PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0320187
Chenyu Li, Shenjie Zhong, Juan Chen, Xiaofeng Mu
{"title":"TsRNA-49-73-Glu-CTC: A promising serum biomarker in non-small cell lung cancer.","authors":"Chenyu Li, Shenjie Zhong, Juan Chen, Xiaofeng Mu","doi":"10.1371/journal.pone.0320187","DOIUrl":"10.1371/journal.pone.0320187","url":null,"abstract":"<p><strong>Objective: </strong>Lung cancer has the highest incidence and mortality rates globally, with the majority of cases classified as non-small cell lung cancer (NSCLC). Due to the absence of specific tumor biomarkers, most lung cancer cases are diagnosed at an advanced stage. Therefore, the identification of novel molecular biomarkers with high sensitivity and specificity for early diagnosis is deemed crucial for enhancing the treatment of NSCLC. Transfer RNA-derived small RNA (tsRNA) is closely associated with malignant tumors and holds promise as a potential biomarker for tumor diagnosis. This study aimed to investigate whether serum tsRNA could serve as a biomarker for NSCLC.</p><p><strong>Methods: </strong>Differentially expressed tsRNAs were identified through high-throughput sequencing of serum samples obtained from patients with NSCLC and healthy individuals. Additional serum samples were collected for validation using Reverse Transcription Quantitative Polymerase Chain Reaction (RT-qPCR). The diagnostic performance of these tsRNAs was assessed through Receiver Operating Characteristic (ROC) Curve Analysis. Furthermore, preliminary functional exploration was undertaken through cell experiments.</p><p><strong>Results: </strong>tsRNA-49-73-Glu-CTC is highly expressed in the serum of patients with NSCLC and demonstrates superior diagnostic value compared to commonly used tumor markers in clinical practice, such as Carcinoembryonic Antigen (CEA), Neuron-Specific Enolase (NSE), and Cytokeratin 19 Fragment (CYFRA). A combined diagnostic approach enhances the accuracy of NSCLC detection. Additionally, tsRNA-49-73-Glu-CTC is highly expressed in A549 cells, and transfection with a tsRNA-49-73-Glu-CTC inhibitor significantly reduces both proliferation and migration capabilities.</p><p><strong>Conclusions: </strong>tsRNA-49-73-Glu-CTC has the potential to serve as a novel molecular diagnostic biomarker for NSCLC and plays a significant role in the biological processes associated with NSCLC proliferation and migration.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0320187"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952254/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735925","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0320805
Md Golam Sadeque, Suchana Aktar Tithi, Md Safiul Islam, A H M Iftekharul Ferdous, Diponkar Kundu, Md Galib Hasan, Md Zakirul Islam Sarker
{"title":"Hollow-core PCF for terahertz sensing: A new approach for ethanol and benzene detection.","authors":"Md Golam Sadeque, Suchana Aktar Tithi, Md Safiul Islam, A H M Iftekharul Ferdous, Diponkar Kundu, Md Galib Hasan, Md Zakirul Islam Sarker","doi":"10.1371/journal.pone.0320805","DOIUrl":"10.1371/journal.pone.0320805","url":null,"abstract":"<p><p>Terahertz (THz) spectroscopy is becoming a powerful technique for non-destructive, label-free chemical sensing with applications ranging from medicinal research to security screening. Enhancing THz spectroscopy's sensitivity and selectivity is crucial to maximizing its potential. In this work, we offer a novel optical fiber design, square shape core PCF that is tailored to exploit improved optical features at exterior in the THz region. This analysis suggests that a square shape and three layers with square air apertures for the cladding and core would be ideal. The mathematical analysis is carried out at THz wave dissemination utilizing FEM and boundaries circumstance of the Perfectly Matched Layer. Using the simulation method, the constructed square PCF sensor achieves very high relative sensitivity (94.45%, 94.80%) at 2 THz for two compounds: ethanol (n = 1.354), and benzene (n = 1.36). On the other hand, the low confinement loss (CL) values for the same two compounds at 2 THz are 1.17 × 10-05 dB/m, and 1.32 × 1 0-05 dB/m, in that order. We also looked at the potential applications of this special fiber in a variety of fields, including environmental monitoring, chemical sensing, and biomedical diagnostics. The square PCF with square core has hitherto unexplored opportunities for the development of extremely selective and sensitive THz spectroscopic devices with important social consequences in domain of THz perception of chemicals.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0320805"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952228/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736073","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0320398
Michiko Kinoshita, Yoko Sakai, Katsuya Tanaka
{"title":"Gender representation among speakers at the Japanese Society of Anesthesiologists meetings: A retrospective analysis.","authors":"Michiko Kinoshita, Yoko Sakai, Katsuya Tanaka","doi":"10.1371/journal.pone.0320398","DOIUrl":"10.1371/journal.pone.0320398","url":null,"abstract":"<p><strong>Purpose: </strong>This study investigates the gender distribution of speakers at the Japanese Society of Anesthesiologists (JSA) annual and branch meetings of the Japanese Society of Anesthesiologists.</p><p><strong>Methods: </strong>We examined the gender of speakers in sessions at both JSA annual and branch meetings. We also verified the speakers' Japanese medical licensure status and years of qualification.</p><p><strong>Results: </strong>We analyzed 383 sessions from JSA annual meetings between 2019 and 2024, which included 827 speaker slots. Of them, 679 (82.1%) were men and 148 (17.9%) were women. Women were significantly underrepresented in sessions with fewer speaker slots (chi-square test, p = 0.006; trend test, p < 0.001). Furthermore, sessions were frequently composed entirely of men: 73.1% of all sessions and 44.3% of panel presentations were solely male participants. Among the subspecialties, female representation was high in obstetric anesthesia (36.8%) and pediatric anesthesia (31.8%) but low in cardiovascular anesthesia (6.3%). Among 508 speakers with confirmed Japanese medical licenses, 425 (83.7%) were men, and 83 (16.3%) were women, with no significant differences in gender distribution based on the year of licensure (Fisher's exact test, p = 0.968; trend test, p = 0.463). Additionally, we examined 104 sessions from JSA branch meetings between 2019 and 2023, comprising 176 speaker slots. Of them, 147 (83.5%) were men and 29 (16.5%) were women. There was no significant difference in gender distribution among branch meetings across different regions (p = 0.984).</p><p><strong>Conclusion: </strong>These findings underscore the need for proactive measures to promote gender diversity in Japan's anesthesiology field.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0320398"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952204/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736111","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0319171
Melika Jameie, Sanaz Bordbar, Reza Samiee, Mobina Amanollahi, Mehdi Azizmohammad Looha, Mir Sajjad Aleyasin, Mohammad Reza Abdol Homayuni, Mehrdad Mozafar, Seyed Behnamedin Jameie, Shahin Akhondzadeh
{"title":"Monocytic TLR4 expression and activation in schizophrenia: A systematic review and meta-analysis.","authors":"Melika Jameie, Sanaz Bordbar, Reza Samiee, Mobina Amanollahi, Mehdi Azizmohammad Looha, Mir Sajjad Aleyasin, Mohammad Reza Abdol Homayuni, Mehrdad Mozafar, Seyed Behnamedin Jameie, Shahin Akhondzadeh","doi":"10.1371/journal.pone.0319171","DOIUrl":"10.1371/journal.pone.0319171","url":null,"abstract":"<p><strong>Background: </strong>The role of toll-like receptor 4 (TLR4) in schizophrenia remains unclear, with studies reporting conflicting results on its expression and activation in persons with schizophrenia (PwSCZ). This systematic review/meta-analysis compared basal monocytic TLR4 expression, as well as its activation pattern between PwSCZ and healthy controls (HCs).</p><p><strong>Methods: </strong>This study was registered with PROSPERO (CRD42021273858) and adhered to the PRISMA guidelines. A systematic search was conducted through MEDLINE (via PubMed), Web of Science, and Scopus from inception to December 12, 2023. Quantitative syntheses were conducted for (a) basal monocytic TLR4 density, (b) basal percentage of TLR4+ monocytes, and (c) basal TLR4 gene expression. Effect sizes were computed using Hedges' g for mean differences. Random-effect models with restricted maximum-likelihood estimation were used, and subgrouping was conducted based on antipsychotic status. The studies' risk of bias was assessed using the Joanna Briggs Institute (JBI) tool.</p><p><strong>Results: </strong>Eleven studies (473 PwSCZ, 416 HCs) were included. Pooled analysis revealed a nonsignificant trend toward increased basal monocytic TLR4 density in PwSCZ (Hedges' g = 0.317 [95% CI: -0.060, 0.694], τ2 = 0.127, I2 = 68.91%). The difference became significant after sensitivity analysis and excluding one study (Hedges' g = 0.469 [0.195,0.742], p = 0.001). No significant difference was found between the groups in terms of TLR4+ monocytes percentage (Hedges' g = 0.235 [-0.245, 0.715], τ2 = 0.31, I2 = 87.30%) or TLR4 gene expression (Hedges' g = 0.179 [-0.502, 0.861], τ2 = 0.29, I2 = 79.04%). According to qualitative synthesis, TLR4 stimulation resulted in reduced monocytic activation in PwSCZ compared to HCs.</p><p><strong>Conclusions: </strong>This study suggested a trend toward an increased basal monocytic TLR4 density in PwSCZ, with no difference in the basal percentage of TLR4+ monocytes or TLR4 gene expression. However, the limited available data underscores the need for future studies.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0319171"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952227/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0310851
Alex F Martin, Louise E Smith, Samantha K Brooks, Madeline V Stein, Rachel Davies, Richard Amlôt, Neil Greenberg, Gideon James Rubin
{"title":"The impact of self-isolation on psychological wellbeing in adults and how to reduce it: A systematic review.","authors":"Alex F Martin, Louise E Smith, Samantha K Brooks, Madeline V Stein, Rachel Davies, Richard Amlôt, Neil Greenberg, Gideon James Rubin","doi":"10.1371/journal.pone.0310851","DOIUrl":"10.1371/journal.pone.0310851","url":null,"abstract":"<p><strong>Objective: </strong>To synthesise evidence on the impact of self-isolation at home on the psychological and emotional wellbeing of adults in the general population during the COVID-19 pandemic.</p><p><strong>Methods: </strong>This systematic review was registered on PROSPERO (CRD42022378140). We searched Medline, PsycINFO, Web of Science, Embase, and grey literature. Wellbeing included adverse mental health outcomes and adaptive wellbeing. We followed PRISMA and synthesis without meta-analysis (SWiM) guidelines. We extracted data on the impact of self-isolation on wellbeing, and factors associated with and interventions targeting wellbeing during self-isolation.</p><p><strong>Results: </strong>Thirty-six studies were included. The mode quality rating was 'high-risk'. Depressive and anxiety symptoms were most investigated. Evidence for an impact of self-isolation on wellbeing was often inconsistent in quantitative studies, although qualitative studies consistently reported a negative impact. People with pre-existing mental and physical health needs reported increased symptoms of mental ill health during self-isolation. Studies reported modifiable stressors that have been reported in previous infectious disease contexts, such as inadequate support, poor coping strategies, inadequate and conflicting information, and highlighted the importance of regular contact from trusted healthcare professionals. Interventions targeting psychological wellbeing were rare and evaluative studies of these had high or very high risk of bias.</p><p><strong>Conclusion: </strong>When implementing self-isolation directives, public health officials should prioritise support for individuals who have pre-existing mental or physical health needs, lack support, or who are facing significant life stressors. Focus should be directed toward interventions that address loneliness, worries, and misinformation, whilst monitoring and identifying individuals in need of additional support.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0310851"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952258/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0319436
Ana Luiza Bierrenbach, Olivia Tavares Ranzani
{"title":"Evaluating the accuracy of ICD-10 codes for syncytial respiratory virus diagnosis in hospitalized patients: A record-linkage study (2022-2023).","authors":"Ana Luiza Bierrenbach, Olivia Tavares Ranzani","doi":"10.1371/journal.pone.0319436","DOIUrl":"10.1371/journal.pone.0319436","url":null,"abstract":"<p><strong>Background: </strong>Respiratory Syncytial Virus (RSV) is a leading cause of severe respiratory infections in young children and older adults. Accurate RSV surveillance is essential to understanding its disease burden and evaluating vaccine impact.</p><p><strong>Methods: </strong>We assessed the accuracy of ICD-10 coding for RSV hospitalizations in the Brazilian Hospital Information System (SIH) by linking it with the Severe Acute Respiratory Syndrome (SIVEP) notification system (2022-2023). Laboratory-confirmed RSV-positive and RSV-negative cases in SIVEP were used as the reference standard. Sensitivity and specificity were evaluated for ICD-10 definitions (RSV, RSV + J21 [Acute Bronchiolitis], RSV + Acute Respiratory Infection) overall and by age group (under 1 year, under 5 years, and over 60 years). The top 10 diagnoses of RSV-positive patients were also analyzed by age group.</p><p><strong>Results: </strong>Among 15,169 RSV-positive patients linked to an SIH record, 73.0% were under 12 months old, 20.8% were 1-5 years old, 3.7% were 5-59 years old, and 2.5% were 60 + years. Acute bronchiolitis was the most common diagnosis overall (43.5%), particularly in infants (53.5%). In older adults, pneumonia due to unspecified microorganisms was most frequent (24.6%). Sensitivity improved with broader case definitions, such as, RSV + Acute Respiratory Infection (66.7%, 95%CI: 65.8-67.6 in infants; 23%, 95%CI: 18.9-27.6 in older adults). Specificity was higher in older adults (83.8%, 95%CI: 83.5-84.1) than in infants (45.1%, 95%CI: 44.4-45.6). Additionally, 40,701 RSV-positive notified cases lacked RSV-coded diagnoses in SIH.</p><p><strong>Conclusion: </strong>Our study highlights the discrepancy between RSV-positive cases identified in SIVEP and those coded in the SIH database, reflecting limitations in ICD-10 coding, particularly in the older population. Reliance on symptomatic coding rather than confirmed diagnoses contributes to this issue. Accurate RSV identification is crucial, especially with new vaccines available. Improved diagnostic coding is essential for effective RSV surveillance and evaluating vaccine impact.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0319436"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952245/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735900","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Efficient cutting stock optimization strategies for the steel industry.","authors":"Chattriya Jariyavajee, Suthida Fairee, Charoenchai Khompatraporn, Jumpol Polvichai, Booncharoen Sirinaovakul","doi":"10.1371/journal.pone.0319644","DOIUrl":"10.1371/journal.pone.0319644","url":null,"abstract":"<p><p>This study addresses a cutting stock problem in steel cutting industry by developing a mathematical model in which machine specifications and cutting conditions are constraints. The solution process involves three key steps: (i) Problem representation, where feasible cutting solutions are modeled based on pre-cut steel bars and customer orders, (ii) Problem space reduction, which reduces the problem space by eliminating suboptimal solutions and following manufacturer loss limits, and (iii) Optimal solution search, whereas the optimal solution is identified using a new Adaptive Pathfinding Optimization Algorithm. This algorithm combines a newly proposed Wandering Ant Colony Optimization with a brute force method, and uses specific conditions to determine which of these two approaches to be used to obtain the solution. The proposed algorithm can also be applied to other cutting stock problems, such as paper roll cutting, metal rod cutting, and wood plank cutting. The algorithm was applied to real customer orders in a steel manufacturer and showed significant benefits by reducing the number of planners from four to merely one person and decreasing the cutting planning time from six hours to under one hour. Additionally, the algorithm yields an average cost saving of USD 3.95 per ton, or 52.18% of the baseline.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0319644"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952759/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0320490
Xujun Tian
{"title":"Translators as mediators to mend the psychological gap between source text and target text: A corpus-based study on the Chinese English translation of modal verbs in the Chinese Report on the Work of the Government (2000-2022).","authors":"Xujun Tian","doi":"10.1371/journal.pone.0320490","DOIUrl":"10.1371/journal.pone.0320490","url":null,"abstract":"<p><p>This study examines the role of translators as mediators in bridging the psychological gap between source text (ST) and target text (TT) through a corpus-based analysis of Chinese English translation of modal verbs in the Chinese Report on the Work of the Government from 2000 to 2022. The research reveals that translators frequently modulate high-value Chinese modals into medium or low-value English equivalents. This strategic modulation, along with the use of explicitation and implicitation, reflects the translators' efforts to balance source text fidelity with target text acceptability. The findings underscore the translators' role in adapting authoritative Chinese political discourse to align with expectations of the international audiences, thereby facilitating effective cross-cultural communication. This study contributes to translation studies by providing insights into the translation of modality in political texts and emphasizing the critical role of translators in mediating linguistic and cultural differences.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0320490"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952205/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143735902","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Exploring Marine natural products as potential Quorum sensing inhibitors by targeting the PqsR in Pseudomonas aeruginosa: Virtual screening assisted structural dynamics study.","authors":"Manikandan Jayaraman, Vijayakumar Gosu, Rajalakshmi Kumar, Jeyakanthan Jeyaraman, Hak-Kyo Lee, Donghyun Shin","doi":"10.1371/journal.pone.0319352","DOIUrl":"10.1371/journal.pone.0319352","url":null,"abstract":"<p><p>Antibiotic resistance is a critical global health issue, and Pseudomonas aeruginosa is a particularly challenging pathogen. This gram-negative bacterium is notorious for its high virulence and resistance to antimicrobial agents, making it a leading cause of nosocomial infections, significantly impacting public health. The adaptability and multidrug resistance of P. aeruginosa exacerbate treatment difficulties, resulting in increased morbidity and mortality rates worldwide. Consequently, targeting bacterial quorum sensing (QS) systems is a promising strategy for the development of novel antimicrobial compounds against this resilient pathogen. In this study, a structure-based virtual screening (SBVS) approach was employed to identify marine natural products (MNPs) as potential lead molecules targeting the biofilm-forming PqsR protein of P. aeruginosa. A total of ~37,000 MNPs were initially evaluated and ranked based on docking scores using high-throughput virtual screening (HTVS), Standard Precision (SP), and Extra Precision (XP) methods. Ten lead molecules (five from the CMNPD database and five from the MNPD database) were shortlisted based on their docking scores (<-10.0 kcal/mol) and binding free energy values (MM-GBSA ΔG <-40 kcal/mol). Their drug-likeness profiles were assessed using stringent criteria in the QikProp module of Schrödinger, and their chemical reactivity was evaluated through density functional theory (DFT) calculations. The structural and energetic interactions between the identified MNPs and the PqsR-binding pocket were validated through molecular dynamics simulations (MDS) and binding free energy (BFE) calculations. Structural dynamic analyses revealed that the MNP-bound PqsR complexes demonstrated stable interactions within the binding pocket, with hydrophobic residues such as L208, I236, and I263 playing a crucial role in maintaining stability. Among the identified MNPs, CMNPD14329, CMNPD23880, MNPD13399, and MNPD13725 emerged as promising lead molecules for further research. These candidates can serve as foundations for developing structural analogs with enhanced binding affinities for PqsR and other biofilm-forming proteins. Further experimental validation is essential to confirm the therapeutic potential of these identified MNPs.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0319352"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952224/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736003","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
PLoS ONEPub Date : 2025-03-28eCollection Date: 2025-01-01DOI: 10.1371/journal.pone.0318794
Doudou K Nzaumvila, Robert Mash, Toby Helliwell
{"title":"Family's perceptions of their members who use nyaope in Tshwane, South Africa.","authors":"Doudou K Nzaumvila, Robert Mash, Toby Helliwell","doi":"10.1371/journal.pone.0318794","DOIUrl":"10.1371/journal.pone.0318794","url":null,"abstract":"<p><strong>Introduction: </strong>Over the last two decades, nyaope use has evolved to become a prominent substance use disorder in South Africa, posing a significant public health burden. The majority of users are young people who are solely concerned with their next nyaope joint. This study aimed to explore the perception of family members on the factors associated with the use of and dependency on nyaope.</p><p><strong>Methods: </strong>This was a descriptive exploratory qualitative study conducted in Tshwane, South Africa. Data were collected from 32 family members of Nyaope users via three focus group interviews conducted by a retired psychologist nurse in the three townships of Tshwane.</p><p><strong>Results: </strong>The findings revealed a complex and interconnected web of elements that shape the journey of individuals from the onset of nyaope use to the point of dependence and eventual departure from their family homes. Rather than following a linear path of events, this pathway is characterised by a dynamic interplay of seven distinct themes, namely concealed nyaope use, family concerns and suspicions regarding nyaope use, confirmation of nyaope use, possible reasons for using nyaope, barriers to obtaining assistance for nyaope users, family distress, and the transition from home to a life on the streets.</p><p><strong>Conclusion: </strong>Most users ended up being disconnected from their families. Family members' opinions noted that the problem is perceived to be a web of elements working together rather than a linear path of events. The findings have implications for substance use services, social services, health and police services as well as schools.</p>","PeriodicalId":20189,"journal":{"name":"PLoS ONE","volume":"20 3","pages":"e0318794"},"PeriodicalIF":2.9,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11952264/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"综合性期刊","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}