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Developing an innovation and enterprise framework for translating UK-driven global health research into commercially viable interventions: the FLIGHT study protocol

PLoS ONE Ezekiel Boro, Charles McLoughlin, Tom Vaughan et al. May 13, 2025 DOI: 10.1371/journal.pone.0323168

The UK Higher Education Institution (HEI) sector faces significant challenges in translating early-stage research into commercially viable public health products, particularly in infectious diseases. This gap, often termed the “valley of death,” is exacerbated by a fragmented ecosystem and unclear pathways to implementation. The FLIGHT (Framework for Leveraging Innovation in Global Health Technologies) project aims to address these challenges by enhancing the commercialisation of global health research from UK HEIs to drive economic and societal impact. Led by Liverpool School of Tropical Medicine, in partnership with London School of Hygiene and Tropical Medicine, Brighton and Sussex Medical School, and other associated partners, FLIGHT seeks to develop a best practice Innovation and Enterprise Framework (IEF) to support R&D commercialisation. This project will use a mixed-methods approach to assess existing public health R&D assets and the commercialisation knowledge and skills of HEI professionals and Early Career Researchers (ECRs) across partner institutions. Data collection will include literature reviews, surveys, qualitative interviews, and focus group discussions exploring staff and ECR’s perceptions and experiences with commercialisation, to identify barriers and opportunities for improvement. Ethical considerations and participant confidentiality are central to the study design. The FLIGHT project aims to bridge critical gaps in the innovation pipeline, fostering a robust ecosystem for translating HEI research into deployable health interventions. This initiative will contribute to strengthening the UK’s global health R&D commercialisation capabilities and accelerating the development and deployment of essential public health interventions. Findings will inform policy recommendations and best practice for HEI commercialisation strategies, with implications for both UK and low-and middle-income country (LMIC) contexts.

Author Correction: Risk factors and an optimized prediction model for urosepsis in diabetic patients with upper urinary tract stones

Scientific Reports Chongxiang Gao, Jiancen Liu, Dejuan Wang et al. May 13, 2025 DOI: 10.1038/s41598-025-00676-1

The role of Kaizen in the effectiveness of Amhara metal industry and machine technology development enterprise in Ethiopia, as perceived by the employees

PLoS ONE Melaku Mengistu Gebremeskel May 13, 2025 DOI: 10.1371/journal.pone.0322697

This study investigated the role of Kaizen in the effectiveness of the Amhara Metal Industry and Machine Technology Development Enterprise in Ethiopia, as perceived by its employees. To this end, the study examined employees’ perceptions of the practice and utility of Kaizen, the relationship between Kaizen and organizational effectiveness, and the role of job performance and affective commitment in mediating the effect of Kaizen on the enterprise’s effectiveness. The study employed an embedded mixed methods design, with documentary data playing a supportive role alongside the survey data. It involved 247 participants, who were recruited using a systematic random sampling technique to complete a questionnaire. The data were analyzed using both descriptive statistics (mean and standard deviation) and inferential statistics (one-sample t-test, correlation coefficient, confirmatory factor analysis, and structural equation modeling). According to employees’ perceptions, although the practice of Kaizen within the enterprise was found to be poor, Kaizen showed a significant relationship with both employee affective commitment and job performance, as well as with the effectiveness of the enterprise. Moreover, Kaizen accounted for approximately 44% of the enterprise’s effectiveness, 37% of employee job performance, and 20% of employees’ affective commitment. Given that the poor implementation of Kaizen still explained such a significant proportion of the enterprise’s effectiveness, it is plausible to conclude that its proper application could make a substantial contribution to productivity and profitability.

Publisher Correction: A robust and interpretable ensemble machine learning model for predicting healthcare insurance fraud

Scientific Reports Zeyu Wang, Xiaofang Chen, Yiwei Wu et al. May 13, 2025 DOI: 10.1038/s41598-025-00687-y

Therapeutic potential of anti-thymocyte globulin in type 1 diabetes: A systematic review

PLoS ONE Rahul Mittal, Keelin McKenna, Joana R. N. Lemos et al. May 13, 2025 DOI: 10.1371/journal.pone.0323642

Background Type 1 diabetes (T1D) is an autoimmune condition characterized by the destruction of insulin-producing beta cells in the pancreas. Anti-Thymocyte Globulin (ATG) has emerged as a promising immunomodulatory therapy aimed at preserving beta-cell function and altering the disease course. This systematic review synthesizes current evidence from the clinical trials evaluating the efficacy and safety of low-dose ATG in individuals with T1D. Methods We conducted a comprehensive literature search of electronic databases, including PubMed (MEDLINE), Science Direct, Scopus, EMBASE, and ClinicalTrials.gov, to identify studies investigating ATG in T1D in accordance with the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) criteria. The Joanna Briggs Institute (JBI) Critical Appraisal Tools for randomized clinical trials and case-control studies were used to assess the quality and evaluate the risk of bias in the eligible studies. Results The primary outcomes assessed were preservation of C-peptide levels, glycemic control, and adverse events. Results indicated that ATG showed potential in preserving beta-cell function and improving clinical outcomes in recent-onset T1D. However, the incidence of adverse events, such as cytokine release syndrome and lymphopenia, necessitated careful monitoring and management. Conclusion Low-dose ATG presents a promising therapeutic approach for modifying the progression of T1D. While early-phase trials demonstrate potential benefits in preserving beta-cell function, further large-scale, long-term studies are essential to establish optimal dosing regimens, long-term efficacy, and safety profiles. This review highlights the importance of continued research to fully elucidate the role of ATG in T1D management.

Antioxidant activity, molecular docking, and modeling pharmacokinetics study of some benzo[f]quinoline candidates

Scientific Reports Sara F. El-Fagal, Eman A. E. El-Helw, Eman A. El-Bordany et al. May 13, 2025 DOI: 10.1038/s41598-025-99811-1

Abstract Benzoquinolines were found in many pharmaceuticals and natural products and were utilized as templates for the synthesis of many drugs. Thus, 3-(3-chlorobenzo[f]quinolin-2-yl)-2-(4-oxo-4H-benzo[d][1,3]oxazin-2-yl)acrylonitrile was prepared as a key building substrate, using arylidene ethyl cyanoacetate derivative 3, and reacted with diverse mono- and bi-dentate nitrogen nucleophiles aiming to construct new heterocycles based on a benzo[f]quinoline core, for example quinazolinone, imidazoline, oxadiazolinone, and benzimidazole derivatives. The antioxidant activity of the synthesized compounds was evaluated, using ascorbic acid as a reference, and revealed the highest potency of benzimidazole derivative 19, which may be attributed to the aromaticity and extended conjugation. These findings were supported by in silico studies. A molecular docking simulation was performed to disclose the modes of interactions of benzimidazole 19 toward HCV NS5B polymerase. It exhibited a binding energy greater than that of co-crystallized ligand, referring to strong binding to certain key nucleobases and amino acids (CYS 366 and ASN 411) of HCV NS5B polymerase through hydrogen bonding and pi-hydrogen interactions, revealing its potential usage as an antioxidant agent. DFT simulation for the active compounds were studied to determine the molecular geometry and frontier orbitals of the potent compounds. Regarding ADME simulation, compounds 3, 9, and 17 exhibited a high GI absorption and good bioavailability score of 0.85, 0.55, and 0.55, respectively. The variance in GI absorption might depict the differences in observed antioxidant efficacy of compounds. Also, they showed gastrointestinal tract (GIT) absorption due to their being in the BOILED-EGG chart white area. The potent compounds 3, 9, 13, 17, and 19 exhibited fair TPSA and predicted to exhibit good passive oral absorption.

Exploring the relationship between mental work load, work ability, and musculoskeletal disorders: A cross-sectional modeling study among health service workforces in Iran

PLoS ONE Maryam Rafiee, Ali Alboghobeish, Mahnaz Saremi et al. May 13, 2025 DOI: 10.1371/journal.pone.0322993

Introduction The health service workforces play a crucial role in shaping a nation’s health system efficiency, making it vital to understand factors affecting their performance. This study examined the relationship between mental workload, work ability, and work-related musculoskeletal disorders (WMSDs) among employees at comprehensive health service centers in Saveh, Arak province, Iran. Materials & Methods The cross-sectional study involved 197 randomly selected personnel whose WMSDs prevalence was evaluated using the Nordic questionnaire. Work ability was assessed through the Work Ability Index (WAI), and mental workload was measured using the NASA Task Load Index (NASA-TLX). All data analysis was performed using SPSS v 24.0 software. Results The average age and work experience of the participants were determined to be 35.74 ± 7.52 and 11.63 ± 8.59 years, respectively. The highest prevalence was reported in the lumbar region, with a lifetime prevalence of 63.5% and an annual prevalence of 60.9%. The average mental workload and work ability were calculated to be 63.24 ± 13.26 and 34.86 ± 7.61, respectively. The highest prevalence of WMSDs (89.5%) was observed in the lower back region among women aged 45–54 years. A significant relationship was identified between work experience and age with work ability and mental workload (P < 0/01). Furthermore, an increase of one point in work ability score leads to a decrease in WMSDs in the neck, wrists/hands, low back and hips/thighs regions by 13.5%, 8%, 11.5%, and 9%, respectively. Conclusions The study underscores the need to enhance the physical, psychological, and social environments of health service employees. Implementing targeted educational programs can improve task performance and mitigate high mental workload effects, ultimately reducing WMSDs and improving staff well-being.

Optimized SVR with nature-inspired algorithms for environmental modelling of mycotoxins in food virtual-water samples

Scientific Reports Abdullahi G. Usman, Sagiru Mati, Hanita Daud et al. May 13, 2025 DOI: 10.1038/s41598-025-99908-7

An adaptive coordination control solution to boost frequency stability for a hybrid distributed generation system

PLoS ONE Hossam S. Salama, Gaber Magdy, Abualkasim Bakeer et al. May 13, 2025 DOI: 10.1371/journal.pone.0321657

Under the current global circumstances, the urgent need to exploit renewable energy sources (RESs) is increasing. Increased penetration of RESs in hybrid distributed generation systems (HDGSs) poses a challenge due to the unsettled nature of RESs on frequency stability (FS). So, coordination between RESs is essential to sustaining FS. To boost FS in HDGSs, this study presents an adaptive coordination control (ACC) solution regarding RESs, a fuel cell (FC)-based energy storage system (ESS), and an aqua electrolyzer (AE) for producing hydrogen. In the studied system, the surplus energy of RESs is employed to supply electrolysis by AE to store hydrogen energy inside FC. The proposed ACC solution employs fuzzy control to dynamically adjust the RES energy ratio allocated to AE (the surplus energy “Kn” is a fraction of the overall RES-generated energy). The studied HDGS includes photovoltaic (PV) plants, wind turbines (WT), AE coupled with FCs, ESSs (e.g., flywheels and batteries), and diesel generators (DG). The suggested solution changes Kn according to the frequency deviations to maximize the benefits of RESs alongside damping frequency variations. This study examined the proposed solution under different loading situations and compared it to previous research that took Kn as a fixed value.

Dapagliflozin prevents vascular ischemia-reperfusion injury in healthy young males: a randomized, placebo-controlled, double-blinded trial

Scientific Reports Martin Lutnik, Stefan Weisshaar, Brigitte Litschauer et al. May 13, 2025 DOI: 10.1038/s41598-025-01405-4

Therapeutic application of nano-encapsulated pomegranate peel extract attenuated DSS-induced colitis: Antioxidant and anti-inflammatory role and reduction of exaggerated response of endoplasmic reticulum stress

PLoS ONE Abdallah Tageldein Mansour, Safaa I. Khater, Hemmat M. Eissa et al. May 13, 2025 DOI: 10.1371/journal.pone.0323605

The medicinal application of pomegranate peel extract enriched with polyphenols (PPE) as a therapeutic strategy for managing inflammatory bowel diseases (IBD) is still limited. Integrating pomegranate peel extract (PPE) into an effective nanocarrier system could enhance its mechanistic actions, potentially aiding in the remission of colitis. Therefore, this approach aimed to enhance PPE’s stability and bioavailability and investigate mitigating impact of pomegranate peel extract-loaded nanoparticles (PPE-NPs) in a colitis model. Colonic injury was induced by 5% dextran sulfate sodium (DSS) and efficacy of disease progression after oral administration of PPE-NPs for 14 days was assessed by evaluating clinical signs severity, antioxidant and inflammatory markers, expressions of endoplasmic reticulum associated genes and histopathological and immunostaining analysis in colonic tissues. Clinical signs and disease activity index were effectively reduced, and the levels of fecal calprotectin were decreased in groups treated with PPE-NPs compared to DSS group. The colitic group showed a significant increase (P < 0.05) in C-reactive protein (CRP) and myeloperoxidase (MPO) and nitric oxide (NO) (35.60, 163.30 and 280 nmol/g tissue respectively) and higher expression (P < 0.05) IL-17, TNF-α, and IL-1β (increased up to 2.99, 4.36 and 4.90 respectively unlike PPE-NPsIII that recorded reduced levels of CRP, MPO and NO (8,96, 78.30 and 123 nmol/g tissue respectively) and much lower (P < 0.05) levels of IL-17, TNF-α, and IL-1β expression (decreased to 1.23, 1.69 and 1.64, respectively). The most improvement of colon damage PPE-NPsIII group was also associated with the reduction MDA level (P < 0.05) (decreased to 21.60 vs 90.65 in DSS non treated group). The highest glutathione peroxidase, superoxide dismutase and catalase activities were noted in PPE-NPsIII received group (42.60, 50.30 and 62.70 U/mg). Notably, prominent free radical scavenging activities were noticed in group received 150 mg/kg of PPE-NPs as supported by higher scavenging of 1,1-diphenyl-2-picrylhydrazyl (9.85 mg/g) and 2,2-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid tested radicals (19.98 mg/g). Balancing between endoplasmic reticulum stressors (ERS), inflammation and autophagy was prominently noted in group treated with 150 mg/kg of PPE-NPs. These findings were supported by subsiding the excessive expression of ERS related genes (CHOP, JUNK, ATF6, BIP, and Elf-2) and immunostaining expression regulation of key markers regulating autophagy (Beclin-2) in this group. The histopathological changes in the colon were less severe in the PPE-NPs received groups (especially at the level of 150 mg/kg) compared to DSS group. Collectively, these findings suggest that the nanoencapsulation of PPE enhances its effectiveness in promoting recovery of colonic tissue damage and achieving remission of colitis.

Serum glial fibrillary protein reflects early brain injury dynamics and cognitive changes after deep brain stimulation surgery

Scientific Reports Anika Frank, Jonas Arjomand, Jonas Bendig et al. May 13, 2025 DOI: 10.1038/s41598-025-00399-3

Abstract Deep brain stimulation (DBS) is an efficient treatment for movement disorders, most commonly Parkinson’s Disease (PD), dystonia and essential tremor. DBS surgery carries risks, e.g. the risk of delayed peri-lead edema (PLE) and the risk of postoperative cognitive decline. The mechanisms of these complications are not fully understood and there is no established biomarker to screen for these complications after DBS surgery. To explore the diagnostic value of two blood-based markers representative for distinct types of brain injury, we characterized the dynamics of serum glial fibrillary acidic protein (sGFAP, for glial injury) and serum neurofilament light chain (sNfL, for neuronal-axonal injury) following DBS surgery. We analyzed longitudinal dynamics of serum protein levels in 58 patients undergoing deep brain stimulation (DBS) at our center for half a year post-surgery. Serum GFAP responded much more rapidly after brain surgery, returning to baseline after weeks, whereas sNfL only returned to baseline after months. Patients with lower preoperative cognitive performance exhibited higher postoperative sGFAP levels, with sGFAP showing a stronger association with preoperative patient characteristics compared to sNfL. Further studies with long-term clinical follow-up are needed to fully evaluate the utility of sGFAP as a biomarker for both early and delayed complications after DBS surgery, including cognitive decline and potential foreign body reactions to the implanted lead.

Targeting tumor-associated genes, immune response, and circulating tumor cells in intrahepatic cholangiocarcinoma: Therapeutic potential of Atractylodes lancea (Thunb.) DC

PLoS ONE Pongsakorn Martviset, Pathanin Chantree, Nisit Tongsiri et al. May 13, 2025 DOI: 10.1371/journal.pone.0323732

Cholangiocarcinoma (CCA) is one of the most aggressive cancers with a poor prognosis. Current treatment strategies involve hepatobiliary surgery, chemotherapy, radiotherapy, and supportive care; however, the success of these treatments remains limited. Therefore, this study investigated the potential of Atractylodes lancea (Thunb) D.C. (AL) in limiting the progress of CCA by targeting the expression of cancer-related genes involved in immune responses and circulating tumor cells. The study was part of Phase 2A clinical trial in advanced-stage intrahepatic iCCA (iCCA) patients: Group 1 (n = 16) received low-dose AL (capsule formulation of the standardized extract of AL: CMC-AL) with standard supportive care, Group 2 (n = 16) received high-dose AL with standard supportive care, and Group 3 (n = 16) received standard supportive care alone. Venous whole blood samples (EDTA, 5 ml) were collected from each patient on Day 1 and Day 90 and the non-CCA subjects (n = 16) on Day 1. Fifty-nine samples (48 and 11 samples for Day 1 and Day 90, respectively) were processed for total RNA isolation. Gene expression was evaluated using reverse transcription followed by a PCR array. Regardless of dosage, gene expression patterns in the AL-treated groups closely resembled those of the healthy subjects. Specifically, cancer-associated genes, including VEGF-A, NR4A3, Ki-67, and EpCAM, were significantly down-regulated. Additionally, the expression levels of immune-related genes were modulated in AL-treated patients. The treatment groups exhibited lower levels of the pro-inflammatory cytokine IL-6, increased expression of the anti-inflammatory cytokine IL-10, and cell-mediated immune-related molecules such as CTLA4 and PFR1. These findings suggest the potential of AL for iCCA treatment. However, additional studies are required to confirm the correlation between gene and protein expression profiles, as well as CTCs profile.

Analysis of raltegravir analogs to enhance inhibitory efficiency against HIV integrase

Scientific Reports Hanieh Sabaghian, Mehdi Yoosefian May 13, 2025 DOI: 10.1038/s41598-025-01666-z

dTOURS: Dense-region tagging for outbreak detection using ratio statistics

PLoS ONE Lukas Wagner, Richa Agarwala May 13, 2025 DOI: 10.1371/journal.pone.0322663

Surveillance for food safety in the United States of America is a collaborative effort among public health agencies with additional partners worldwide contributing sequence data. Assemblies in GenBank and sequence reads in the Sequence Read Archive for surveilled species are received, rapidly analyzed, and results published publicly by an automated pathogen detection pipeline at the National Center for Biotechnology Information. The pipeline detects close isolates with a recent common ancestor by finding single nucleotide polymorphisms (SNPs) in genomes for pairs of isolates. Very few vertically transmitted SNPs are expected between a pair of close isolates; any genomic region with many SNPs compared to the number of SNPs in the rest of the genome is indicative of a horizontally transferred region that needs to be excluded for counting vertically transmitted SNPs. We developed dTOURS that adapted the ratio statistic for finding outliers to the problem of finding regions of high SNP density in a pair of genomes where isolates typically have fragmented genome assemblies. Simulations for deciding the dTOURS parameter are presented. We illustrate correctness of dTOURS using five published outbreaks, one each for five bacterial species that cause many foodborne outbreaks or lead to a high mortality rate. Comparison to Gubbins shows that while both Gubbins and dTOURS use the ratio statistic, the implementation in dTOURS is more robust for finding close isolates in outbreak analysis. Comparison with the method used by the Food and Drug Administration shows that their method is simple and fast but not sensitive.

Applications of the Mittag-Leffler law to linear kinetic models & diffusion equations

Scientific Reports Victor Tebogo Monyayi, Emile Franc Doungmo Goufo, Ignace Tchangou Toudjeu May 13, 2025 DOI: 10.1038/s41598-025-00967-7

Abstract In this paper, we find the solutions to kinetic models and a one-dimensional diffusion equation applied to the Atangana-Baleanu-Caputo fractional derivative (ABCFD). The homotopy perturbation method is combined with the Sumudu transform of the Atangana-Baleanu fractional derivative in the Caputo sense to form a modified technique to solve two and three-dimensional diffusion equations. The technique yields a solution in the form of a power series that contains easily computable terms that converge to the exact solution. We observe that when we increase the number of computing terms, the series becomes closer to the exact solution so that the absolute error between the exact solution and the approximate solution becomes very small. Mathematica software is utilized to perform the graphical representations of the exact and approximate solutions. These solutions are analyzed by manipulating the variables to observe their effect on each other. One of our objectives is to show that if we let the fractional order be one, we always obtain the solution of the traditional derivative. The approximate solutions of the ABCFD models are compared with the approximate solutions of the classical Caputo fractional derivative (CFD). Our results indicate that the classical Caputo method converges to the exact solution more rapidly than the Atangana–Baleanu–Caputo method, suggesting that the classical Caputo method may be more suitable for applications requiring rapid convergence, while the ABC method may be suitable for non-local behaviors and other specific contexts where its unique properties offer advantages.

Oaxaca-Blinder meets Kitagawa: What is the link?

PLoS ONE Ronald L. Oaxaca, Eva Sierminska May 13, 2025 DOI: 10.1371/journal.pone.0321874

Recently, papers have started combining the naming of two popular decomposition methods: the Oaxaca-Blinder (OB) method and the Kitagawa method, a popular method in demographics and sociology. Although the two approaches have the same objective in terms of decomposing outcome differences in some variable of interest between two populations, they are framed quite differently and do not overlap except in a special set of circumstances. In the light of Kitigawa’s early precedence, its more recent association with OB, and the seeming lack of any detailed analysis of the exact relationship between Kitigawa’s methodology in the literature, in this paper we show the precise relationship between Kitagawa’s approach and that of OB. The paper also provides a citation history of the papers.

A dual GAN with identity blocks and pancreas-inspired loss for renewable energy optimization

Scientific Reports Mostafa Elbaz, Wael Said, Gamal M. Mahmoud et al. May 13, 2025 DOI: 10.1038/s41598-025-00600-7

Abstract Integrating energy and solar imagery is essential for electrical engineers in renewable energy prediction, consumption analysis, regression modeling, and fault detection applications. A significant challenge in these areas is the limited availability of high-quality datasets, which can hinder the accuracy of the predictive models. To address this issue, this paper proposes leveraging Generative Adversarial Networks (GANs) to generate synthetic samples for training. Despite their potential, traditional GAN face challenges such as mode collapse, vanishing gradients, and pixel integrity issues. This paper introduces a novel architecture, Penca-GAN, which enhances GANs through three key modifications: (1) dual loss functions to ensure pixel integrity and promote diversity in augmented images, effectively mitigating mode collapse and improving the quality of synthetic data; (2) the integration of an identity block to stabilize training, preserving essential input features and facilitating smoother gradient flow; and (3) a pancreas-inspired metaheuristic loss function that dynamically adapts to variations in training data to maintain pixel coherence and diversity. Extensive experiments on three renewable energy datasets—SKY images, Solar images, and Wind Turbine images—demonstrate the effectiveness of the Penca-GAN architecture. Our comparative analysis revealed that Penca-GAN consistently achieved the lowest Fréchet Inception Distance (FID) scores (164.45 for SKY, 113.54 for Solar, and 109.34 for Wind Turbine), indicating superior image quality compared to other architectures. Additionally, it attains the highest Inception Score (IS) across all datasets, scoring 71.43 for SKY, 87.65 for Solar, and 90.32 for Wind Turbine. Furthermore, the application of Penca-GAN significantly enhanced the fault detection capabilities, achieving accuracy improvements from 85.92 to 90.04% for solar panels and from 86.06 to 90.43% for wind turbines. These results underscore Penca-GAN’s robust performance in generating high-fidelity synthetic images, significantly advancing renewable energy applications, and improving model performance in critical tasks such as fault detection and energy prediction.

Discovery of ROCK2 inhibitors through computational screening of ZINC database: Integrating pharmacophore modeling, molecular docking, and MD simulations

PLoS ONE Abdullah R. Alanzi, Abdelaaty A. Shahat, Bayan Abdullah Alhaidhal et al. May 13, 2025 DOI: 10.1371/journal.pone.0323781

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.

Reliability of radiomic analysis on multiparametric MRI for patients affected by autosomal dominant polycystic kidney disease

Scientific Reports Francesca Lussana, Ettore Lanzarone, Giulia Villa et al. May 13, 2025 DOI: 10.1038/s41598-025-99982-x