A nuclear configuration interaction approach to study nuclear spin effects: an application to ortho- and para-3 He2 @C60.

We introduce a non-orthogonal configuration interaction approach to investigate nuclear quantum effects on energies and densities of confined fermionic nuclei. The Hamiltonian employed draws parallels between confined systems and many-electron atoms, where effective non-Coulombic potentials represent the interactions of the trapped particles. One advantage of this method is its generality, as it offers the potential to study the nuclear quantum effects of various confined species affected by effective isotropic or anisotropic potentials. As a first application, we analyze the quantum states of two 3 He atoms encapsulated in C60 . At the Hartree-Fock level, we observe the breaking of spin and spatial symmetries. To ensure wavefunctions with the correct symmetries, we mix the broken-symmetry Hartree-Fock states within the non-orthogonal configuration interaction expansion. Our proposed approach predicts singly and triply degenerate ground states for the singlet (para-3 He2 @C60 ) and triplet (ortho-3 He2 @C60 ) nuclear spin configurations, respectively. The ortho-3 He2 @C60 ground state is 5.69 cm-1 higher in energy than the para-3 He2 @C60 ground state. The nuclear densities obtained for these states exhibit the icosahedral symmetry of the C60 embedding potential. Importantly, our calculated energies for the lowest 85 states are in close agreement with perturbation theory results based on a harmonic oscillator plus rigid rotor model of 3 He2 @C60 .

Diagnostic performance of two rapid tests for syphilis screening in people living with HIV in Cali, Colombia.

INTRODUCTION: There is insufficient evidence supporting the use of rapid diagnostic tests (RDTs) for syphilis in people living with HIV (PLWH). We evaluated the diagnostic performance of two commercially available RDTs (Bioline and Determine) in PLWH in Cali, Colombia. METHODS: A cross-sectional field validation study on consecutive adults with confirmed HIV diagnosis attending three outpatient clinics. Both RDTs were performed on capillary blood (CB), obtained by finger prick, and sera, by venipuncture. A combination of treponemal enzyme linked immunosorbent assay (ELISA) and Treponema pallidum haemagglutination assay (TPHA) on serum samples was the reference standard. Rapid plasma reagin (RPR) and clinical criteria were added to define active syphilis. Sensitivity and specificity, predictive values and likelihood ratios (LR) of RDTs were estimated with their corresponding 95% confidence interval (95% CI). Stratified analyses by sample type, patient characteristics, non-treponemal titers, operator and re-training were performed. RESULTS: 244 PLWH were enrolled, of whom 112 (46%) had positive treponemal reference tests and 26/234 (11.1%) had active syphilis. The sensitivities of Bioline on CB and sera were similar (96.4% vs 94.6%, p = 0.6). In contrast, Determine had a lower sensitivity on CB than sera (87.5% vs 99.1%, p<0.001). Sensitivities were lower in PLWH not receiving ART (Bioline 87.1% and Determine 64.5%, p<0.001) and for one of the operators (Bioline 85% and Determine 60%, p<0.001). Specificities of the RDTs were > 95% in most analyses. Predictive values were 90% or higher. For active syphilis, the RDTs showed a similar performance pattern but with decreased specificities. CONCLUSION: The studied RDTs have an excellent performance in PLWH to screen for syphilis and potentially for active syphilis, yet Determine performs better on sera than CB. Patient characteristics and potential difficulties operators may face in acquiring enough blood volume from finger pricks should be considered for the implementation and the interpretation of RDTs.

Effect of an ionic antineoplastic agent Cytoreg on blood chemistry in a Wistar rat model.

Cytoreg is an ionic therapeutic agent comprising a mixture of hydrochloric, sulfuric, phosphoric, hydrofluoric, oxalic, and citric acids. In diluted form, it has demonstrated efficacy against human cancers in vitro and in vivo. Although Cytoreg is well tolerated in mice, rats, rabbits, and dogs by oral and intravenous administration, its mechanism of action is not documented. The acidic nature of Cytoreg could potentially disrupt the pH and levels of ions and dissolved gases in the blood. Here, we report the effects of the intravenous administration of Cytoreg on the arterial pH, oxygen and carbon dioxide pressures, and bicarbonate, sodium, potassium, and chloride concentrations. Our results demonstrate that Cytoreg does not disturb the normal blood pH, ion levels, or carbon dioxide content, but increases oxygen levels in rats. These data are consistent with the excellent tolerability of intravenous Cytoreg observed in rabbits, and dogs. The study was approved by the Bioethics Committee of the University of the Andes, Venezuela (CEBIOULA) (approval No. 125) on November 3, 2019.

Skin manifestations in pediatric patients with primary immunodeficiency diseases (PIDs) in a tertiary care hospital in Colombia.

BACKGROUND: The current literature describes the characteristics of some skin manifestations in the context of primary immunodeficiency diseases (PIDs), also known as inborn errors of the immune system. However, there are hardly any data on the epidemiological trends of skin manifestations and PIDs in Latin America (LA). We aimed to describe the characteristics of patients with skin manifestations and the diagnosis of a PID treated at a tertiary hospital in Colombia. METHODS: This was a retrospective observational study. Data were taken from the institutional database of pediatric PIDs, which includes 306 patients under 18 years of age who attended a tertiary care center in Cali, Colombia for inpatient or outpatient services between December 2013 and December 2018. A trained third-year dermatology resident reviewed the electronic clinical records of all the patients in the database and double-checked patients who presented with cutaneous signs and symptoms. RESULTS: A total of 83 patients out of the original 306 patients (27.1%) presented with some type of cutaneous manifestation. Of these patients, 56.6% had atopic dermatitis, 56.6% reported at least one episode of skin infection, and some of the patients had both of these manifestations. Infections were more frequent in the PID group of combined immunodeficiency associated with well-defined syndromes and atopic dermatitis in the group of antibody deficiencies. CONCLUSIONS: It is important to recognize dermatological clinical characteristics in patients with PIDs. More studies are necessary to establish recommendations regarding the approach of diagnosis and management of these patients.

Stigma, participation restriction and mental distress in patients affected by leprosy, cutaneous leishmaniasis and Chagas disease: a pilot study in two co-endemic regions of eastern Colombia.

BACKGROUND: Leprosy, cutaneous leishmaniasis (CL) and Chagas disease (CD) are neglected tropical diseases with a high psychosocial burden (PSB). These conditions are endemic in Norte de Santander and Arauca in Colombia, but data on the related PSB are scarce. Therefore, we assessed mental distress, participation restriction and stigma among CD, CL and leprosy patients. METHODS: In 2018, 305 leprosy, CD or CL patients were interviewed using a self-report questionnaire to assess mental distress, participation scale for participation restriction and explanatory model interview catalogue (EMIC) for stigma. Descriptive statistics and the significance of median score differences were compared. RESULTS: Fifty percent of CD patients and 49% of leprosy patients exhibited mental distress, percentages which were significantly higher than that of CL (26%). Twenty-seven percent of leprosy patients experienced participation restriction, which was lower for CL (6%) and CD (12%). Median EMIC scores were significantly higher for leprosy patients than for CD (27%) and CL (17%) patients. CONCLUSIONS: We found high levels of PSB among leprosy, CD and CL patients. Mental distress was highest among CD patients. Participation restriction and stigma were more prevalent in leprosy patients. Rural residence or lower educational status may impact PSB. Further investigation is needed to formulate evidence-based, holistic interventions.

Comorbidities among adults living with hiv from two healthcare centers in Colombia / Comorbilidad entre adultos viviendo con VIH en dos centros de atención en Colombia

Objective: To determine the prevalence of comorbidities among adults living with HIV from two healthcare centers in Colombia, and to identify factors associated with comorbidity-free years. Methods: Observational, retrospective medical chart review study. Summary statistics for demographic and clinical characteristics were developed and relationship between comorbidity-free years were analyzed through Kaplan-Meier analysis and Cox regression. Results: 669 clinical charts were included, 71.7% were male and 16.1% were 50 years or older, 69.96% had at least one comorbidity. The most frequent comorbidities were dislipidemia(15.06%), hypertension(5.67%), risk factors were tobacco use(15.33%), alcohol intake(24.36%) and drugs abuse (14.66%). Discussion: These findings are consistent with previous reports showing the underlying processes of patients, producing multiple comorbidities. Conclusions: Significant proportion of patients have comorbidities that may increase risk of other complications or reduced comorbidity-free years. Poly-pharmacy among HIV+ adults need to be addressed to ensure adherence and minimize drug-drug interactions.

Objetivo: Determinar la prevalencia de comorbilidades entre adultos viviendo con VIH en dos centros de atención en Colombia e identificar los factores asociados con años libres de comorbilidad . Metodos: Revisión observacional retrospectiva de historias clínicas. Resumen de estadísticas de características demográficas y clínicas y análisis de correlación entre características clínicas a través de pruebas de Kaplan-Meier y regresión de Cox. Resultados: Se analizaron 669 historias clínicas, 71.7% fueron hombres y 16.1% tuvieron 50 años o más, 69.96% tuvieron al menos una comorbilidad. Las comorbilidades más frecuentes fueron dislipidemia(15.06%), hipertensión (5.67%), los factores de riesgo fueron el uso de tabaco (15.33%), ingesta de alcohol (24.36%) y abuso de drogas (14.66%). Discusión: Estos hallazgos son consistentes con reportes previos que evidencian los procesos subyacentes que llevan a múltiples comorbilidades. Conclusiones: Una proporción significativa de pacientes tiene comorbilidades que pueden aumentar el riesgo de otras condiciones o los años libres de comorbilidad. La polifarmacia en pacientes HIV+ debe hacerse de manera que se asegure la adherencia y se minimicen las interacciones entre medicamentos.

Novel mutation in ABBC9 gene associated with congenital hypertrichosis and acromegaloid facial features, without cardiac or skeletal anomalies: a new phenotype.

INTRODUCTION: Mutations in ABCC9 are associated with Cantú syndrome (CS), a very rare genetic disorder characterized by congenital hypertrichosis, acromegaloid facial appearance (AFA), cardiomegaly, and skeletal anomalies. CASE REPORT: We report an 8-year-old female patient with congenital generalized hypertrichosis and coarse facial appearance but without cardiovascular or skeletal compromise. Whole exome sequencing revealed a novel de novo heterozygous mutation in ABCC9. In addition, the genotype and phenotype of the patient were compared with those of the patients reported in the literature and with other related conditions that include AFA, hypertrichosis and AFA, and CS. CONCLUSION: This is the first report of a South-American patient with mutation in ABCC9. We propose that her phenotype is a part of a spectrum of features associated with congenital hypertrichosis and mutations in ABCC9, which differs from CS and related disorders. Whole exome sequencing enabled the identification of the causality of this disease characterized by high clinical and genetic heterogeneity.

Fast and accurate prediction of proton affinities: revisiting the extended Koopmans' theorem for protons.

In this work we propose schemes based on the extended Koopmans' theorem for quantum nuclei (eKT), in the framework of the any particle molecular orbital approach (APMO/KT), for the quantitative prediction of gas phase proton affinities (PAs). The performance of these schemes has been tested on a set of 300 organic molecules containing diverse functional groups. The APMO/KT scheme scaled by functional group (APMO/KT-SC-FG) displays an overall mean absolute error of 1.1 kcal mol-1 with respect to experimental data. Its performance in PA calculations is similar to that of post-Hartree-Fock composite methods or that of the APMO second order proton propagator (APMO/PP2) approach. The APMO/KT-SC-FG scheme is also employed to predict PAs of polyfunctional molecules such as the Nerve Agent VX and the 20 common α-amino acids, finding excellent agreement with available theoretical and/or experimental data. The accuracy of the predictions demonstrates that the APMO/KT-SC-FG scheme is a low-cost alternative to adiabatic methods for the calculation of accurate PAs. One of the most appealing features of the APMO/KT-SC-FG scheme, is that PAs can be derived from one single-point APMO Hartree-Fock calculation.

Mortalidad asociada a infección por el virus de Chikungunya / Mortality case associated with Chikungunya virus infection

La infección por el virus de Chikungunya presenta manifestaciones clínicas típicas: fiebre, erupción cutánea y artralgia. La enfermedad es generalmente autolimitada y de evolución benigna. Las complicaciones graves y la muerte ocurren en raras ocasiones y en pacientes con factores de riesgo, principalmente en aquellos con comorbilidades o que se encuentran en edades extremas de la vida. En este artículo describimos un paciente, sin comorbilidades previas conocidas, con infección por el virus de Chickungunya que progresó rápidamente a disfunción orgánica múltiple y murió luego de 36 horas de su ingreso. Este caso ilustra la dificultad del diagnóstico y el tratamiento de la infección grave por el virus de Chikungunya.

Chikungunya virus infection has typical clinical manifestations such as fever, rash and arthralgia. The disease is usually self-limiting and has a benign course. Serious complications and death occur rarely in patients with Chikungunya virus infection and usually happen in patients with risk factors, particularly in those with comorbidities or at extreme ages of life. In the present article, we describe a patient without comorbidities that progressed rapidly to multiple organ failure and died 36 hours after admission associated to Chikungunya virus infection. This case exemplifies the challenges of diagnosis and management of severe Chikungunya virus infection.