Browse publications by year: 2024

  1. Chin SW, Azman AS, Tan JW
    Health Sci Rep, 2024 Jul;7(7):e2251.
    PMID: 39015423 DOI: 10.1002/hsr2.2251
    BACKGROUND AND AIMS: The difficulty in treating chronic wounds due to the prolonged inflammation stage has affected a staggering 6.5 million people, accompanied by 25 billion USD annually in the United States alone. A 1.9% rise in chronic wound prevalence among Medicare beneficiaries was reported from 2014 to 2019. Besides, the global wound care market values were anticipated to increase from USD 20.18 billion in 2022 to USD 30.52 billion in 2030, suggesting an expected rise in chronic wounds financial burdens. The lack of feasibility in using traditional dry wound dressings sparks hydrogel development as an alternative approach to tackling chronic wounds. Since ancient times, honey has been used to treat wounds, including burns, and ongoing studies have also demonstrated its wound-healing capabilities on cellular and animal models. However, the fluidity and low mechanical strength in honey hydrogel necessitate the incorporation of other polymers. Therefore, this review aims to unravel the characteristics and feasibility of natural (chitosan and gelatin) and synthetic (polyvinyl alcohol and polyethylene glycol) polymers to be incorporated in the honey hydrogel.

    METHODS: Relevant articles were identified from databases (PubMed, Google Scholar, and Science Direct) using keywords related to honey, hydrogel, and polymers. Relevant data from selected studies were synthesized narratively and reported following a structured narrative format.

    RESULTS: The importance of honey's roles and mechanisms of action in wound dressings were discussed. Notable studies concerning honey hydrogels with diverse polymers were also included in this article to provide a better perspective on fabricating customized hydrogel wound dressings for various types of wounds in the future.

    CONCLUSION: Honey's incapability to stand alone in hydrogel requires the incorporation of natural and synthetic polymers into the hydrogel. With this review, it is hoped that the fabrication and commercialization of the desired honey composite hydrogel for wound treatment could be brought forth.

  2. Goh LC, Jeyanthi K
    Iran J Otorhinolaryngol, 2024 Jul;36(4):551-558.
    PMID: 39015689 DOI: 10.22038/IJORL.2024.77520.3596
    INTRODUCTION: To develop and validate a click-based mobile "Audiclick" app employing click noises for hearing assessments.

    MATERIALS AND METHODS: This prospective comparative study compares the "AudiClick" app as a hearing screening tool to pure tone audiometry. Participants listened to sounds through wired earbud headphones that were connected to an Android or iOS device.

    RESULTS: The study involved 110 participants aged between 18 to 80 years old. All degrees of hearing loss severity corresponds to pure tone average (p < 0.01) results. The app was also found to be effective at identifying hearing loss (80-99% sensitivity, specificity, positive predictive value, and accuracy). Test-retest reliability had also shown excellent ICC scores of 0.93.

    CONCLUSIONS: This study demonstrates that a mobile app using click sounds can be as efficient as pure tone audiometry for field screenings, while being more cost-effective and easier to develop.

  3. Tingga RCT, Liam J, Deli B, Anuar ML, Ampeng A, Md-Zain BM
    Biodivers Data J, 2024;12:e124990.
    PMID: 39015797 DOI: 10.3897/BDJ.12.e124990
    Presbytischrysomelascruciger or also known as the Tricolour langur-is rare, endemic to Sarawak and Kalimantan in Borneo and classified as a critically endangered subspecies. The current P.c.cruciger population size is uncertain because the numbers are continuously decreasing. At present, there is no comprehensive scientific report on P.c.cruciger in Sarawak, although this subspecies is known to inhabit Maludam area. Recent first sighting of P.c.cruciger in Jemoreng Sarawak presents a research opportunity to study its feeding from a molecular ecology perspective. Herein, we report the first findings on the dietary intake of P.c.cruciger using a high-throughput DNA metabarcoding approach. We emphasise the diet intake of P.c.cruciger from Jemoreng Protected Forest in Sarawak using DNA metabarcoding of the trnL region. Preliminary findings revealed 11 amplicon sequence variants (ASV) classified into one phylum, four classes, four orders, four families, three genera and three plant species. Fibraureatinctoria (akar kuning; Family Menispermaceae), Poikilospermumsuaveolens (akar jangkang; Family Urticaceae) and Litchichinensis (lychee; Family Sapindaceae) were the three main plant species that were consumed by P.c.cruciger. Understanding the dietary intake of P.c.cruciger is of paramount importance for their conservation and management of the habitat areas where their population resides.
  4. Alam MM, Ahmed MF, Arafath MA, Karim MR, Uddin MN, Hossain MS
    Heliyon, 2024 Jun 30;10(12):e33440.
    PMID: 39015804 DOI: 10.1016/j.heliyon.2024.e33440
    The coordination polymers (CPs) of Cu and Zr were synthesized by the hydrothermal method. The orotic acid potassium salt (H3KL) was used as a linker, which coordinates via O-O. Whereas, 4,4'-trimethylenedipyridine (4,4'-TMDP) was used as a bifunctional monomer, which coordinates via N-N. The synthesized CPs were characterized by FTIR, P-XRD, TGA, DSC and SEM. The photocatalytic activity was investigated against methylene blue (MB) under sunlight irradiation. Both Cu-CP and Zr-CP exhibited potential activity for the degradation of MB, which was 72 % for Cu-CP and 93 % for Zr-CP. The band gap of the CPs was also investigated, and the observed value was 2.2 eV. The band gap indicates that these compounds could bring breakthroughs as photocatalysts instead of semiconductors. These kinds of CPs could be used for multiple purposes in industry and in a green environment.
  5. Makki M, Akmal Shafie A, Awaisu A, Hussain R, Al Hail M, ElMotasim WM, et al.
    Heliyon, 2024 Jun 30;10(12):e31931.
    PMID: 39015807 DOI: 10.1016/j.heliyon.2024.e31931
    BACKGROUND: Global evidence has linked unused medications and their inappropriate disposal to adverse health, economic, environmental, and ethical impacts. However, such evidence is scarce in Qatar. This study explored patients' knowledge and attitude toward unused medications and their practices toward medication supply and disposal (KAP) in Qatar.Materials and methods.

    STUDY DESIGN: A cross-sectional survey using a pretested questionnaire was performed between February 2020 and October 2020. Descriptive statistics, Man Whitney U, and Kruskal-Wallis Rank-Sum tests were applied. The Chi square test assessed the association between socio-demographic characteristics and KAP scores. Characteristics that were found significantly associated with KAP (i.e., p-values <0.05) were further included as predictor variables in the multiple linear regression model.

    RESULTS: All items pertaining to patients' knowledge were found to be good (mean score > 3), except for "awareness of unwanted medication return policy" (mean score < 3), i.e., the lowest level of patient agreement (31 %) (median (M) = 3, Interquartile Range (IQR) = 3). Their attitude was generally good (mean score > 3). Conversely, their practice toward medication supply was poor (mean score < 3). Possible future use was the most reported reason (79 %) for keeping medications at home, and home trash was the most widely disposing place of unused ones (76 %). Knowledge was significantly higher among non-laborers and other occupations than among patients with no work (p 

  6. Zhu S, He Y, Lei JN, Gong JJ, Tan CP, Liu YF, et al.
    Anal Bioanal Chem, 2024 Jul;416(18):4111-4122.
    PMID: 38772972 DOI: 10.1007/s00216-024-05335-4
    Branched fatty acid esters of hydroxy fatty acids (FAHFAs) represent trace lipids with significant natural biological functions. While exogenous FAHFAs have been extensively studied, research on FAHFAs in milk remains limited, constraining our grasp of their nutritional roles. This study introduces a non-targeted mass spectrometry approach combined with chemical networking of spectral fragmentation patterns to uncover FAHFAs. Through meticulous sample handling and comparisons of various data acquisition and processing modes, we validate the method's superiority, identifying twice as many FAHFAs compared to alternative techniques. This validated method was then applied to different milk samples, revealing 45 chemical signals associated with known and potential FAHFAs, alongside findings of 66 ceramide/hexosylceramide (Cer/HexCer), 48 phosphatidyl ethanolamine/lyso phosphatidyl ethanolamine (PE/LPE), 21 phosphatidylcholine/lysophosphatidylcholine (PC/LPC), 16 phosphatidylinositol (PI), 7 phosphatidylserine (PS), and 11 sphingomyelin (SM) compounds. This study expands our understanding of the FAHFA family in milk and provides a fast and convenient method for identifying FAHFAs.
    MeSH terms: Animals
  7. Chow SM, Tan BK
    Support Care Cancer, 2024 Jun 12;32(7):426.
    PMID: 38864924 DOI: 10.1007/s00520-024-08635-8
    PURPOSE: Despite the rapid expansion of mHealth apps, their adoption has not always been based on evidence of effectiveness on patient outcomes. This systematic review aimed to determine the effect of mHealth apps on adherence and symptom to oral anticancer medications (OAMs) and identify the app design that led to such effects.

    METHODS: Pubmed, Cochrane Central, PsycINFO, EMBASE, and WoS were searched from inception to April 2023. Randomised controlled trials (RCTs) that evaluated effects of mHealth apps on primary outcomes OAM adherence and symptom burden were included. Two reviewers independently assessed risk-of-bias using Cochrane Risk-of-Bias version 2 and extracted the data. Quality of evidence was assessed using GRADE. The protocol was registered in PROSPERO (CRD42023406024).

    RESULTS: Four RCTs involving 806 patients with cancer met the eligibility criteria. mHealth apps features included a combinations of symptom reporting, medication reminder, automated alert to care team, OAM and side effect information, one study implemented structured follow-up by a nurse. The intervention group showed no significant difference in OAM adherence (relative ratio 1.20; 95% CI 1.00 to 1.43), but significantly improved symptoms to OAMs with a lower standardised mean symptom burden score of 0.49 (SMD - 0.49; 95% CI - 0.93 to - 0.06), and a 25% lower risk of grade 3 or 4 toxicity (risk ratio 0.75; 95% CI 0.58 to 0.95) compared to usual care.

    CONCLUSION: These findings suggest a potential role for mHealth app in managing OAM side effect. Further research should explore the role of AI-guided algorithmic pathways on the interactive features of mHealth apps.

    MeSH terms: Administration, Oral; Humans; Randomized Controlled Trials as Topic; Telemedicine*; Medication Adherence*; Mobile Applications*
  8. Leong WC, Manan HA, Hsien CCM, Wong YF, Yahya N
    Support Care Cancer, 2024 Jun 26;32(7):460.
    PMID: 38918218 DOI: 10.1007/s00520-024-08655-4
    INTRODUCTIONS: Radical radiotherapy (RT) is the cornerstone of Head and Neck (H&N) cancer treatment, but it often leads to fatigue due to irradiation of brain structures, impacting patient quality of life.

    OBJECTIVE: This study aimed to systematically investigate the dose correlates of fatigue after H&N RT in brain structures.

    METHODS: The systematic review included studies that examined the correlation between fatigue outcomes in H&N cancer patients undergoing RT at different time intervals and brain structures. PubMed, Scopus, and WOS databases were used in the systematic review. A methodological quality assessment of the included studies was conducted following the PRISMA guidelines. After RT, the cohort of H&N cancer patients was analyzed for dose correlations with brain structures and substructures, such as the posterior fossa, brainstem, cerebellum, pituitary gland, medulla, and basal ganglia.

    RESULT: Thirteen studies meeting the inclusion criteria were identified in the search. These studies evaluated the correlation between fatigue and RT dose following H&N RT. The RT dose ranged from 40 Gy to 70 Gy. Most of the studies indicated a correlation between the trajectory of fatigue and the dose effect, with higher levels of fatigue associated with increasing doses. Furthermore, five studies found that acute and late fatigue was associated with dose volume in specific brain structures, such as the brain stem, posterior fossa, cerebellum, pituitary gland, hippocampus, and basal ganglia.

    CONCLUSION: Fatigue in H&N RT patients is related to the radiation dose received in specific brain areas, particularly in the posterior fossa, brain stem, cerebellum, pituitary gland, medulla, and basal ganglia. Dose reduction in these areas may help alleviate fatigue. Monitoring fatigue in high-risk patients after radiation therapy could be beneficial, especially for those experiencing late fatigue.

    MeSH terms: Brain/radiation effects; Dose-Response Relationship, Radiation; Humans; Quality of Life; Radiotherapy Dosage
  9. Wong YC, Ng AWR, Osahor A, Narayanan K
    Anal Biochem, 2024 Oct;693:115596.
    PMID: 38936495 DOI: 10.1016/j.ab.2024.115596
    DNA markers are used as a size reference and sample loading control during gel electrophoresis. Most markers are designed for conventional gel electrophoresis to separate DNA smaller than 20 kb. For larger molecules, pulsed-field gel electrophoresis (PFGE) marker is required. Limited PFGE markers are available because large DNA are prone to nicking and degradation, causing smeary bands. Here, we developed a robust marker based on bacterial artificial chromosomes (BACs) with bands up to 184 kb. This marker could consistently confer intense and distinct bands for accurate gel analysis in molecular biology studies, laboratory validations or clinical diagnosis.
    MeSH terms: DNA/analysis; DNA/genetics; Genetic Markers; Humans
  10. Kabirzad SA, Rehan BM, Zulkafli Z, Yusuf B, Hasan-Basri B, Toriman ME
    Water Sci Technol, 2024 Jul;90(1):142-155.
    PMID: 39007311 DOI: 10.2166/wst.2024.202
    Investment to reduce flood risk for social and economic wellbeing requires quantitative evidence to guide decisions. Direct and indirect flood damages at individual household and business building levels were assessed in this study using multivariate analysis with three groups of flood damage attributes, i.e., flood characteristics, socioeconomic conditions, and building types. A total of 172 and 45 respondents from residential and commercial buildings were gathered through door-to-door interviews at areas in Peninsular Malaysia that were pre-identified to have frequently flooded. Two main findings can be drawn from this study. First, flood damage is greatly contributed by high-income households and businesses, despite them being less exposed to floods than low-income earners. This supports the current use of mean economic damage in engineering-based flood intervention analysis. Second, indirect damages increase with the increase in family size, indicating the importance of strengthening preparedness and social support to those with great social responsibility. Overall, the study highlights the importance of holistic flood management accounting for both direct and indirect losses.
    MeSH terms: Commerce; Family Characteristics; Humans; Malaysia; Socioeconomic Factors; Floods*
  11. Aslam Khan MU, Aslam MA, Bin Abdullah MF, Stojanović GM
    ACS Appl Bio Mater, 2024 Aug 19;7(8):5082-5106.
    PMID: 39007509 DOI: 10.1021/acsabm.4c00362
    In view of their exceptional approach, excellent inherent biocompatibility and biodegradability properties, and interaction with the local extracellular matrix, protein-based polymers have received attention in bone tissue engineering, which is a multidisciplinary field that repairs and regenerates fractured bones. Bone is a multihierarchical complex structure, and it performs several essential biofunctions, including maintaining mineral balance and structural support and protecting soft organs. Protein-based polymers have gained interest in developing ideal scaffolds as emerging biomaterials for bone fractured healing and regeneration, and it is challenging to design ideal bone substitutes as perfect biomaterials. Several protein-based polymers, including collagen, keratin, gelatin, serum albumin, etc., are potential materials due to their inherent cytocompatibility, controlled biodegradability, high biofunctionalization, and tunable mechanical characteristics. While numerous studies have indicated the encouraging possibilities of proteins in BTE, there are still major challenges concerning their biodegradability, stability in physiological conditions, and continuous release of growth factors and bioactive molecules. Robust scaffolds derived from proteins can be used to replace broken or diseased bone with a biocompatible substitute; proteins, being biopolymers, provide excellent scaffolds for bone tissue engineering. Herein, recent developments in protein polymers for cutting-edge bone tissue engineering are addressed in this review within 3-5 years, with a focus on the significant challenges and future perspectives. The first section discusses the structural fundamentals of bone anatomy and ideal scaffolds, and the second section describes the fabrication techniques of scaffolds. The third section highlights the importance of proteins and their applications in BTE. Hence, the recent development of protein polymers for state-of-the-art bone tissue engineering has been discussed, highlighting the significant challenges and future perspectives.
    MeSH terms: Animals; Humans; Materials Testing; Tissue Engineering*
  12. Sadu VB, Abhishek K, Al-Omari OM, Nallola SR, Sharma RK, Khan MS
    Network, 2024 Jul 15.
    PMID: 39007930 DOI: 10.1080/0954898X.2024.2336058
    The Internet of Things (IoT) is a network that connects various hardware, software, data storage, and applications. These interconnected devices provide services to businesses and can potentially serve as entry points for cyber-attacks. The privacy of IoT devices is increasingly vulnerable, particularly to threats like viruses and illegal software distribution lead to the theft of critical information. Ant Colony-Optimized Artificial Neural-Adaptive Tensorflow (ACO-ANT) technique is proposed to detect malicious software illicitly disseminated through the IoT. To emphasize the significance of each token in source duplicate data, the noise data undergoes processing using tokenization and weighted attribute techniques. Deep learning (DL) methods are then employed to identify source code duplication. Also the Multi-Objective Recurrent Neural Network (M-RNN) is used to identify suspicious activities within an IoT environment. The performance of proposed technique is examined using Loss, accuracy, F measure, precision to identify its efficiency. The experimental outcomes demonstrate that the proposed method ACO-ANT on Malimg dataset provides 12.35%, 14.75%, 11.84% higher precision and 10.95%, 15.78%, 13.89% higher f-measure compared to the existing methods. Further, leveraging block chain for malware detection is a promising direction for future research the fact that could enhance the security of IoT and identify malware threats.
  13. B Abraham S, Al-Marzooq F, Samaranayake L, Hamoudi RA, Himratul-Aznita WH, Aly Ahmed HM
    PLoS One, 2024;19(7):e0305537.
    PMID: 39008450 DOI: 10.1371/journal.pone.0305537
    OBJECTIVE: Endodontic microbiota appears to undergo evolutionary changes during disease progression from inflammation to necrosis and post-treatment. The aim of this study was to compare microbiome composition and diversity in primary and post-treatment endodontic infections from a cohort of patients from the UAE.

    DESIGN: Intracanal samples were collected from primarily infected (n = 10) and post-treatment infected (n = 10) root canals of human teeth using sterile paper points. Bacterial DNA was amplified from seven hypervariable regions (V2-V4 and V6-V9) of the 16S rRNA gene, then sequenced using next-generation sequencing technology. The data was analyzed using appropriate bioinformatic tools.

    RESULTS: Analyses of all the samples revealed eight major bacterial phyla, 112 genera and 260 species. Firmicutes was the most representative phylum in both groups and was significantly more abundant in the post-treatment (54.4%) than in primary (32.2%) infections (p>0.05). A total of 260 operational taxonomic units (OTUs) were identified, of which 126 (48.5%) were shared between the groups, while 83 (31.9%) and 51 (19.6%) disparate species were isolated from primary and post-treatment infections, respectively. A significant difference in beta, but not alpha diversity was noted using several different indices (p< 0.05). Differential abundance analysis indicated that, Prevotella maculosa, Streptococcus constellatus, Novosphigobium sediminicola and Anaerococcus octavius were more abundant in primary infections while Enterrococcus faecalis, Bifidobacterium dentium, Olsenella profusa and Actinomyces dentalis were more abundant in post-treatment infections (p <0.05).

    CONCLUSION: Significant differences in the microbiome composition and diversity in primary and post-treatment endodontic infections were noted in our UAE cohort. Such compositional differences of microbiota at various stages of infection could be due to both intrinsic and extrinsic factors impacting the root canal ecosystem during disease progression, as well as during their therapeutic management. Identification of the key microbiota in primarily and secondarily infected root canals can guide in the management of these infections.

    MeSH terms: Adult; Dental Pulp Cavity/microbiology; DNA, Bacterial/genetics; Female; Humans; Male; Middle Aged; Phylogeny; United Arab Emirates/epidemiology; Cohort Studies; Biodiversity; Young Adult
  14. Segaran A, Chua LS
    Int J Biol Macromol, 2024 Sep;276(Pt 1):133856.
    PMID: 39009267 DOI: 10.1016/j.ijbiomac.2024.133856
    Biomolecules, specifically proteins, polysaccharides, and secondary metabolites are potential lead compounds due to their remarkable pharmacological properties. However, the complex molecular structure of the biomolecules makes their separation processes of great challenges. The conventional downstream processes require multistep protocols that are less efficient, high solvent consumption, expensive, time-consuming, and laborious. Hence, aqueous two-phase system (ATPS) is a reliable technique for the extraction and purification of biomolecules from a complex mixture. ATPS is an environmentally friendly, simple, cost effective, and easily scalable process. It requires a short processing time to separate biomolecules of industrial values simultaneously in a single process. Modifications have also been performed by introducing deep eutectic solvents, ionic liquids, carbohydrates, amino acids or copolymers to enhance the process efficiency with an increased yield, purity and bioactivity of recovered biomolecules. This review attempts to review the recent developed ATPSs and their efficiency to extract, isolate, and purify biomolecules such as proteins, polysaccharides, secondary metabolites and other biological substances. The review provides insights into the feasibility and reliability of ATPS for biomolecule recovery.
    MeSH terms: Chemical Fractionation/methods; Solvents/chemistry; Ionic Liquids/chemistry
  15. Muhamad SN, How V, Lim FL, Md Akim A, Karuppiah K, Mohd Shabri NSA
    Sci Rep, 2024 Jul 15;14(1):16265.
    PMID: 39009671 DOI: 10.1038/s41598-024-67110-w
    Rising global temperatures can lead to heat waves, which in turn can pose health risks to the community. However, a notable gap remains in highlighting the primary contributing factors that amplify heat-health risk among vulnerable populations. This study aims to evaluate the precedence of heat stress contributing factors in urban and rural vulnerable populations living in hot and humid tropical regions. A comparative cross-sectional study was conducted, involving 108 respondents from urban and rural areas in Klang Valley, Malaysia, using a face-to-face interview and a validated questionnaire. Data was analyzed using the principal component analysis, categorizing factors into exposure, sensitivity, and adaptive capacity indicators. In urban areas, five principal components (PCs) explained 64.3% of variability, with primary factors being sensitivity (health morbidity, medicine intake, increased age), adaptive capacity (outdoor occupation type, lack of ceiling, longer residency duration), and exposure (lower ceiling height, increased building age). In rural, five PCs explained 71.5% of variability, with primary factors being exposure (lack of ceiling, high thermal conductivity roof material, increased building age, shorter residency duration), sensitivity (health morbidity, medicine intake, increased age), and adaptive capacity (female, non-smoking, higher BMI). The order of heat-health vulnerability indicators was sensitivity > adaptive capacity > exposure for urban areas, and exposure > sensitivity > adaptive capacity for rural areas. This study demonstrated a different pattern of leading contributors to heat stress between urban and rural vulnerable populations.
    MeSH terms: Adult; Cross-Sectional Studies; Female; Hot Temperature/adverse effects; Humans; Malaysia; Male; Middle Aged; Surveys and Questionnaires; Rural Population*; Urban Population; Heat Stress Disorders/epidemiology; Principal Component Analysis*; Vulnerable Populations*; Young Adult
  16. Mao Y, Han Y, Li P, Si C, Wu D
    Sci Rep, 2024 Jul 15;14(1):16267.
    PMID: 39009746 DOI: 10.1038/s41598-024-67223-2
    Sustainable design education plays a crucial role in cultivating sustainability awareness and competencies among students studying industrial design. This research investigates their sustainability levels, reading performance when engaging with articles, and fixation patterns during reading. 60 industrial design students participated in the study. We evaluated their sustainability levels using the Sustainable Consumption Measurement Scale. After reading both theoretical and case article, they completed tests assessing their recall and perspective scores. We collected eye-tracking data to analyze fixation duration and conducted lag sequential analysis on fixation transitions. Students were categorized into higher and lower sustainability groups based on their sustainability scores. Female students demonstrated higher sustainability levels, and students with design experience performed better in the higher sustainability group. While recall scores did not differ significantly, the higher sustainability group exhibited elevated perspective scores in theory article. Perspective scores were generally higher for case article compared to theory article. The higher sustainability group exhibited longer fixation durations in theory article, while the case article had longer fixation durations on images. Fixation transition patterns varied between theoretical and case article, with the former featuring transitions from images to texts, and the latter demonstrating transitions between images. This study provides valuable insights into sustainable design education for students studying industrial design.
    MeSH terms: Adult; Female; Humans; Industry; Male; Reading*; Students*; Young Adult
  17. Yau MQ, Wan AJ, Tiong ASH, Yiap YS, Loo JSE
    Chem Biol Drug Des, 2024 Jul;104(1):e14591.
    PMID: 39010276 DOI: 10.1111/cbdd.14591
    Computational target fishing plays an important role in target identification, particularly in drug discovery campaigns utilizing phenotypic screening. Numerous approaches exist to predict potential targets for a given ligand, but true targets may be inconsistently ranked. More advanced simulation methods may provide benefit in such cases by reranking these initial predictions. We evaluated the ability of binding pose metadynamics to improve the predicted rankings for three diverse ligands and their six true targets. Initial predictions using pharmacophore mapping showed no true targets ranked in the top 50 and two targets each ranked within the 50-100, 100-150, and 250-300 ranges respectively. Following binding pose metadynamics, ranking of true targets improved for four out of the six targets and included the highest ranked predictions overall, while rankings deteriorated for two targets. The revised rankings predicted two true targets ranked within the top 50, and one target each within the 50-100, 100-150, 150-200, and 200-250 ranges respectively. The findings of this study demonstrate that binding pose metadynamics may be of benefit in refining initial predictions from structure-based target fishing algorithms, thereby improving the efficiency of the target identification process in drug discovery efforts.
    MeSH terms: Algorithms; Binding Sites; Humans; Ligands; Protein Binding*; Drug Discovery; Molecular Dynamics Simulation; Molecular Docking Simulation
  18. Eng Hui E, Ooi PB, Chow SK, Hwang JS, Peh SC, Teh JKL, et al.
    Health Psychol Behav Med, 2024;12(1):2377716.
    PMID: 39010867 DOI: 10.1080/21642850.2024.2377716
    BACKGROUND: As the recognition of psychological factors in chronic illness management grows, this study examined the interplay of psychological traits - grit, self-efficacy, resilience, and nature-relatedness - and their collective impact on the Quality of Life (QoL) among patients with rheumatoid arthritis (RA) in Malaysia.

    METHODS: A cross-sectional study was conducted among 222 patients with RA at a private hospital in Malaysia. Utilizing validated scales, including the Connor-Davidson Resilience Scale, Short Grit Scale, Nature Relatedness Scale, and Arthritis Self Efficacy Scale, data were collected. Pearson Product-moment Correlation analyses assessed the relationships between variables, and a multiple mediation analysis explored the mediating effects of resilience, grit, and self-efficacy on the relationship between nature-relatedness and QoL.

    FINDINGS: Of the 222 participants (86% female, mean age = 56.03, S.D. = 13.42), the analysis revealed a significant mediating role of resilience in the relationship between nature-relatedness and QoL among RA patients (b = -.117, SE = .042, 95% BCa CI [-.208, -.046]). Although grit and self-efficacy positively correlated with QoL, they did not serve as significant mediators in the nature-relatedness - QoL relationship. This highlights the pivotal role of building a sense of resiliency among patients with RA.

    INTERPRETATION: Individuals with RA are not only resilient in terms of their psychological traits such as grit, self-efficacy, and general resilience but also exhibit resilience in their connection and interaction with the natural environment (nature-relatedness). This holistic concept recognizes that fostering resilience in both psychological aspects and the context of one's environment is crucial for promoting overall well-being, particularly in the management of chronic illnesses like RA. It emphasizes the interconnectedness of psychological factors and environmental engagement in contributing to an individual's ability to cope and thrive despite health challenges.

  19. Nadeem H, Jamil F, Iqbal MA, Nee TW, Kashif M, Ibrahim AH, et al.
    RSC Adv, 2024 Jul 12;14(31):22312-22325.
    PMID: 39010920 DOI: 10.1039/d4ra04075a
    Crystal violet (CV) dye, because of its non-biodegradability and harmful effects, poses a significant challenge for wastewater treatment. This study addresses the efficiency of easily accessible coal fly ash (CFA)-based adsorbents such as raw coal fly ash (RCFA) and surface enhanced coal fly ash (SECFA), in removing CV dye from waste effluents. Various analytical techniques such as FTIR, XRD, SEM, TEM, BET, zeta sizer and zeta potential were employed for the characterization of the adsorbents and dye-loaded samples. BET revealed that RCFA possesses a surface area of 19.370 m2 g-1 and SECFA of 27.391 m2 g-1, exhibiting pore volumes of 0.1365 cm3 g-1 and 0.1919 cm3 g-1 respectively. Zeta-sizer and potential analysis showed the static charges of RCFA as -27.3 mV and SECFA as -28.2 mV, with average particle sizes of 346.6 and 315.3 nm, respectively. Langmuir and Freundlich adsorption isotherms were also employed for adsorption studies. Employing central composite design (CCD) of response surface methodology (RSM), the maximum CV removal was 81.52% for RCFA and 97.52% for SECFA, providing one minute contact time, 0.0125 g adsorbent dose and 10 ppm dye concentration. From the thermodynamic studies, all the negative values of ΔG° showed that all the adsorption processes of both adsorbents were spontaneous in nature.
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