vent-Lock, to split one ventilator or anesthesia gas machine between two patients. FloRest, a novel 3DP flow restrictor, provides clinicians control of tidal volumes and positive end expiratory pressure (PEEP), using the 3DP manometer adaptor to monitor pressures. We tested the ventilator splitter circuit in simulation centers between artificial lungs and used an anesthesia gas machine to successfully ventilate two swine. RESULTS: As one of the first studies to demonstrate splitting one anesthesia gas machine between two swine, we present proof-of-concept of a de novo, closed, multiplexing system, with flow restriction for potential individualized patient therapy. CONCLUSIONS: While possible, due to the complexity, need for experienced operators, and associated risks, ventilator multiplexing should only be reserved for urgent situations with no other alternatives. Our report underscores the initial design and engineering considerations required for rapid medical device prototyping via 3D printing in limited resource environments, including considerations for design, material selection, production, and distribution. We note that optimization of engineering may minimize 3D printing production risks but may not address the inherent risks of the device or change its indications. Thus, our case report provides insights to inform future rapid prototyping of medical devices.

Quantitative Proteomic Analysis of Cervical Cancer Tissues Identifies Proteins Associated With Cancer Progression.

BACKGROUND/AIM: To date, several proteomics studies in cervical cancer (CC) have focused mainly on squamous cervical cancer (SCC). Our study aimed to discover and clarify differences in SCC and CAD that may provide valuable information for the identification of proteins involved in tumor progression, in CC as a whole, or specific for SCC or CAD. MATERIALS AND METHODS: Total protein extracts from 15 individual samples corresponding to 5 different CC tissue types were compared with a non-cancerous control group using bidimensional liquid chromatography-mass spectrometry (2D LC-MS/MS), isobaric tags for relative and absolute quantitation (ITRAQ), principal component analysis (PCA) and gene set enrichment analysis (GSEA). RESULTS: A total of 622 statistically significant different proteins were detected. Exocytosis-related proteins were the most over-represented, accounting for 25% of the identified and quantified proteins. Based on the experimental results, reticulocalbin 3 (RCN3) and Ras-related protein Rab-14 (RAB14) were chosen for further downstream in vitro and vivo analyses. RCN3 was overexpressed in all CC tissues compared to the control and RAB14 was overexpressed in squamous cervical cancer (SCC) compared to invasive cervical adenocarcinoma (CAD). In the tumor xenograft experiment, RAB14 protein expression was positively correlated with increased tumor size. In addition, RCN3-expressing HeLa cells induced a discrete size increment compared to control, at day 47 after inoculation. CONCLUSION: RAB14 and RCN3 are suggested as potential biomarkers and therapeutic targets in the treatment of CC.

Tumor ENPP1 (CD203a)/Haptoglobin Axis Exploits Myeloid-Derived Suppressor Cells to Promote Post-Radiotherapy Local Recurrence in Breast Cancer.

ABSTRACT: Locoregional failure (LRF) in patients with breast cancer post-surgery and post-irradiation is linked to a dismal prognosis. In a refined new model, we identified ectonucleotide pyrophosphatase/phosphodiesterase 1/CD203a (ENPP1) to be closely associated with LRF. ENPP1hi circulating tumor cells (CTC) contribute to relapse by a self-seeding mechanism. This process requires the infiltration of polymorphonuclear myeloid-derived suppressor cells and neutrophil extracellular trap (NET) formation. Genetic and pharmacologic ENPP1 inhibition or NET blockade extends relapse-free survival. Furthermore, in combination with fractionated irradiation, ENPP1 abrogation obliterates LRF. Mechanistically, ENPP1-generated adenosinergic metabolites enhance haptoglobin (HP) expression. This inflammatory mediator elicits myeloid invasiveness and promotes NET formation. Accordingly, a significant increase in ENPP1 and NET formation is detected in relapsed human breast cancer tumors. Moreover, high ENPP1 or HP levels are associated with poor prognosis. These findings unveil the ENPP1/HP axis as an unanticipated mechanism exploited by tumor cells linking inflammation to immune remodeling favoring local relapse. SIGNIFICANCE: CTC exploit the ENPP1/HP axis to promote local recurrence post-surgery and post-irradiation by subduing myeloid suppressor cells in breast tumors. Blocking this axis impairs tumor engraftment, impedes immunosuppression, and obliterates NET formation, unveiling new opportunities for therapeutic intervention to eradicate local relapse and ameliorate patient survival. This article is highlighted in the In This Issue feature, p. 1171.

Spatiotemporal Surveillance of SARS-CoV-2 in the Sewage of Three Major Urban Areas in Peru: Generating Valuable Data Where Clinical Testing Is Extremely Limited.

Peru has been severely affected by the COVID-19 pandemic. By January 2022, Peru had surpassed 200 000 COVID-19 deaths, constituting the highest death rate per capita worldwide. Peru has had several limitations during the pandemic: insufficient testing access, limited contact tracing, a strained medical infrastructure, and many economic hurdles. These limitations hindered the gathering of accurate information about infected individuals with spatial resolution in real time, a critical aspect of effectively controlling the pandemic. Wastewater monitoring for SARS-CoV-2 RNA offered a promising alternative for providing needed population-wide information to complement health care indicators. In this study, we demonstrate the feasibility and value of implementing a decentralized SARS-CoV-2 RNA wastewater monitoring system to assess the spatiotemporal distribution of COVID-19 in three major cities in Peru: Lima, Callao, and Arequipa. Our data on viral loads showed the same trends as health indicators such as incidence and mortality. Furthermore, we were able to identify hot spots of contagion within the surveyed urban areas to guide the efforts of health authorities. Viral decay in the sewage network of the cities studied was found to be negligible (<2%). Overall, our results support wastewater monitoring for SARS-CoV-2 as a valuable and cost-effective tool for monitoring the COVID-19 pandemic in the Peruvian context.

Access to paediatric cardiac surgery in Colombia: a population-based study.

OBJECTIVES: Globally congenital heart disease mortality is declining, yet the proportion of infant deaths attributable to heart disease rises in Colombia and other middle-sociodemographic countries. We aimed to assess the accessibility of paediatric cardiac surgery (PCS) to children <18 years of age in 2016 in the South American country of Colombia. METHODS: In Bogotá, Colombia, a multi-national team used cross-sectional and retrospective cohort study designs to adapt and evaluate 4 health system indicators at the national level: first, the population with timely geographic access to an institution providing PCS; second, the number of paediatric cardiac surgeons; third, this specialized procedure volume and its national distribution; and fourth, the 30-day perioperative mortality rate after PCS in Colombia. RESULTS: Geospatial mapping approximates 64% (n = 9 894 356) of the under-18 Colombian population lives within 2-h drivetime of an institution providing PCS. Twenty-eight cardiovascular surgeons report performing PCS, 82% (n = 23) with formal training. In 2016, 1281 PCS procedures were registered, 90% of whom were performed in 6 of the country's 32 departments. National non-risk-adjusted all-cause 30-day perioperative mortality rate after PCS was 2.73% (n = 35). CONCLUSIONS: Colombia's paediatric population had variable access to cardiac surgery in 2016, largely dependent upon geography. While the country may have the capacity to provide timely, high-quality care to those who need it, our study enables future comparative analyses to measure the impact of health system interventions facilitating healthcare equity for the underserved populations across Colombia and the Latin American region.

Leptin and its receptor are overexpressed in breast cancer tissue of postmenopausal Mexican-Mestizo women with obesity.

The aim of this study was to investigate the expression of leptin (LEP) and its receptor (LEPR) in breast cancer tissue of postmenopausal women with different body mass indexes (BMI), as well as the relationship of this expression with the rate of recurrence free survival (RFS). Leptin and LEPR expression, determined by immunohistochemistry, were studied in breast cancer tissues of 154 patients. Qualitative and semi-quantitative analysis of protein expression was performed by the H-Score method, through the ImageJ's IHC Profiler software. Kaplan-Meier survival analysis and log-rank statistic were used to estimate RFS differences. Protein expression of LEP, was significantly higher in women with overweight or with obesity, when compared to women with normal BMI (P = 0.032 and P = 0.013, respectively). We also observed a significantly higher expression of LEPR in breast tumor cells of women with obesity (58.8%), when compared to women with normal BMI (32.7%) (P = 0.007). Five-year survival rate, regarding LEPR expression, was 82.4% when positive and 94% when negative (P = 0.024). In the Cox proportional-hazards regression model, LEPR expression represented a risk factor for disease recurrence after adjustment for confounding factors (HR = 4.67; 95% CI: 1.13-19.31; P = 0.033). In conclusion, postmenopausal women with obesity and breast cancer present higher LEP and LEPR expression in breast tumors, when compared to women with normal BMI. Independently from BMI, women with tumors LEPR positive have worst RFS, when compared to women with tumors LEPR negative.

Primary extraosseous dural chondrosarcoma: a case report.

BACKGROUND: Dural chondrosarcoma is a very rare intracranial tumor, given that meninges do not normally contain cartilaginous tissue from which it can originate. We present a case of primary extraosseous dural chondrosarcoma. CASE PRESENTATION: A 48-year-old woman presented to our tertiary center neurosurgery consultation with progressive headache, vomiting, vertigo, and gait instability of 5 months' duration. An initial brain CT revealed a large parietal mass with gross calcifications and subtle hyperostosis of the inner table. Subsequent brain MRI showed a heterogeneous expansive lesion with a honey-comb enhancement. Discussion of intra- or extra-axial location was warranted, and finally, initial presurgical suspicion of meningioma arose although some atypical imaging features were detected. The differential diagnosis included solitary fibrous tumor-hemangiopericytoma and dural metastasis. Total resection of the lesion was performed, extra-axial origin was confirmed, and pathology resulted in a primary dural chondrosarcoma. CONCLUSION: The importance of this case presentation lies in the unusual nature of the final diagnosis, the brief literature review and differential diagnosis with emphasis on imaging pearls, as well as the useful reminder for physicians to consider less frequent diseases when key findings do not unambiguously lead to the usual suspects.

Anemia ferropénica en lactantes ingresados en un servicio de Pediatría / Iron deficiency anemia in infants admitted to a Pediatric service

Fundamento: la anemia se define como una reducción de la concentración de hemoglobina por debajo de los valores registrados en las personas sanas. En Cuba, al igual que en el resto del mundo, la anemia ferropénica constituye un problema de salud, con elevada frecuencia en pacientes pediátricos. Objetivo: identificar dentro de un conjunto de factores de riesgo biológicos, cuáles tienen mayor asociación a la anemia ferropénica en lactantes hospitalizados en sala de pediatría del Hospital Luis Díaz Soto. Métodos: estudio descriptivo, de corte transversal. El universo estuvo conformado por 384 lactantes y la muestra la constituyeron 105 pacientes. Se realizó un muestreo aleatorio simple. Para identificar dentro de un grupo de factores de riesgo biológico sobre la aparición de anemia ferropénica, se realizó análisis univariado mediante la prueba de independencia X2. Se calculó el OR para aquellas variables que según prueba de X2 se mostraron estadísticamente significativas. Resultados: se constató prevalencia de anemia ferropénica en lactantes ingresados en más de la mitad de la muestra estudiada (61 porciento). Se determinó que la lactancia materna exclusiva por menos de seis meses (OR: 2,1; IC: 1,9-2,5) y la alimentación complementaria (OR: 1,5; IC: 1,3-2,4) constituyen factores de riesgo en el lactante ingresado para la aparición de anemia ferropénica. Conclusiones: la prevalencia de anemia ferropénica en lactantes ingresados en sala de pediatría del Hospital Luis Díaz Soto en el periodo de mayo a 2019 a mayo de 2020, fue alta y se comportó entre los valores esperados en lactantes hospitalizados (AU)

Background: anemia is defined as a reduction in hemoglobin concentration below the values recorded in healthy persons. In Cuba, as in the rest of the world, iron deficiency anemia is a health problem, with a high frequency in pediatric patients. Objective: to identify within a group of biological risk factors, which ones have a greater association with iron deficiency anemia in infants hospitalized in the pediatric ward of the Luis Díaz Soto Hospital. Methods: a descriptive, cross-sectional study was carried out. The universe was made up of 384 infants and the sample was made up of 105 patients. A simple random sampling was made. In order to identify within a group of biological risk factors on the appearance of iron-deficiency anemia, unvaried analysis was carried out by means of the X2 independence test. The OR was calculated for those variables which, according to the X2 test, were statistically significant. Results: prevalence of iron-deficiency anemia was found in infants admitted in more than half of the studied sample (61 percent). It was determined that exclusive breastfeeding for less than six months (OR: 2,1; IC: 1,9-2,5) and complementary feeding (OR: 1,5; IC: 1,3-2,4) were risk factors for iron-deficiency anemia in the infant admitted. Conclusions: the prevalence of iron-deficiency anemia in infants admitted to the pediatric ward of the Luis Díaz Soto Hospital during the period May 2019 to May 2020 is high and is among the expected values in hospitalized infants (AU)

Anemia ferropénica en lactantes ingresados en un servicio de Pediatría / Iron deficiency anemia in infants admitted to a Pediatric service

RESUMEN Fundamento: la anemia se define como una reducción de la concentración de hemoglobina por debajo de los valores registrados en las personas sanas. En Cuba, al igual que en el resto del mundo, la anemia ferropénica constituye un problema de salud, con elevada frecuencia en pacientes pediátricos. Objetivo: identificar dentro de un conjunto de factores de riesgo biológicos, cuáles tienen mayor asociación a la anemia ferropénica en lactantes hospitalizados en sala de pediatría del Hospital Luis Díaz Soto. Métodos: estudio descriptivo, de corte transversal. El universo estuvo conformado por 384 lactantes y la muestra la constituyeron 105 pacientes. Se realizó un muestreo aleatorio simple. Para identificar dentro de un grupo de factores de riesgo biológico sobre la aparición de anemia ferropénica, se realizó análisis univariado mediante la prueba de independencia X2. Se calculó el OR para aquellas variables que según prueba de X2 se mostraron estadísticamente significativas. Resultados: se constató prevalencia de anemia ferropénica en lactantes ingresados en más de la mitad de la muestra estudiada (61 %). Se determinó que la lactancia materna exclusiva por menos de seis meses (OR: 2,1; IC: 1,9-2,5) y la alimentación complementaria (OR: 1,5; IC: 1,3-2,4) constituyen factores de riesgo en el lactante ingresado para la aparición de anemia ferropénica. Conclusiones: la prevalencia de anemia ferropénica en lactantes ingresados en sala de pediatría del Hospital Luis Díaz Soto en el periodo de mayo a 2019 a mayo de 2020, fue alta y se comportó entre los valores esperados en lactantes hospitalizados.

ABSTRACT Background: anemia is defined as a reduction in hemoglobin concentration below the values recorded in healthy persons. In Cuba, as in the rest of the world, iron deficiency anemia is a health problem, with a high frequency in pediatric patients. Objective: to identify within a group of biological risk factors, which ones have a greater association with iron deficiency anemia in infants hospitalized in the pediatric ward of the Luis Díaz Soto Hospital. Methods: a descriptive, cross-sectional study was carried out. The universe was made up of 384 infants and the sample was made up of 105 patients. A simple random sampling was made. In order to identify within a group of biological risk factors on the appearance of iron-deficiency anemia, unvaried analysis was carried out by means of the X2 independence test. The OR was calculated for those variables which, according to the X2 test, were statistically significant. Results: prevalence of iron-deficiency anemia was found in infants admitted in more than half of the studied sample (61 %). It was determined that exclusive breastfeeding for less than six months (OR: 2,1; IC: 1,9-2,5) and complementary feeding (OR: 1,5; IC: 1,3-2,4) were risk factors for iron-deficiency anemia in the infant admitted. Conclusions: the prevalence of iron-deficiency anemia in infants admitted to the pediatric ward of the Luis Díaz Soto Hospital during the period May 2019 to May 2020 is high and is among the expected values in hospitalized infants.

Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water.

Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it is necessary to perform simulations at the ab initio level, including quantum mechanical effects both for electrons and nuclei. This comes at a high computational cost, given that the structural and dynamical properties tend to require long timescales and large simulation cells. In this work, we evaluate the errors that density functional theory (DFT)-based simulations routinely incur into due time- and size-scale limitations. These errors are evaluated using neural-network-trained force fields that are accurate at the level of DFT methods. We compare different exchange and correlation potentials for properties of bulk water that require large timescales. We show that structural properties are less dependent on the system size and that dynamical properties such as the diffusion coefficient have a strong dependence on the simulation size and timescale. Our results facilitate comparisons of DFT-based simulation results with experiments and offer a path to discriminate between model and convergence errors in these simulations.