The role of water bridge on gas adsorption and transportation mechanisms in organic shale.

This work introduces and discusses the impacts of the water bridge on gas adsorption and diffusion behaviors in a shale gas-bearing formation. The density distribution of the water bridge has been analyzed in micropores and meso-slit by molecular dynamics. Na+ and Cl- have been introduced into the system to mimic a practical encroachment environment and compared with pure water to probe the deviation in water bridge distribution. Additionally, practical subsurface scenarios, including pressure and temperature, are examined to reveal the effects on gas adsorption and diffusion properties, determining the shale gas transportation in realistic shale formation. The outcomes suggest carbon dioxide (CO2) usually has higher adsorption than methane (CH4) with a water bridge. Increasing temperature hinders gas adsorption, density distribution decreases in all directions. Increasing pressure facilitates gas adsorption, particularly as a bulk phase in the meso-slit, whereas it restricts gas diffusion by enhancing the interaction strength between gas and shale. Furthermore, ions make the water bridge distributes more unity and shifts to the slit center, impeding gas adsorption onto shale while encouraging gas diffusion. This study provides updated guidelines for gas adsorption and transportation characteristics and supports the fundamental understanding of industrial shale gas exploration and transportation.

Thirty-day risk of digoxin toxicity among older adults co-prescribed trimethoprim-sulfamethoxazole versus amoxicillin: A population-based cohort study.

IMPORTANCE: Trimethoprim-sulfamethoxazole (TMP-SMX) may increase digoxin concentration, a medication with a narrow therapeutic index. Small changes in digoxin concentration could predispose individuals to the risk of toxicity. OBJECTIVE: To characterize the risk of digoxin toxicity in older adults taking digoxin following co-prescription of TMP-SMX compared with co-prescription of amoxicillin. DESIGN, SETTINGS, AND PARTICIPANTS: Retrospective population-based cohort study in Ontario, Canada (2002-2020) using linked health care data. Participants comprised 47,961 older adults taking digoxin (58% women; median age 80 years [interquartile range 74-86]) who were newly treated with TMP-SMX (n = 10,273) compared with those newly treated with amoxicillin (n = 37,688). EXPOSURE: Co-prescription of TMP-SMX versus amoxicillin in older adults concurrently taking digoxin. MAIN OUTCOME AND MEASURE: The primary outcome was a hospital encounter (i.e., hospital admission or emergency department visit) with digoxin toxicity within 30 days of the antibiotic prescription. Inverse probability of treatment weighting on the propensity score was used to balance comparison groups on indicators of baseline health. Weighted risk ratios (RR) were obtained using modified Poisson regression and weighted risk differences (RD) using binomial regression. The number needed to harm (NNH) was calculated as 1/RD. RESULTS: A hospital encounter with digoxin toxicity occurred in 49/10,273 (0.48%) patients treated with TMP-SMX versus 32/37,688 (0.08%) in those treated with amoxicillin (weighted RR, 5.71 [95% confidence interval (CI), 3.19 to 10.24]; weighted RD, 0.39% [95% CI, 0.25% to 0.53%]; NNH 256 [95% CI, 233 to 400]). CONCLUSION AND RELEVANCE: In older adults taking digoxin, the 30-day risk of a hospital encounter with digoxin toxicity was nearly 6 times higher in those co-prescribed TMP-SMX versus amoxicillin, although the absolute risk difference was low (0.4%). Physicians should prescribe an alternative antibiotic when clinically appropriate. If TMP-SMX must be co-prescribed with digoxin (if the benefit is believed to outweigh the risk), digoxin should be dose-reduced on an individual basis.

Giant Effect of CO2 Injection on Multiphase Fluid Adsorption and Shale Gas Production: Evidence from Molecular Dynamics.

Carbon dioxide (CO2) injection in unconventional gas-bearing shale reservoirs is a promising method for enhancing methane recovery efficiency and mitigating greenhouse gas emissions. The majority of methane is adsorbed within the micropores and nanopores (≤50 nm) of shale, which possess extensive surface areas and abundant adsorption sites for the sequestration system. To comprehensively discover the underlying mechanism of enhanced gas recovery (EGR) through CO2 injection, molecular dynamics (MD) provides a promising way for establishing the shale models to address the multiphase, multicomponent fluid flow behaviors in shale nanopores. This study proposes an innovative method for building a more practical shale matrix model that approaches natural underground environments. The grand canonical Monte Carlo (GCMC) method elucidates gas adsorption and sequestration processes in shale gas reservoirs under various subsurface conditions. The findings reveal that previously overlooked pore slits have a significant impact on both gas adsorption and recovery efficiency. Based on the simulation comparisons of absolute and excess uptakes inside the kerogen matrix and the shale slits, it demonstrates that nanopores within the kerogen matrix dominate the gas adsorption while slits dominate the gas storage. Regarding multiphase, multicomponent fluid flow in shale nanopores, moisture negatively influences gas adsorption and carbon storage while promoting methane recovery efficiency by CO2 injection. Additionally, saline solution and ethane further impede gas adsorption while facilitating displacement. Overall, this work elucidates the substantial effect of CO2 injection on fluid transport in shale formations and advances the comprehensive understanding of microscopic gas flow and recovery mechanisms with atomic precision for low-carbon energy development.

High-Throughput Computing to Automate Population-Based Studies to Detect the 30-Day Risk of Adverse Outcomes After New Outpatient Medication Use in Older Adults with Chronic Kidney Disease: A Clinical Research Protocol.

Background: Safety issues are detected in about one third of prescription drugs in the years following regulatory agency approval. Older adults, especially those with chronic kidney disease, are at particular risk of adverse reactions to prescription drugs. This protocol describes a new approach that may identify credible drug-safety signals more efficiently using administrative health care data. Objective: To use high-throughput computing and automation to conduct 700+ drug-safety cohort studies in older adults in Ontario, Canada. Each study will compare 74 acute (30-day) outcomes in patients who start a new prescription drug (new users) to a group of nonusers with similar baseline health characteristics. Risks will be assessed within strata of baseline kidney function. Design and setting: The studies will be population-based, new-user cohort studies conducted using linked administrative health care databases in Ontario, Canada (January 1, 2008, to March 1, 2020). The source population for these studies will be residents of Ontario aged 66 years or older who filled at least one outpatient prescription through the Ontario Drug Benefit (ODB) program during the study period (all residents have universal health care, and those aged 65+ have universal prescription drug coverage through the ODB). Patients: We identified 3.2 million older adults in the source population during the study period and built 700+ initial medication cohorts, each containing mutually exclusive groups of new users and nonusers. Nonusers were randomly assigned cohort entry dates that followed the same distribution of prescription start dates as new users. Eligibility criteria included a baseline estimated glomerular filtration rate (eGFR) measurement within 12 months before the cohort entry date (median time was 71 days before cohort entry in the new user group), no prior receipt of maintenance dialysis or a kidney transplant, and no prior prescriptions for drugs in the same subclass as the study drug. New users and nonusers will be balanced on ~400 baseline health characteristics using inverse probability of treatment weighting on propensity scores within 3 strata of baseline eGFR: ≥60, 45 to <60, <45 mL/min per 1.73 m2. Outcomes: We will compare new user and nonuser groups on 74 clinically relevant outcomes (17 composites and 57 individual outcomes) in the 30 days after cohort entry. We used a prespecified approach to identify these 74 outcomes. Statistical analysis plan: In each cohort, we will obtain eGFR-stratum-specific weighted risk ratios and risk differences using modified Poisson regression and binomial regression, respectively. Additive and multiplicative interaction by eGFR category will be examined. Drug-outcome associations that meet prespecified criteria (identified signals) will be further examined in additional analyses (including survival, negative-control exposure, and E-value analyses) and visualizations. Results: The initial medication cohorts had a median of 6120 new users per cohort (interquartile range: 1469-38 839) and a median of 1 088 301 nonusers (interquartile range: 751 697-1 267 009). Medications with the largest number of new users were amoxicillin trihydrate (n = 1 000 032), cephalexin (n = 571 566), prescription acetaminophen (n = 571 563), and ciprofloxacin (n = 504,374); 19% to 29% of new users in these cohorts had an eGFR <60 mL/min per 1.73 m2. Limitations: Despite our use of robust techniques to balance baseline indicators and to control for confounding by indication, residual confounding will remain a possibility. Only acute (30-day) outcomes will be examined. Our data sources do not include nonprescription (over-the-counter) drugs or drugs prescribed in hospitals and do not include outpatient prescription drug use in children or adults <65 years. Conclusion: This accelerated approach to conducting postmarket drug-safety studies has the potential to more efficiently detect drug-safety signals in a vulnerable population. The results of this protocol may ultimately help improve medication safety.

Contexte: Des problèmes d'innocuité sont détectés dans environ un tiers des médicaments d'ordonnance au cours des années qui suivent leur approbation par l'organisme de réglementation. Les personnes âgées, en particulier celles qui sont atteintes d'insuffisance rénale chronique, sont particulièrement exposées aux effets indésirables des médicaments d'ordonnance. Ce protocole décrit une nouvelle approche qui, à partir des données administratives du système de santé, pourrait permettre d'identifier plus efficacement les signaux crédibles sur la sécurité des médicaments. Objectif: Utiliser l'informatique à haut débit et l'automatisation pour mener plus de 700 études de cohorte sur l'innocuité des médicaments chez les adultes âgés résidant en Ontario (Canada). Chaque étude comparera 74 résultats aigus (30 jours) chez des patients qui commencent un nouveau médicament sur ordonnance (nouveaux utilisateurs) à ceux d'un groupe de non-utilisateurs avec des caractéristiques de santé initiales similaires. Les risques seront évalués par strates de la fonction rénale initiale. Cadre et type d'étude: Études populationnelles de cohortes de nouveaux utilisateurs de médicaments menées à l'aide des bases de données administratives couplées du système de santé ontarien (Canada). Période étudiée: du 1er janvier 2008 au 1er mars 2020. Population source: les Ontariens de 66 ans ou plus ayant rempli au moins une ordonnance pour patient non hospitalisé par l'entremise du Program de médicaments de l'Ontario (PMO) pendant la période de l'étude (tous les résidents de la province bénéficient d'un système de soins de santé universel; les personnes âgées de 65 ans et plus bénéficient d'une couverture universelle des médicaments d'ordonnance par l'intermédiaire du PMO). Sujets: Nous avons identifié 3,2 millions d'adultes âgés dans la population source au cours de la période d'étude et constitué plus de 700 cohortes de médicaments, chacune contenant des groupes mutuellement exclusifs de nouveaux utilisateurs et de non-utilisateurs. Les non-utilisateurs se sont vu attribuer au hasard des dates d'entrée dans la cohorte qui suivaient les dates de début d'ordonnance des nouveaux utilisateurs. Les critères d'admissibilité étaient d'avoir une mesure initiale du débit de filtration glomérulaire estimé [DFGe] dans les 12 mois précédant la date d'entrée dans la cohorte (dans le groupe des nouveaux utilisateurs, le délai médian était de 71 jours avant l'entrée dans la cohorte), ne pas suivre de dialyze chronique, ne pas avoir eu de greffe rénale et n'avoir jamais eu de prescription d'un médicament de la même sous-classe que le médicament à l'étude. Les nouveaux utilisateurs et les non-utilisateurs seront jumelés selon environ 400 caractéristiques de santé initiales à l'aide de la probabilité inverse de traitement pondérée selon les scores de propension dans les trois strates de mesure du DFGe initial: ≥60 ml/min/1,73 m2; 45 à <60 ml/min/1,73 m2 et <45 ml/min/1,73 m2. Résultats: Nous comparerons les groupes de nouveaux utilisateurs et de non-utilisateurs selon 74 critères de jugement cliniquement pertinents (17 critères composites et 57 critères individuels) pendant les 30 jours suivant l'entrée dans la cohorte. Une approche prédéfinie a permis de déterminer ces 74 résultats. Plan d'analyze statistique: Dans chaque cohorte, nous calculerons les différences de risque (par régression de Poisson) et les rapports de risque (par régression binomiale) pondérés pour chaque strate de DFGe. Les interactions additives et multiplicatives par catégorie de DFGe seront examinées. Les associations médicaments-résultats répondant à des critères prédéfinis (signaux identifiés) seront examinées plus avant dans des analyses supplémentaires (survie, exposition à des témoins négatifs, analyses de la valeur E, etc.) et des visualizations. Résultats: Dans les cohortes initiales de médicaments, les médianes sont de 6 120 nouveaux utilisateurs (intervalle interquartile de 1 469 à 38 839) et de 1 088 301 non-utilisateurs (intervalle interquartile de 751 697 à 1 267 009). Les médicaments comptant le plus grand nombre de nouveaux utilisateurs sont le trihydrate d'amoxicilline (n = 1 000 032), la céfalexine (n = 571 566), l'acétaminophène sur ordonnance (n = 571 563) et la ciprofloxacine (n = 504 374). De 19 à 29 % des nouveaux utilisateurs dans ces cohortes présentaient un DFGe < 60 ml/min/1.73 m2. Limites: Malgré l'utilization de techniques robustes pour équilibrer les indicateurs de base et pour contrôler le risque de confusion par indication, il pourrait subsister des facteurs de confusion résiduels. Seuls les résultats aigus (30 jours) seront examinés. Nos sources de données ne comprennent pas les médicaments sans ordonnance (en vente libre) ni les médicaments prescrits dans les hôpitaux, et n'incluent pas l'utilization de médicaments sur ordonnance en ambulatoire chez les enfants ou les adultes de moins de 65 ans. Conclusion: Cette approche accélérée pour la réalisation d'études d'innocuité des médicaments après leur mise en marché a le potentiel de détecter efficacement les effets indésirables de ces médicaments dans une population vulnérable. Les résultats de ce protocole serviront à améliorer l'innocuité des médicaments.

In vitro and in vivo evaluation of the antimicrobial, antioxidant, cytotoxic, hemolytic activities and in silico POM/DFT/DNA-binding and pharmacokinetic analyses of new sulfonamide bearing thiazolidin-4-ones.

In this work, Schiff bases and Thiazolidin-4-ones, were synthesized using Sonication and Microwave techniques, respectively. The Schiff base derivatives (3a-b) were synthesized via the reaction of Sulfathiazole (1) with benzaldehyde derivatives (2a-b), followed by the synthesis of 4-thiazoledinone (4a-b) derivatives by cyclizing the synthesized Schiff bases through thioglycholic acid. All the synthesized compounds were characterized by spectroscopic techniques such as FT IR, NMR and HRMS. The synthesized compounds were tested for their in vitro antimicrobial and antioxidant and in vivo cytotoxicity and hemolysis ability. The synthesized compounds displayed better antimicrobial and antioxidant activity and low toxicity in comparison to reference drugs and negative controls, respectively. The hemolysis test revealed the compounds exhibit lower hemolytic effects and hemolytic values are comparatively low and the safety of compounds is in comparison with standard drugs. Theoretical calculations were carried out by using the molecular operating environment (MOE) and Gaussian computing software and observations were in good agreement with the in vitro and in vivo biological activities. Petra/Osiris/Molinspiration (POM) results indicate the presence of three combined antibacterial, antiviral and antitumor pharmacophore sites. The molecular docking revealed the significant binding affinities and non-bonding interactions between the compounds and Erwinia Chrysanthemi (PDB ID: 1SHK). The molecular dynamics simulation under in silico physiological conditions revealed a stable conformation and binding pattern in a stimulating environment. HighlightsNew series of Thaiazolidin-4-one derivatives have been synthesized.Sonication and microwave techniques are used.Antimicrobial, Antioxidant, cytotoxicity, and hemolysis activities were observed for all synthesized compounds.Molecular Docking and DFT/POM analyses have been predicted.Communicated by Ramaswamy H. Sarma.

Brownian motion of soft particles near a fluctuating lipid bilayer.

The dynamics of a soft particle suspended in a viscous fluid can be changed by the presence of an elastic boundary. Understanding the mechanisms and dynamics of soft-soft surface interactions can provide valuable insights into many important research fields, including biomedical engineering, soft robotics development, and materials science. This work investigates the anomalous transport properties of a soft nanoparticle near a visco-elastic interface, where the particle consists of a polymer assembly in the form of a micelle and the interface is represented by a lipid bilayer membrane. Mesoscopic simulations using a dissipative particle dynamics model are performed to examine the impact of micelle's proximity to the membrane on its Brownian motion. Two different sizes are considered, which correspond to ≈10-20nm in physical units. The wavelengths typically seen by the largest micelle fall within the range of wavenumbers where the Helfrich model captures fairly well the bilayer mechanical properties. Several independent simulations allowed us to compute the micelle trajectories during an observation time smaller than the diffusive time scale (whose order of magnitude is similar to the membrane relaxation time of the largest wavelengths), this time scale being hardly accessible by experiments. From the probability density function of the micelle normal position with respect to the membrane, it is observed that the position remains close to the starting position during ≈0.05τd (where τd corresponds to the diffusion time), which allowed us to compare the negative excess of mean-square displacement (MSD) to existing theories. In that time range, the MSD exhibits different behaviors along parallel and perpendicular directions. When the micelle is sufficiently close to the bilayer (its initial distance from the bilayer equals approximately twice its gyration radius), the micelle motion becomes quickly subdiffusive in the normal direction. Moreover, the temporal evolution of the micelle MSD excess in the perpendicular direction follows that of a nanoparticle near an elastic membrane. However, in the parallel direction, the MSD excess is rather similar to that of a nanoparticle near a liquid interface.

Green synthesis, antibacterial and antifungal evaluation of new thiazolidine-2,4-dione derivatives: molecular dynamic simulation, POM study and identification of antitumor pharmacophore sites.

In this study, a series of thiazolidine-2,4-dione derivatives 3a-i were synthesized and evaluated for antibacterial activity against Gram-positive and Gram-negative strains of Bacillus licheniformis, Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus. Newly prepared thiazolidine (TZD) derivatives were further screened separately for in vitro antifungal activity against cultures of fungal species, namely, Aspergillus niger, Alternaria brassicicola, Chaetomium murorum, Fusarium oxysporum, Lycopodium sp. and Penicillium notatum. The electron-donating substituents (-OH and -OCH3) and electron-withdrawing substituents (-Cl and -NO2) on the attached arylidene moieties of five-membered heterocyclic ring enhanced the broad spectrum of antimicrobial and antifungal activities. The molecular docking study has revealed that compound 3h strongly interacts with the catalytic residues of the active site of the ß-carbonic anhydrase (P. aeruginosa) and has the best docking score. In silico pharmacokinetics studies showed the drug-likeness and non-toxic nature of the synthesized compounds, which indicates the combined antibacterial, antiviral and antitumor pharmacophore sites of the targeted drug. This work demonstrates that potential TZD derivatives bind to different types of bacterial and fungal pathogens for circumventing their activities and opens avenues for the development of newer drug candidates that can target bacterial and fungal pathogens.Communicated by Ramaswamy H. Sarma.

Influence of the Suchana intervention on exclusive breastfeeding and stunting among children aged under 6 months in the Sylhet region of Bangladesh.

Exclusive breastfeeding (EBF) provides significant health benefits to children. However, mothers may find it difficult to continue EBF for 6 months. The present analysis aimed to examine the influence of the Suchana intervention-a large-scale programme implemented with the aim of improving the health and nutritional status of mothers and children from poor households in the Sylhet region of Bangladesh-on EBF and stunting among children under 6 months. Baseline and endline data were obtained from the Suchana evaluation. EBF was defined as an infant (<6 months) only receiving breast milk in the previous 24 h. Childhood stunting was defined as a length-for-age z-score of less than -2 among children of the same age. Multiple logistic regression analysis was used to assess the associations of the Suchana intervention with EBF and stunting. EBF prevalence improved from 64% at baseline to 85% at the endline in the intervention area, with the intervention group having 2.25 times higher odds of EBF compared to the control group. Stunting prevalence reduced from 28% at baseline to 24% at the endline in the intervention group, but after controlling for covariates, the association between stunting and the intervention was not significant. However, the interaction analysis showed significantly lower stunting prevalence among EBF children in both intervention and control areas. The Suchana intervention had a positive impact on the EBF practice of rural children in a vulnerable region of Bangladesh, and EBF was identified as a significant factor associated with stunting. The findings suggest that the continuation of the EBF intervention has the potential to have an impact on reducing stunting in the region, highlighting the importance of promoting EBF to improve child health and development.

Childhood adversities and risk of posttraumatic stress disorder and major depression following a motor vehicle collision in adulthood.

AIMS: Childhood adversities (CAs) predict heightened risks of posttraumatic stress disorder (PTSD) and major depressive episode (MDE) among people exposed to adult traumatic events. Identifying which CAs put individuals at greatest risk for these adverse posttraumatic neuropsychiatric sequelae (APNS) is important for targeting prevention interventions. METHODS: Data came from n = 999 patients ages 18-75 presenting to 29 U.S. emergency departments after a motor vehicle collision (MVC) and followed for 3 months, the amount of time traditionally used to define chronic PTSD, in the Advancing Understanding of Recovery After Trauma (AURORA) study. Six CA types were self-reported at baseline: physical abuse, sexual abuse, emotional abuse, physical neglect, emotional neglect and bullying. Both dichotomous measures of ever experiencing each CA type and numeric measures of exposure frequency were included in the analysis. Risk ratios (RRs) of these CA measures as well as complex interactions among these measures were examined as predictors of APNS 3 months post-MVC. APNS was defined as meeting self-reported criteria for either PTSD based on the PTSD Checklist for DSM-5 and/or MDE based on the PROMIS Depression Short-Form 8b. We controlled for pre-MVC lifetime histories of PTSD and MDE. We also examined mediating effects through peritraumatic symptoms assessed in the emergency department and PTSD and MDE assessed in 2-week and 8-week follow-up surveys. Analyses were carried out with robust Poisson regression models. RESULTS: Most participants (90.9%) reported at least rarely having experienced some CA. Ever experiencing each CA other than emotional neglect was univariably associated with 3-month APNS (RRs = 1.31-1.60). Each CA frequency was also univariably associated with 3-month APNS (RRs = 1.65-2.45). In multivariable models, joint associations of CAs with 3-month APNS were additive, with frequency of emotional abuse (RR = 2.03; 95% CI = 1.43-2.87) and bullying (RR = 1.44; 95% CI = 0.99-2.10) being the strongest predictors. Control variable analyses found that these associations were largely explained by pre-MVC histories of PTSD and MDE. CONCLUSIONS: Although individuals who experience frequent emotional abuse and bullying in childhood have a heightened risk of experiencing APNS after an adult MVC, these associations are largely mediated by prior histories of PTSD and MDE.

Prior differences in previous trauma exposure primarily drive the observed racial/ethnic differences in posttrauma depression and anxiety following a recent trauma.

BACKGROUND: Racial and ethnic groups in the USA differ in the prevalence of posttraumatic stress disorder (PTSD). Recent research however has not observed consistent racial/ethnic differences in posttraumatic stress in the early aftermath of trauma, suggesting that such differences in chronic PTSD rates may be related to differences in recovery over time. METHODS: As part of the multisite, longitudinal AURORA study, we investigated racial/ethnic differences in PTSD and related outcomes within 3 months after trauma. Participants (n = 930) were recruited from emergency departments across the USA and provided periodic (2 weeks, 8 weeks, and 3 months after trauma) self-report assessments of PTSD, depression, dissociation, anxiety, and resilience. Linear models were completed to investigate racial/ethnic differences in posttraumatic dysfunction with subsequent follow-up models assessing potential effects of prior life stressors. RESULTS: Racial/ethnic groups did not differ in symptoms over time; however, Black participants showed reduced posttraumatic depression and anxiety symptoms overall compared to Hispanic participants and White participants. Racial/ethnic differences were not attenuated after accounting for differences in sociodemographic factors. However, racial/ethnic differences in depression and anxiety were no longer significant after accounting for greater prior trauma exposure and childhood emotional abuse in White participants. CONCLUSIONS: The present findings suggest prior differences in previous trauma exposure partially mediate the observed racial/ethnic differences in posttraumatic depression and anxiety symptoms following a recent trauma. Our findings further demonstrate that racial/ethnic groups show similar rates of symptom recovery over time. Future work utilizing longer time-scale data is needed to elucidate potential racial/ethnic differences in long-term symptom trajectories.

Machine learning algorithms to identify cluster randomized trials from MEDLINE and EMBASE.

BACKGROUND: Cluster randomized trials (CRTs) are becoming an increasingly important design. However, authors of CRTs do not always adhere to requirements to explicitly identify the design as cluster randomized in titles and abstracts, making retrieval from bibliographic databases difficult. Machine learning algorithms may improve their identification and retrieval. Therefore, we aimed to develop machine learning algorithms that accurately determine whether a bibliographic citation is a CRT report. METHODS: We trained, internally validated, and externally validated two convolutional neural networks and one support vector machine (SVM) algorithm to predict whether a citation is a CRT report or not. We exclusively used the information in an article citation, including the title, abstract, keywords, and subject headings. The algorithms' output was a probability from 0 to 1. We assessed algorithm performance using the area under the receiver operating characteristic (AUC) curves. Each algorithm's performance was evaluated individually and together as an ensemble. We randomly selected 5000 from 87,633 citations to train and internally validate our algorithms. Of the 5000 selected citations, 589 (12%) were confirmed CRT reports. We then externally validated our algorithms on an independent set of 1916 randomized trial citations, with 665 (35%) confirmed CRT reports. RESULTS: In internal validation, the ensemble algorithm discriminated best for identifying CRT reports with an AUC of 98.6% (95% confidence interval: 97.8%, 99.4%), sensitivity of 97.7% (94.3%, 100%), and specificity of 85.0% (81.8%, 88.1%). In external validation, the ensemble algorithm had an AUC of 97.8% (97.0%, 98.5%), sensitivity of 97.6% (96.4%, 98.6%), and specificity of 78.2% (75.9%, 80.4%)). All three individual algorithms performed well, but less so than the ensemble. CONCLUSIONS: We successfully developed high-performance algorithms that identified whether a citation was a CRT report with high sensitivity and moderately high specificity. We provide open-source software to facilitate the use of our algorithms in practice.

Clinical Outcome of 0.2% Glyceryl Trinitrate Topical Ointment Compared to Lateral Internal Sphincterotomy in the Treatment of Patient with Chronic Anal Fissure: A Randomized Control Trial.

The objective of study was to evaluate the clinical outcome of topical 0.2% Glyceryl trinitrate topical (GTN) ointment in the treatment of chronic anal fissure. This randomized control trial was carried out in the Colorectal Surgery Unit, Department of Surgery, Bangabandhu Sheikh Mujib Medical University (BSMMU), Bangladesh from May 2015 to April 2016. Total 94 patients were included in this trial, where 47(50.0%) patients were treated by 0.2% GTN ointment as Trial group 12 hourly for 8 weeks and 47(50.0%) patients by lateral internal sphincterotomy (LIS) as Control group in this study. Patients were randomized in two groups by lottery following purposive sampling. Post-procedural outcome variables with 6 months follow up were evaluated. Majority of the patients were found in between 20 to 40 years of age in both groups. The mean age was 34.6±10.4 years and 33.2±8.6 years in GTN and LIS respectively. Overall male female ratio was 0.88:1. All (100.0%) patients presented with pain in anus and 86.15% patients presented with per rectal bleeding. Pain relief in GTN arm versus LIS arm in 2nd and 6th week was 55.31% vs. 76.6%, 74.5% vs. 87.23% with no significant difference between two groups. But at 6 month it was 57.44% vs. 93.6% respectively. The fall in pain relief at 6th month in GTN arm was due to recurrence of fissure. At the end of 2nd, 6th week and 6month, cessation of bleeding improved gradually in both groups after treatment but the improvement was significantly better in LIS group than in GTN group indicating sphincterotomy stops bleeding better. Healing after 2nd week in both groups was minimum but equal 2(4.26%) patients. After 6 weeks LIS group had significant better healing than GTN 40(85.1%) versus 26(55.3%) with p value <0.001. In 6 month time GTN group had increased healing but LIS group had significant better healing than GTN group 42(89.36) vs. 32(68.08) with p value 0.004. Transient flatus and liquid incontinence were 8.51% and 6.4% respectively in LIS group with 0.0% in GTN group. Headache and recurrence were significantly higher in GTN group 61.7% and 34.04% with p<0.001. Lateral internal anal sphincterotomy is superior to the topical application of 0.2% nitroglycerin ointment in the treatment of chronic anal fissure with the advantages of good symptomatic relief, high rate of healing and a very low rate of transient continence disturbances.

Antibiotic point prevalence survey at a tertiary healthcare hospital in India: Identifying strategies to improve the antibiotic stewardship program immediately after a COVID-19 wave.

Background: The COVID-19 pandemic has substantially affected the antibiotic stewardship activities in most hospitals of India. Aims: We conducted an antibiotic point prevalence survey (PPS) immediately after the decline of a major COVID-19 wave at a dedicated COVID-19 hospital. By doing so we aimed to identify the antibiotic prescription patterns, identify factors influencing the choice of antibiotics, and identify/develop strategies to improve the antibiotic stewardship program in such setups. Methods: The PPS was single-centred, cross-sectional, and retrospective in nature. Patients admitted in various wards and intensive care units (ICUs) between September 2021 to October 2021 were included in our PPS. Results: Of the included 460 patients, 192 were prescribed antibiotics. Of these 192 patients, ICU-admitted patients had the highest number of antibiotics prescribed i.e. 2.09 ± 0.92. Only a minor fraction (7.92 %) of antibiotics prescriptions were on the basis of culture reports. Most of the antibiotics were prescribed empirically by the parenteral route. The most common group of antibiotics prescribed were third-generation cephalosporins. Carbapenems were the most common designated antibiotics prescribed. A large number of patients (22.40 %) were prescribed a double anaerobic coverage. Conclusion: The strategies that we identified to improve the antibiotic stewardship program at our institute included reviving the culture of sending culture reports to prescribe antibiotics, improving surgical prophylaxis guidelines, training resident doctors to categorize antibiotic prescriptions appropriately, closely monitoring prescriptions providing double anaerobic coverage, and improving the electronic medical record system for improving prescription auditing.

Evaluation of Short Term Outcome of Stapled Transanal Rectal Resection (STARR) for ODS (Obstructed Defecation Syndrome) by Comparing Pre and Post-operative ODS Score.

Obstructed defecation syndrome (ODS) is a common anorectal problem and it can be corrected by various surgical approaches but most of these have high recurrence and complication rates. Antonio Longo introduced Stapled transanal rectal resection (STARR) in 2003 as a minimally invasive transanal operation for correction ODS associated with rectocele and or rectal intussusception. This study was designed to assess the short term outcome of Stapled Transanal Rectal Resection (STARR) as a surgical treatment of Obstructed Defecation Syndrome (ODS). This is a quasi experimental study which was carried out in the department of Colorectal Surgery, Bangabandhu Sheikh Mujib Medical University, Dhaka, Bangladesh from May 2016 to June 2017. Seventeen (17) patients were included in the study. Patients with obstructed defecation syndrome and rectocele and or rectal intussusception admitted in the department of Colorectal Surgery were enrolled in the study as per inclusion and exclusion criteria. History, clinical examination, Proctoscopy, Colonoscopy and MR Defecography was done for evaluation of the patients. During evaluation preoperative Longo's ODS score of every patient also determined and compared with postoperative ODS score. The patient was followed up regularly at one, three and six months after each operation. The ODS score in 82.35% patients improved significantly. The postoperative score was high (13-15) only in 02(11.8%) patients probably due to presence of physiological factors. Post-operative defecatory urgency was developed in only 02(11.76%) patients. Major postoperative complication like hemorrhage or rectovaginal fistula did not develop in any patient. STARR is an effective, less invasive and simple procedure for the treatment of ODS with rectocele and/or rectal intussusception without major morbidity but other physiological causes of ODS should exclude preoperatively because its presence makes the surgical intervention fruitless.

Insights into the Molecular Competitive Adsorption Mechanism of CH4/CO2 in a Kerogen Matrix in the Presence of Moisture, Salinity, and Ethane.

Carbon dioxide (CO2) injection in shale and coal seam gas reservoirs has become one of the most popular ways to promote methane (CH4) production. However, geological factors affecting the CO2 enhanced gas recovery (CO2-EGR) projects have not been studied in great depth, including underground moisture, subsurface water salinity, and other gases accompanying CH4. Thus, a hybrid methodology of molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulation is employed to reveal the gas adsorption and displacement mechanisms at a fundamental molecular level. This study generates a type II-D kerogen matrix as the adsorbent. The simulation environment includes 0-5 wt % moisture content, 0-6 mol/L NaCl saline, and 0-5 wt % C2H6 for up to 30 MPa at 308, 338, and 368 K. The impressions of moisture, C2H6, and salinity on gas adsorption and competitive adsorption characteristics are analyzed and discussed. On the basis of the simulation results, the preloaded H2O molecules negatively influence CH4 adsorption, leading to a 44.9% reduction at 5 wt % moisture content. Additionally, 6 mol/L NaCl within 5 wt % moisture content exhibits a further 9.8% reduction on the basis of the moisture effect. C2H6 presents a more noticeable negative impact, of which 5 wt % results in a 73.2% reduction in CH4 adsorption. Moreover, the competitive process indicator, preferential selectivity SCO2/CH4, is analyzed and discussed in the presence of the mentioned factors. Moisture positively influences SCO2/CH4, salinity promotes SCO2/CH4, and C2H6 develops SCO2/CH4. These factors would encourage the displacement processes of CH4 by CO2 injection. This study provides essential information for better gas resource estimation and gas recovery improvement in unconventional systems.

Outcome of lymph node tuberculosis management with conventional treatment with and without prednisolone.

The outcome of lymph node tuberculosis (LNTB) management with conventional anti-tubercular treatment alone is unsatisfactory. We conducted a randomised open-label controlled clinical trial in the Department of Respiratory Medicine in Government Institute of Dhaka, Bangladesh from April 2017 to March 2019. Compared with controls, 54 patients of LNTB received category 1 anti-tubercular treatment with additional prednisolone after randomisation. Complete resolution in 21/54 (75%) and 7 (26.9%), symptomatic improvement in 26 (92.9%) and 22 (84.6%) and complications in 11 (39.28%) and 16 (61.53%) were observed in the treatment and control group, respectively. Thus, we recommend the use of steroids in this setting.

Ultrafast conversion of carcinogenic 4-nitrophenol into 4-aminophenol in the dark catalyzed by surface interaction on BiPO4/g-C3N4 nanostructures in the presence of NaBH4.

The heterogeneous catalytic conversion of pollutants into useful industrial compounds is a two-goals at once process, which is highly recommended from the environmental, economic, and industrial points of view. In this regard, design materials with high conversion ability for a specific application is required to achieve such a goal. Herein, the synthesis conditions for the fabrication of BiPO4 nanorod bundles supported on g-C3N4 nanosheets as heterojunction composites was achieved using a facile ex situ chemical deposition for the reductive conversion of carcinogenic 4-nitrophenol (4-NP) into 4-aminophenol (4-AP). To better understand the mechanistic reduction pathways, BiPO4/g-C3N4 composites with varying ratios where obtained. The morphology and structure of BiPO4/g-C3N4 composites were checked using several methods: XRD, FE-SEM, HRTEM, XPS, and FT-IR, and it was found that hexagonal phase BiPO4 nanorod bundles were randomly distributed on the g-C3N4 nanosheets. Overall, the reduction ability of BiPO4/g-C3N4 composites was far better than bare BiPO4 and g-C3N4. A total reductive conversion of 4-NP at a concentration of 10 mg L-1 into 4-AP was found with 50% BiPO4/g-C3N4 composite within only one minute of reaction. Moreover, the presence of reducing agent (NaBH4) enhanced the kinetic rate constant up to 2.914 min-1 using 50% BiPO4/g-C3N4, which was much faster than bare BiPO4 (0.052 min-1) or g-C3N4 (0.004 min-1). The effects of some operating parameters including the initial concentration of 4-NP and catalyst dosage were also evaluated during the experiments. BiPO4/g-C3N4 showed great stability and recyclability, wherein, the catalytic reduction efficiency remains the same after five runs. A plausible 4-NP reduction mechanism was discussed. The high catalytic activity with the good stability of BiPO4/g-C3N4 make it a potential candidate for the reduction of nitroaromatic compounds in real wastewaters.

Correction: Ultrafast conversion of carcinogenic 4-nitrophenol into 4-aminophenol in the dark catalyzed by surface interaction on BiPO4/g-C3N4 nanostructures in the presence of NaBH4.

[This corrects the article DOI: 10.1039/D1RA02852A.].

Validation study of an ex vivo porcine auricular model for simulation training in otoplasty.

OBJECTIVE: To perform a validation assessment of a novel porcine ex vivo model for otoplasty training. METHODS: A total of nine otolaryngology trainees performed a standard approach otoplasty on a porcine ear. They completed a series of tasks including posterior skin incision, anterior scoring, Mustardé suture placement and concha-mastoid suture placement. Trainees completed a post-task questionnaire assessing face validity, global content validity and task-specific content validity. RESULTS: Trainees' median scores for the porcine model were: 4 for face validity (interquartile range, 3-4), 5 for global content validity (interquartile range, 4-5) and 4 for task-specific content validity (interquartile range, 4-4). CONCLUSION: This study is the first to formally validate the ex vivo porcine auricular model as a useful tool for training in otoplasty. The model should be incorporated into simulation training for otoplasty in order to improve learning, enable acquisition of specific surgical skills and improve operative outcomes.

The Role of Histological Assessment of Distal Doughnut in Low Anterior Resection for Low Rectal Cancer.

Anterior resection (AR), especially low anterior resection (LAR), for low rectal cancer and colorectal anastomosis is a technical challenge to surgeons. But by using circular stapling devices now it is possible make more LARs technically feasible. A stapled end-to-end colorectal anastomosis is increasingly adopted following a low anterior resection for low rectal cancer. This descriptive cross-sectional study was carried out in the department of Surgery, Bangabandhu Sheikh Mujib Medical University, Dhaka, Bangladesh from December 2015 to December 2016. The ensuing doughnuts created from the stapling device are routinely sent for histological analysis. However, its efficacy remains debatable. This study aims to determine the role of sending distal doughnut for histological examination following a stapled end-to-end colorectal anastomosis done in low anterior resection for low rectal cancers.