Conectar
by Nour Aboalhaija, Hala Abulawi, Rania Hamed, Mohammad Alwahsh, Fatma Afifi, Heba Syaj, Elham Abusharieh, Ismail Abaza
Chiliadenus montanus (Vahl) Boiss. (Asteraceae) is a pharmacologically significant plant with different potent pharmacological properties. This study aimed to evaluate the phytochemical and anticancer activity of C. montanus, and to develop nanoemulsions (NEs) to enhance pulmonary delivery for lung carcinoma treatment. For that ethanol and water extracts, along with petroleum ether, chloroform, ethyl acetate, and methanol fractions, were assessed for total phenol and flavonoid contents, antioxidant activity, and cytotoxicity against H1299 and A549 lung cancer cell lines. The results showed that ethyl acetate fraction exhibited the highest phenol (47.94 ± 0.32 mg GAE/g of DW) and flavonoid (20.34 ± 1.48 mg rutin/g of DW) contents, while the ethanol extract showed the most potent antioxidant activity (IC₅₀ = 322.1 µg/mL) and selective cytotoxicity (IC₅₀ = 641.2 µg/mL) against H1299 cells. Nevadensin, chlorogenic acid, and sorbifolin were identified as the major constituents of the ethanol extract using liquid chromatography-mass spectrometry (LC-MS) analysis. Gas chromatography-mass spectrometry (GC-MS) analysis revealed α-phellandrene, 1,8-cineole, and α-cadinol as the lead volatile constituents. The major volatile compound of the aroma profile of the aerial parts, determined by solid phase micro extraction (SPME) was 1,8-cineole. Spontaneous emulsification was used to formulate ethanolic NE (S1-S4 NEs) with varying concentrations of ethanol extract, surfactant, cosurfactant, and oil phase. The optimal S4 NE demonstrated thermodynamic stability, appropriate pulmonary pH, and droplet sizes below 100 nm. These findings highlight the promising potential of C. montanus NE as a stable pulmonary drug delivery system for lung carcinoma therapy.by Ismat Tasnim, Md. Asif Iqbal, Ismat Ara Begum, Mohammad Jahangir Alam, Morten Graversgaard, Paresh Kumar Sarma, Kiril Manevski
Food insecurity and agriculture in South Asia, including Bangladesh, pose significant threats to the well-being and livelihoods of its people. Building adaptive capacities and resilient food systems is crucial for sustainable livelihoods. This study employs the Resilience Index Measurement and Analysis II framework to construct a Resilience Capacity Index (RCI) and analyze its relationship with food security using data from the Bangladesh Integrated Household Survey 2018. The study applies Exploratory Factor Analysis and Structural Equation Modeling to examine the impact of key resilience components such as Access to Basic Services, Adaptive Capacity, and Assets on household resilience. The findings reveal that access to basic services, land assets, and farm equipment positively influences households’ resilience capacity. However, the presence of livestock assets has a negative impact, potentially due to market volatility, climate vulnerability, and disease outbreaks. Additionally, adaptive capacity has a positive but insignificant influence on RCI, suggesting that without enhancing economic opportunities, institutional support, and inclusive development strategies, adaptive capacity could not be enough to foster resilience. However, resilient capacity enhances food security metrics such as the Food Consumption Score and Expenditure. These findings underscore the importance of policies that focus on increasing and maintaining access to basic services, promoting sustainable land management practices, and strengthening social safety nets. This study emphasizes the importance of focusing on livestock assets to ensure their sustainability by stabilizing the livestock market, improving veterinary services, and providing subsidies to reduce maintenance costs.To evaluate the effects of diabetes mellitus (DM) and body mass index (BMI) on long-term all-cause mortality in chronic total occlusion (CTO) patients.
Retrospective, nationwide cohort study.
Swedish Coronary Angiography and Angioplasty Registry, between June 2015 and December 2021.
24 284 patients with angiographically confirmed CTO. Prior coronary artery bypass graft surgery excluded. Subgroups were defined by DM status and BMI categories (underweight, healthy weight, overweight, obesity).
Long-term all-cause mortality, assessed by Kaplan-Meier analysis and multivariable Cox proportional hazards regression.
DM was present in 30.3% of patients and conferred a 31% higher risk of mortality (HR: 1.31, 95% CI: 1.20 to 1.42; p2, lowest risk (nadir) at 32 kg/m2 and modest rise above 35 kg/m2.
In this nationwide CTO cohort, DM independently predicted higher long-term mortality, accompanied by more severe comorbidities and greater CTO complexity, and insulin therapy further elevated hazard. Overweight and obese patients had better survival, while underweight individuals had the poorest prognosis. These findings underscore the importance of individualised risk assessment and management strategies in CTO patients, particularly those with DM or low BMI.
Prolonged QTc is a major risk factor for ventricular arrhythmias and sudden cardiac death (SCD). Anaemia’s impact on the QT interval is unclear and conflicting despite its association with increased mortality.
We investigated the association between anaemia and the prevalence of QTc prolongation, as well as potential gender differences in this relationship. Additionally, we examined whether haemoglobin levels were associated with QTc prolongation.
Observational cross-sectional study.
Sheshdeh, Fasa, Iran.
We analysed data from 5741 participants from the general population (aged 35–70 years) with no history of ischaemic heart disease; myocardial infarction; amiodarone use; multiple blood transfusions; or supplementation with iron, folic acid or cobalamin.
Anaemia was defined according to WHO guidelines (haemoglobin 450 ms in men or >470 ms in women.
Among 5741 participants, mean QTc was 427.91±24.75 ms, with QTc prolongation in 7.14%. Anaemia raised the odds of QTc prolongation by 60% (OR=1.60, 95%CI 1.12 to 2.28, p=0.010), particularly in females (OR=1.73, 95%CI 1.12 to 2.66, p=0.013), but not in males. Higher haemoglobin levels were associated with lower QTc prolongation risk (OR=0.91 per unit increase, 95% CI 0.85 to 0.97, p=0.005). No significant associations were observed between anaemia type/severity and QTc prolongation among anaemic individuals.
Anaemia was significantly associated with QTc prolongation, particularly in females. Anaemia type/severity did not affect QTc prolongation. Anaemia is associated with increased odds of QTc prolongation, particularly in women. While causality cannot be inferred from this cross-sectional analysis, the findings suggest that clinicians may consider QTc monitoring in anaemic patients, especially women and exercise caution when prescribing QT-prolonging medications. Prospective studies are needed to confirm whether anaemia directly contributes to QTc prolongation or arrhythmic risk.
Cutaneous anthrax is a zoonotic bacterial infection that mostly involves the head, neck, and upper extremities. Periorbital involvement of cutaneous anthrax is a rare presentation that can lead to severe irreversible complications. Herein, we describe a 2.5-year-old girl with periorbital anthrax cellulitis. She presented with a severe swelling on the right side of her face and an ulceronecrotic lesion above the right eyebrow. After receiving an appropriate antibiotic regimen, her condition improved and she was discharged without any intraocular complications.
Despite a growing multidisciplinary interest in the Child and Family Centred Care approach, its meaning remains unclear in extant literature. It is, therefore, crucial to explore, analyse, describe, and clarify the concept of the Child and Family Centred Care approach and its associated terms.
A three-phased principle-based concept analysis approach was used to analyse the concept of Child and Family Centred Care. A systematic search of literature was completed using the CINAHL, PsycINFO, Medline, Scopus, and Web of Science databases. Peer-reviewed articles on Child and Family Centred Care, published from inception to 2023 were included if they were available in English and discussed children aged zero to 17 years, healthcare providers, and/or caregivers. A systematic screening of articles was undertaken to remove duplicates and articles that did not meet the inclusion criteria. A concept quality criteria assessment was performed independently based on a recommended appraisal tool.
Full texts of the retained 23 titles were included in the deductive thematic analysis. Guided by the three-phased principle-based concept analysis approach, data were grouped into epistemological, pragmatic, linguistic, and logical principles. The study revealed various characteristics of the concept of interest to highlight the common terms associated with the concept, primarily being collaboration, participation, communication, and respect/dignity.
This concept analysis provides a theoretical definition of the Child and Family Centred Care approach. The definition emphasises the child as an individual and an active collaborator with healthcare providers and their family. Standardised language improving health outcomes, patient satisfaction, and healthcare systems.
No Patient or Public Contribution.
To examine the relationship between moral courage, personality traits and organisational climate among nurses.
A cross-sectional, descriptive-analytical study.
A total of 264 nurses from three hospitals in Semnan, Iran, participated in the study. Stratified random sampling was used, and data were collected in summer and autumn 2024 through the Moral Courage Scale, Organisational Climate Scale and Personality Traits Inventory. Data analysis was conducted using SPSS 26.
Moral courage was positively associated with a supportive organisational climate. A weak inverse relationship was noted with agreeableness, while other personality traits showed no notable influence. Moral courage was more prevalent among married nurses, supervisors and those with permanent contracts.
A positive organisational climate enhances nurses' moral courage, emphasising the need to foster supportive work environments. While agreeableness may slightly inhibit moral courage, other personality traits did not show a significant effect.
Understanding the contributors to moral courage can assist healthcare institutions in developing training and policies that empower nurses to act ethically and confidently in challenging situations, ultimately improving care quality.
Problem addressed: The study explores the relationship between moral courage, personality traits, and organisational climate among nurses in clinical settings. Main findings: Organisational climate significantly impacts moral courage, while most personality traits do not play a major role. Where and on whom will the research have an impact? These findings can inform hospital leaders, educators, and policymakers in shaping ethics-centred strategies to support nurses in clinical settings.
This study adheres to EQUATOR guidelines for cross-sectional studies.
This study did not include patient or public involvement in its design, conduct or reporting.
For patients with perihilar cholangiocarcinoma (pCCA), surgical resection remains the sole treatment modality that can potentially result in cure. Unfortunately, the majority of patients present with unresectable tumours or are excluded from surgical treatment due to complications like cholangitis affecting their performance status. In the Netherlands, recommended first-line treatment for patients with unresectable pCCA is palliative chemotherapy with gemcitabine and cisplatin. This regimen yields an estimated median overall survival (OS) of 11.7–15.2 months, highlighting the urgent need for novel treatment options. The STRONG I trial, a phase I study in patients with unresectable pCCA, was completed in 2020. Its aim was to assess the feasibility and toxicity profile of adding stereotactic body radiation therapy (SBRT) to chemotherapy. SBRT, delivered in 15 fractions of 4.0 Gray (Gy), was considered to be feasible and safe, with no dose-limiting toxicity being observed. The 1-year local tumour control rate was 80% and the 1-year OS rate 100%, with maintenance of quality of life (QoL). These results encouraged us to initiate the STRONG II trial, aiming to investigate the efficacy of adding SBRT to chemotherapy in a larger patient cohort.
STRONG II is a single-arm, multicentre phase II study. Patients with non-metastatic unresectable pCCA (T1-4, N0-2) are eligible. A total of 30 patients will be enrolled in six academic centres in the Netherlands and two in Belgium. SBRT will be delivered in 15 fractions of 4.0–4.5 Gy. The primary endpoint is local tumour control, defined by Response Evaluation Criteria in Solid Tumours (RECIST) V.1.1. Secondary endpoints include toxicity, biliary stent-related events, progression-free survival, OS and QoL using the EuroQoL five-dimensional, five-level (EQ-5D-5L) questionnaire, European Organisation for Research and Treatment of Cancer (EORTC) Quality of Life Questionnaire - Core 30 (QLQ-C30) and the EORTC Biliary Module (QLQ-BIL21). In addition, we will explore the predictive value of the peripheral immunological status (immune-related proteins and serum functional immunological status assay) and its dynamics in determining survival outcomes. For this explorative translational study, two blood samples will be collected, one before the start of chemotherapy and another after completing chemotherapy.
Approval of the study was obtained on 5 June 2024 by the Medical Ethics Review Committee of Erasmus Medical Center Rotterdam, the Netherlands (ID: NL86210.078.24). The anticipated time frame for patient enrolment is July 2024 to December 2027. The main study findings will be published in peer-reviewed medical journals, and presented at national and international conferences.
NCT06493734 (ClinicalTrials.gov).
Osteoporosis is a skeletal condition with decreased bone mass and structural deterioration, increasing fracture vulnerability. Several studies have found a correlation between prostate cancer in men and an increased risk of osteoporosis. This study aims to determine the prevalence of osteoporosis in patients with prostate cancer.
The primary objective of this study will be to estimate the prevalence of osteoporosis in prostate cancer survivor patients. An extensive search will be conducted on PubMed, Scopus, Embase, Web of Science, CINAHL and ProQuest databases to ensure comprehensive coverage. The search will encompass the timeframe from 1 January 1994 to 24 September 2024. Furthermore, we will not impose any limitations on the language or geographical location of the published studies. In order to assess the potential bias in the included studies, the Joanna Briggs Institute critical appraisal checklist for prevalence studies will be employed. The analysis of data will be performed using STATA V.17. The prevalence of osteoporosis or osteopenia will be calculated for each study by dividing the number of participants with these conditions by the total number of patients diagnosed with prostate cancer. A subgroup analysis will examine prevalence regarding geographical location, age groups, ethnicity, definitions and measurements of osteoporosis or osteopenia, risk of bias in the included studies, type and duration of androgen deprivation therapy, and site of osteoporosis diagnosis. We will employ multiple methods to detect publication bias, including funnel plot analysis, Begg’s and Egger’s tests, and the Trim and Fill method. If we have enough data, we will conduct a sensitivity analysis using the leave-one-out-remove method.
No ethical approval or patient consent is required as this study synthesises only published aggregate data. Results will be disseminated via a peer-reviewed publication.
CRD42024600884.
Childbirth can have psychological, social and emotional effects on women and their families. Psychological birth trauma (PBT) is defined as the emotional distress and mental health challenges resulting from negative or distressing experiences during the childbirth process. Labour management plays an important role in the health of women and children. Consequently, the study aims to assess the status of PBT among Iranian women, identify factors influencing it and suggest effective preventive strategies.
This study is a mixed-method research with an explanatory sequential approach. The first phase is quantitative and cross-sectional, involving 300 postpartum women visiting health centres in Tabriz-Iran. In this phase, cluster sampling will be used, and data will be collected using the following questionnaires: Sociodemographic and Obstetric Characteristics, Birth Trauma Scale, PTSD Symptom Scale 1, Perceived Quality of Care Scale, Childbirth Experience Questionnaire version 2.0, Edinburgh Postpartum Depression Scale, Postpartum Specific Anxiety Scale Research Short-Form and the questionnaire on the desire for subsequent pregnancy. The second phase is qualitative, and participants will be selected based on the results of the quantitative phase and extreme cases, using purposive sampling. Data analysis will be performed using qualitative content analysis with a conventional approach. Qualitative data will be collected through in-depth and semi-structured individual interviews with open-ended questions. In the third phase, strategies to prevent childbirth psychological trauma will be designed by integrating the results of the quantitative and qualitative studies, reviewing the literature and gathering expert opinions using a modified Delphi study. Examining PBT and its influencing factors can provide culturally relevant, evidence-based strategies. These strategies can be effective in improving the quality of care for women during childbirth.
This study has received approval from the Ethics Committee of Tabriz University of Medical Sciences in Tabriz, Iran (code number: IR.TBZMED.REC.1402.945). All participants will provide written informed consent before taking part in the study. The outcomes will be shared through articles published in journals, presentations at medical conferences, the validation of a reliable scale for assessing the level of PBT in postpartum women, and the provision of strategies to prevent childbirth psychological trauma. These resources will be valuable for policymakers and healthcare providers.
Nurse managers are pivotal to the successful implementation of evidence-based practice (EBP). However, enhancing their skills and competencies remains a critical priority. Assessing the influence of nurse managers' competencies in managing and practicing EBP is essential, as it directly impacts outcomes across all levels of healthcare institutions.
This study explored how leadership, organizational support, and knowledge management influence EBP implementation among nurse managers.
A descriptive correlational study was conducted with a convenience sample of nurse managers in seven Egyptian hospitals. A total of 369 nurse managers completed three validated instruments: EBP Leadership and Organizational Support Scale (EBPLOSS), Knowledge Management Competencies for Nurse Managers (KMQN), and EBP Questionnaire (EBPQ). Descriptive statistics, hierarchical regression, and structural equation modeling (SEM) were applied for data analysis.
Nurse managers reported high levels of perceived EBP leadership (84.7%), organizational support (79.52%), knowledge management (KM) competencies (75.15%), and EBP implementation (74.83%). SEM analysis identified KM competencies as the strongest predictor of EBP implementation, with a direct effect (B = 0.86, p < 0.001) accounting for 86% of the total effect. EBP leadership significantly influenced EBP implementation both directly (β = 0.31, p = 0.02) and indirectly through KM competencies (B = 0.89, p < 0.001). Organizational support showed a minimal direct effect (B = 0.13, p < 0.05) and a slightly negative indirect effect through KM competencies (B = −0.10, p < 0.001).
KM competencies are critical for EBP implementation, mediating the effects of leadership and organizational support. Healthcare organizations should enhance nurse managers' KM skills, foster transformational leadership, and create supportive environments. Future research should address barriers and explore longitudinal relationships in EBP implementation from a managerial perspective.
This study compares the performance of various wound classification systems to determine which system most effectively predicts amputation risk in diabetic foot ulcer (DFU) patients. Additionally, it identifies the key clinical and socioeconomic factors that influence this risk. A total of 616 DFUs from 400 outpatient participants in a prospective cohort study were followed over 6 months. Ten machine learning (ML) algorithms were employed to evaluate the predictive accuracy of various wound classification systems. The SHapley Additive exPlanations (SHAP) method was used to interpret the predictions of the selected model. The DIAFORA (diabetic foot risk assessment) and WIFI (Wound, Ischaemia and foot Infection) classification systems demonstrated the highest predictive power for predicting amputation within 6 months. SHAP analysis revealed that wound penetration to bone, presence of ischaemia and infection, renal failure, delayed first specialist visit, longer diabetes duration, high baseline HbA1c, low education levels and high body mass index were significant risk factors for amputation. Conversely, higher education levels served as a protective factor. Occupation showed variable effects, with private-sector employment associated with increased risk, while being a housewife was linked to lower risk. Infection and ischaemia are significant factors affecting DFU outcomes. Addressing treatment adherence barriers and implementing tailored interventions that consider patients' occupational needs can reduce amputation rates.
by Mohammad Ehsanul Karim, Yang Lei
Purpose: We aim to evaluate various proxy selection methods within the context of high-dimensional propensity score (hdPS) analysis. This study aimed to systematically evaluate and compare the performance of traditional statistical methods and machine learning approaches within the hdPS framework, focusing on key metrics such as bias, standard error (SE), and coverage, under various exposure and outcome prevalence scenarios. Methods: We conducted a plasmode simulation study using data from the National Health and Nutrition Examination Survey (NHANES) cycles from 2013 to 2018. We compared methods including the kitchen sink model, Bross-based hdPS, Hybrid hdPS, LASSO, Elastic Net, Random Forest, XGBoost, and Genetic Algorithm (GA). The performance of each inverse probability weighted method was assessed based on bias, MSE, coverage probability, and SE estimation across three epidemiological scenarios: frequent exposure and outcome, rare exposure and frequent outcome, and frequent exposure and rare outcome. Results: XGBoost consistently demonstrated strong performance in terms of MSE and coverage, making it effective for scenarios prioritizing precision. However, it exhibited higher bias, particularly in rare exposure scenarios, suggesting it is less suited when minimizing bias is critical. In contrast, GA showed significant limitations, with consistently high bias and MSE, making it the least reliable method. Bross-based hdPS, and Hybrid hdPS methods provided a balanced approach, with low bias and moderate MSE, though coverage varied depending on the scenario. Rare outcome scenarios generally resulted in lower MSE and better precision, while rare exposure scenarios were associated with higher bias and MSE. Notably, traditional statistical approaches such as forward selection and backward elimination performed comparably to more sophisticated machine learning methods in terms of bias and coverage, suggesting that these simpler approaches may be viable alternatives due to their computational efficiency. Conclusion: The results highlight the importance of selecting hdPS methods based on the specific characteristics of the data, such as exposure and outcome prevalence. While advanced machine learning methods such as XGBoost can enhance precision, simpler methods such as forward selection or backward elimination may offer similar performance in terms of bias and coverage with fewer computational demands. Tailoring the choice of method to the epidemiological scenario is essential for optimizing the balance between bias reduction and precision.by Salma Ahi, Amirreza Reiskarimian, Mohammad Aref Bagherzadeh, Zhila Rahmanian, Parisa Pilban, Saeed Sobhanian
Vitamin D has been increasingly recognized for its potential role in modulating various health conditions, including diabetes and its complications. Despite growing evidence suggesting that adequate vitamin D levels may reduce the risk of developing type 2 diabetes and its associated microvascular complications, the precise nature of this relationship remains unclear. This study aims to elucidate the connection among vitamin D status, glycemic control, and microvascular complications in patients with type 2 diabetes, thereby highlighting the importance of vitamin D in diabetes management.This analytical cross-sectional study included 199 type 2 diabetic mellitus (T2DM) patients from the Jahrom city endocrinology clinic. Serum 25(OH)D levels were measured, and their microvascular complications (microalbuminuria, retinopathy, neuropathy, macroalbuminuria) and glycemic control (HbA1C) were measured and confirmed according to ADA guidelines and endocrinologist supervision. All analysis were done with SPSS software. The study enrolled 199 type 2 diabetic patients with a mean age of 56.79 ± 10.8 years, of which 63.3% were female and 57.3% had hypertension. The mean BMI was 28.91 kg/m², and 29.1% of participants had vitamin D deficiency. The prevalence of microvascular complications was 25.6% for retinopathy, 14.1% for neuropathy, and 40% for nephropathy. Vitamin D deficiency was notably higher among patients with retinopathy (37.25%), neuropathy (50%), and macroalbuminuria (56.25%). Patients with neuropathy and retinopathy had significantly lesser serum 25(OH)D concentrations compared to patients without these complications. There was a slight inverse correlation between vitamin D levels and both the urine albumin creatinine ratio (r = -0.175, p = 0.018) and HbA1C (r = -0.19, p = 0.007). Although the link between vitamin D levels and retinopathy was not statistically significant (η = 0.903, p = 0.68), the alteration in vitamin D levels was suggestively linked with neuropathy (η = 0.975, pThe COVID-19 outbreak at the end of 2019 severely impacted global healthcare systems, especially primary healthcare services. This paper aimed to identify the implications derived from the strengths and weaknesses observed in Iran’s primary healthcare (PHC) programmes during the pandemic.
This was a qualitative study conducted in 2021. 13 semistructured interviews were held with Iranian healthcare policymakers and executive managers, selected via snowball sampling, using the World Health Organization’s analytical framework. Finally, a thematic analysis was conducted on the interview data.
The thematic analysis of the findings yielded five major themes: revision of healthcare financing, redefining education and research in primary healthcare, redefinition of primary healthcare, development of a new model for family medicine, and community engagement.
Addressing vertical inequality in Iran’s healthcare system was delineated to be crucial. Meanwhile, multiple strategies including enhancing family physicians’ knowledge and skills, decentralising decision-making, empowering them and involving communities in healthcare planning were presented to improve PHC and family medicine. Further empirical research is needed.
Global research on nurse work wellbeing (WWB) has produced internationally-informed outcome models, yet few studies examine how these models apply within specific countries. Understanding WWB in the national context is essential to shape effective, locally relevant nursing policies and practices.
To explore WWB characteristics among hospital nurses in the Middle East and North Africa (MENA) and identify country-specific opportunities to improve nurse WWB.
A secondary analysis was conducted using WWB data from nurses in Jordan, Israel, and Türkiye, extracted from a broader 9-country study (2022–2023) involving 2546 nurses. The original study employed the 35-item Profile of Caring instrument to measure a 9-factor model of WWB. This analysis used descriptive statistics and linear regression to examine country-specific patterns among MENA nurses (n = 429).
Data from Jordan (n = 136), Israel (n = 175), and Türkiye (n = 118) revealed statistically significant differences (p < 0.001) across five of nine WWB factors by country. Country, as a variable, predicted 33% of the variance of caring-for-self and 20% of caring-of-manager, with Türkiye and Jordan reporting the lowest scores, respectively. Country explained 18% of satisfaction with professional growth and 16% in autonomy, with Türkiye scoring lowest on both. Fifteen percent of participative management was predicted by country, with both Türkiye and Jordan having lower scores than Israel.
Findings inform country-specific policy and operational improvements to support nurse WWB: strengthening manager-staff engagement, fostering self-care among nurses and caring and communicative behaviors from managers, supporting professional development, and enhancing autonomy and role clarity.
by Abdullah R. Alanzi, Abdelaaty A. Shahat, Bayan Abdullah Alhaidhal, Raghad Mohammad Aloatibi
Rho-associated protein kinase 2 (ROCK2) is a serine/threonine kinase that is crucial for regulating various physiological processes and is part of the Rho-associated coiled-coil kinase family. The dysregulation of ROCK2 has been associated with a range of diseases, making it a promising target for therapy. In this study, a chemical feature-based pharmacophore model was developed on the co-crystal ligand (5YS) of ROCK2 to conduct the virtual screening of ZINC database, resulting in 4809 hits that were further subjected to molecular docking to find the binding affinities with ROCK2 protein. The binding affinities of the hits were analyzed and compounds in the range of -11.55 to -9.91 kcal/mol were selected for further analysis. The ADMET analysis identified two promising compounds, whose binding stability with the ROCK2 protein was further evaluated using molecular dynamics (MD) simulations. Simulation results revealed that the selected compounds remained closely bound to protein indicating that they can act as lead compounds to control the biological activity of ROCK2. However, further in vitro investigation is required to test the biological efficacy of the reported compounds.
FreshRSS 