A reactive neural network framework for water-loaded acidic zeolites.

Under operating conditions, the dynamics of water and ions confined within protonic aluminosilicate zeolite micropores are responsible for many of their properties, including hydrothermal stability, acidity and catalytic activity. However, due to high computational cost, operando studies of acidic zeolites are currently rare and limited to specific cases and simplified models. In this work, we have developed a reactive neural network potential (NNP) attempting to cover the entire class of acidic zeolites, including the full range of experimentally relevant water concentrations and Si/Al ratios. This NNP has the potential to dramatically improve sampling, retaining the (meta)GGA DFT level accuracy, with the capacity for discovery of new chemistry, such as collective defect formation mechanisms at the zeolite surface. Furthermore, we exemplify how the NNP can be used as a basis for further extensions/improvements which include data-efficient adoption of higher-level (hybrid) references via Δ-learning and the acceleration of rare event sampling via automatic construction of collective variables. These developments represent a significant step towards accurate simulations of realistic catalysts under operando conditions.

Pharmacogenomics-assisted schizophrenia management: A hybrid type 2 effectiveness-implementation study protocol to compare the clinical utility, cost-effectiveness, and barriers.

OBJECTIVES: The response to antipsychotic therapy is highly variable. Pharmacogenomic (PGx) factors play a major role in deciding the effectiveness and safety of antipsychotic drugs. A hybrid type 2 effectiveness-implementation research will be conducted to evaluate the clinical utility (safety and efficacy), cost-effectiveness, and facilitators and barriers in implementing PGx-assisted management compared to standard of care in patients with schizophrenia attending a tertiary care hospital in eastern India. METHODS: In part 1, a randomized controlled trial will be conducted. Adult patients with schizophrenia will be randomized (2: 1) to receive PGx-assisted treatment (drug and regimen selection depending on the results of single-nucleotide polymorphisms in genes DRD2, HTR1A, HTR2C, ABCB1, CYP2D6, CYP3A5, and CYP1A2) or the standard of care. Serum drug levels will be measured. The patients will be followed up for 12 weeks. The primary endpoint is the difference in the Udvalg for Kliniske Undersøgelser Side-Effect Rating Scale score between the two arms. In part 2, the cost-effectiveness of PGx-assisted treatment will be evaluated. In part 3, the facilitators and barriers to implementing PGx-assisted treatment for schizophrenia will be explored using a qualitative design. EXPECTED OUTCOME: The study findings will help in understanding whether PGx-assisted management has a clinical utility, whether it is cost-effective, and what are the facilitators and barriers to implementing it in the management of schizophrenia. TRIAL REGISTRATION: The study has been registered with the Clinical Trials Registry-India (CTRI/2023/08/056210).

Facilitators and barriers to the uptake of COVID-19 vaccine precaution dose among adult population: qualitative analysis across six different states of India.

Introduction: India launched the COVID-19 vaccination drive on 16th January 2021 by vaccinating the adult population above 18 years of age. This was followed by the introduction of an additional precaution dose. As on 18th October 2022, 1,02,66,96,808 (1.02 Billion) first dose and 94, 95, 39,516 (949 Million) second doses of COVID-19 vaccine were administered. However, when compared to the uptake of the primary doses, the precaution dose uptake lagged behind with only 21,75, 12,721 (217 million) doses administered. Even though, the uptake of the primary doses remained optimal, irrespective of different interventions by the Government of India, the uptake of the precaution dose remained poor. In this context, the Ministry of Health & Family Welfare wanted to understand the facilitators and Barriers for precaution dose uptake among adults so that future immunization campaigns could address these issues. Methods: An exploratory qualitative study was conducted to assess the facilitators and barriers for COVID-19 precaution dose uptake at community level across 6 different states in India. From each of the states, two districts with the highest and lowest rates of COVID-19 vaccine precaution dose uptake were selected. In each of these districts, 2 block Primary Healthcare Centres (PHCs), one with high and one with low uptake were identified. Within these block PHCs, a PHC field area with high and low precaution dose uptakes was identified. From the identified sites a minimum of four IDIs, four FGDs were conducted among the community members. KIIs of the State Immunization Officers, District Immunisation Officers, PHC Medical Officers, healthcare workers like Accredited Social Health Activist/Auxiliary Nurse Midwife were also conducted. The data was audio recorded and it was transcribed, translated and analysed using framework approach. Results: It was observed that rise in COVID-19 cases prompted the community to take the precaution dose, this along with the cost of hospitalization and the number of productive days being lost as a result of being infected resulted in vaccine uptake. The fear of non-availability of COVID-19 vaccines latter on also prompted people for vaccine uptake. While the barriers were, poor accessibility to vaccination centers, long hours of travel, poor road connectivity and lack of transportation facilities. However, the most prominent barriers observed across all study sites was that a sense of pandemic fatigue and complacency had developed both among the providers as well as the beneficiaries. Other barriers include differences in vaccination schedules and longer duration between the primary doses of some vaccines. Media was identified to be both a barrier and facilitator for Covid-19 Precaution dose uptake. Even though media played an important role in disseminating information in the beginning of the campaign, it was soon followed by the circulation of both misinformation and disinformation. Discussion: The study identified that dissemination of accurate information and community involvement at each stage of planning and implementation are crucial for the success of any campaign. Efforts should be constantly made to address and re-invent strategies that will be most suitable for the needs of the community. Therefore, in order to ensure successful vaccination campaigns, it is crucial that along with political will it is also important to have a decentralized approach with inter-sectoral coordination with different stakeholders such as healthcare workers, community members and the different departments such as the local self-governments, education department, law & order department etc. These lessons learnt from COVID-19 vaccination campaigns must not be forgotten and must be applied in future vaccination campaigns and while framing public health policies.

Self-care practices and quality of life of filariasis patients in a gram panchayat of Paschim Burdwan district, West Bengal, India.

Background & objectives: Self-care management is one of the important components in the goal of elimination of lymphatic filariasis (LF) and Quality of Life (QoL) has become an important deliverable in the present day health care system. The objective was to assess the self-care management of the affected limb and to find out the quality of life who were suffering from lymphoedema. Methods: This was a community-based cross-sectional epidemiological study conducted during 2019-2020 in a Gourbazar gram panchayat area of Paschim Burdwan district of West Bengal, India. QoL was assessed by Lymphatic Filariasis Specific Quality of life Questionnaire (LFSQQ). Results: Total 115 LF patients were identified with a mean age of 53.9 years. About 26.1% correctly knew the management of the affected area. Out of the 33 patients having cracked skin, around 39.4% used to take care of the affected skin. Overall, median quality of life score was found to be 77.84 (65.90-89.20). Age-wise, median score gradually decreased with increase in age except in the age group of 50-60 years. Males had higher score compared to females (79.54 vs. 76.13). Activity domain score was found to be lowest followed by mobility score, while social and psychological domain score was found to be good. Interpretation & conclusion: Self-care practice is not known to the affected patients. Time has also come to integrate measures like rehabilitation, psychological intervention, social assistance in addition to self-care management to put up a holistic approach of the existing program.

Associação entre marcadores inflamatórios e fatores de risco cardiovascular em mulheres de Kolkata, W.B, Índia / Association between inflammatory markers and cardiovascular risk factors in women from Kolkata, W.B, India / Asociación entre marcadores inflamatorios y factores de riesgo cardiovascular en mujeres de Kolkata, W.B, India

FUNDAMENTO: Recentes pesquisas tem se concentrado no uso de biomarcadores inflamatórios na previsão de risco cardiovascular. Entretanto, a informação é escassa em relação à associação entre esses marcadores inflamatórios com outros fatores de risco cardiovasculares em indianos asiáticos, particularmente em mulheres. OBJETIVO: Explorar a associação entre marcadores inflamatórios tais como proteína C-reativa de alta sensibilidade (PCR-as) e contagem de leucócitos (LEU) e fatores de risco cardiovascular tais como adiposidade geral e central, pressão arterial, variáveis lipídicas e lipoproteicas e glicemia de jejum. MÉTODOS: Conduzimos uma análise transversal de 100 mulheres com idade entre 35-80 anos. As participantes foram selecionadas através da metodologia de amostragem por cluster, de 12 distritos urbanos selecionadas ao acaso na Corporação Municipal de Kolkata, Índia. RESULTADOS: A PCR-as apresentou uma associação significante com o índice de massa corporal (IMC) (p < 0,001) e circunferência da cintura (CC) (p = 0,002). Associações significantes inversas foram observadas entre a lipoproteína de alta densidade colesterol (HDL-c) e ambos marcadores inflamatórios PCR-as (p = 0,031) e LEU (p = 0,014). A apo-lipoproteína A1 (Apo A1) também estava negativamente associada com a PCR-as. A contagem de leucócitos apresentou uma correlação significante com a glicemia de jejum e a razão colesterol total (CT) /HDL-C. Usando regressão logística ajustada para idade, IMC (odds ratio/OR, 1,186; intervalo de confiança/IC, 1,046-1,345; p=0,008) e LEU (OR, 1,045; IC, 1,005-1,087; p=0,027) foram as covariantes significantemente associadas com a PCR-as. CONCLUSÃO: No presente estudo, os fatores de risco tais como IMC, CC e HDL-c e Apo-A1 mostraram uma associação significante com PCR-as. A contagem de leucócitos estava significantemente associada com os níveis de HDL-c, glicemia de jejum, razão CT/HDL-c em mulheres.

BACKGROUND: Recent research has focused on the use of inflammatory biomarkers in the prediction of cardiovascular risk. However, information is scant regarding the association between these inflammatory markers with other cardiovascular risk factors in Asian Indians, particularly in women. OBJECTIVE: To explore the association between inflammatory markers such as high-sensitivity C-reactive protein (hs-CRP) and white blood cell (WBC) count and cardiovascular risk factors such as overall and central adiposity, blood pressure, lipid and lipoprotein variables and fasting glucose. METHODS: We conducted a cross-sectional analysis on 100 women aged 35-80 years. Participants were selected following cluster sampling methodology from 12 different randomly selected urban wards of Kolkata Municipal Corporation. RESULTS: Hs-CRP has a significant association with body mass index (BMI) ( p < 0.001) and waist circumference (WC) (p = 0.002). Significant inverse associations were observed between high-density lipoprotein cholesterol (HDL-C) and both inflammatory markers, hs-CRP (p = 0.031) and WBC count, (p = 0.014). Apolipoprotein A1 (Apo A1) was also negatively associated with hs-CRP. WBC count has significant correlation with fasting glucose and total cholesterol (TC) /HDL-C ratio. Using logistic regression, adjusting for age, BMI (odds ratio/OR, 1.186; confidence interval/CI, 1.046-1.345; p=0.008) and WC (OR, 1.045; CI, 1.005-1.087; p=0.027) were the covariates significantly associated with hs-CRP. CONCLUSION: In the present study, risk factors like BMI, WC, and HDL-C and apo A1 show significant association with hs-CRP. WBC count was significantly correlated with HDL-C, fasting glucose, TC/HDL-C ratio in women.

FUNDAMENTO: Recientes investigaciones se han concentrado en el uso de biomarcadores inflamatorios en la previsión de riesgo cardiovascular. Entre tanto, la información es escasa en relación a la asociación entre esos marcadores inflamatorios con otros factores de riesgo cardiovasculares en indios asiáticos, particularmente en mujeres. OBJETIVO: Explorar la asociación entre marcadores inflamatorios tales como proteína C-reactiva de alta sensibilidad (PCR-as) y recuento de leucocitos (LEU) y factores de riesgo cardiovascular tales como adiposidad general y central, presión arterial, variables lipídicas y lipoproteicas y glucemia de ayuno. MÉTODOS: Condujimos un análisis transversal de 100 mujeres con edad entre 35-80 años. Las participantes fueron seleccionadas a través de la metodología de muestreo por cluster, de 12 distritos urbanos seleccionadas al azar en la Corporación Municipal de Kolkata, India. RESULTADOS: La PCR-as presentó una asociación significativa con el índice de masa corporal (IMC) (r=0,373, p<0,001) y circunferencia de la cintura (CCI) (r=0,301, p=0,002). Asociaciones significativas inversas fueron observadas entre la lipoproteína de alta densidad colesterol (HDL-c) y ambos marcadores inflamatorios (r= -0,220, p=0,031 y r= -0,247, p=0,014 para PCR-as y LEU, respectivamente). La apo-lipoproteína A1 (Apo A1) también estaba negativamente asociada con la PCR-as (r= -0,237, p=0,031). El recuento de leucocitos presentó una correlación significativa con la glucemia de ayuno (r=0,253, p=0,011) y la razón colesterol total (CT) /HDL-C (r=0,284, p=0,004). Usando regresión logística ajustada para edad, IMC (odds ratio/OR, 1,186; intervalo de confianza/IC, 1,046-1,345; p=0,008) y LEU (OR, 1,045; IC, 1,005-1,087; p=0,027) fueron las covariantes significativamente asociadas con la PCR-as. CONCLUSIÓN: En el presente estudio, los factores de riesgo tales como IMC, CCI y HDL-c y Apo-A1 mostraron una asociación significativa con PCR-as. El recuento de leucocitos estaba significativamente asociado a los niveles de HDL-c, glucemia de ayuno, razón CT/HDL-c en mujeres.