{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,9]],"date-time":"2026-04-09T05:48:25Z","timestamp":1775713705235,"version":"3.50.1"},"reference-count":63,"publisher":"Public Library of Science (PLoS)","issue":"2","license":[{"start":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T00:00:00Z","timestamp":1771459200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS One"],"abstract":"<jats:p>\n                    Parkinson\u2019s disease (PD) is a progressive neurodegenerative disorder marked by oxidative stress, inflammation, and the degeneration of dopaminergic neurons. Current treatments focus more on symptom management rather than disease prevention.\n                    <jats:italic>Acacia jacquemontii<\/jats:italic>\n                    , rich in antioxidants, may offer a novel therapeutic approach for PD. This study aims to investigate the phytochemical composition, antioxidant capacity, anti-Parkinsonian efficacy, and\n                    <jats:italic>in-silico<\/jats:italic>\n                    validation of\n                    <jats:italic>Acacia jacquemontii<\/jats:italic>\n                    methanol extract (AJME) using liquid chromatography-mass spectrometry (LC-MS). Secondary metabolites were identified, and total alkaloid, phenolic, and flavonoid contents were quantified. LC-MS was used for detailed compound profiling. Antioxidant activity was evaluated using the DPPH assay.\n                    <jats:italic>In vivo<\/jats:italic>\n                    tests on Wistar rats modeled PD through haloperidol administration. AJME\u2019s anti-Parkinsonian effects were assessed via histological, biochemical, and behavioral analyses.\n                    <jats:italic>In-silico<\/jats:italic>\n                    techniques, including molecular docking, structural interaction fingerprinting, ADME prediction, DFT, MESP studies, and molecular dynamics (MD) simulations, were employed to understand AJME molecules\u2019 binding interactions and electronic properties.\n                    <jats:italic>In vivo<\/jats:italic>\n                    , AJME improved locomotor activity, memory, exploratory behavior, oxidative stress markers (SOD, CAT, GSH, MDA), and neurotransmitter levels (dopamine, noradrenaline, serotonin) in rats.\n                    <jats:italic>In-silico<\/jats:italic>\n                    validation identified CP21 as a potent ligand. MD simulations indicated stable AJME-AChE complexes, with enhanced binding affinity through hydrophobic and van der Waals interactions.\n                    <jats:italic>A. jacquemontii<\/jats:italic>\n                    exhibits significant phytochemical, antioxidant, and anti-Parkinsonian properties. The combined\n                    <jats:italic>in vitro, in vivo<\/jats:italic>\n                    , and\n                    <jats:italic>in silico<\/jats:italic>\n                    studies, supported by LC-MS analysis, suggest that AJME could provide a promising option for developing new therapeutic approaches for PD. However, clinical evaluation is necessary to establish its efficacy and safety in human subjects.\n                  <\/jats:p>","DOI":"10.1371\/journal.pone.0334312","type":"journal-article","created":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T18:32:42Z","timestamp":1771525962000},"page":"e0334312","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":1,"title":["Unveiling the biochemical potential of Acacia jacquemontii as a therapeutic agent in parkinson\u2019s disease: A multi-model in Vitro, In Vivo, and In Silico Study"],"prefix":"10.1371","volume":"21","author":[{"given":"Andleeb","family":"Asghar","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tahir Ali","family":"Chohan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aisha","family":"Qayyum","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sibghat Mansoor","family":"Rana","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Khuram","family":"Ashfaq","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hafiz Muhammad Mazhar","family":"Asjad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Talha Ali","family":"Chohan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Abdulwahab","family":"Alamri","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmed","family":"Alsolami","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fawwaz F.","family":"Alshammrie","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2541-0271","authenticated-orcid":true,"given":"Hammad","family":"Saleem","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sirajudheen","family":"Anwar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2026,2,19]]},"reference":[{"issue":"1","key":"pone.0334312.ref001","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1097\/j.pain.0000000000001365","article-title":"The IASP classification of chronic pain for ICD-11: chronic neuropathic pain","volume":"160","author":"J Scholz","year":"2019","journal-title":"Pain"},{"issue":"1","key":"pone.0334312.ref002","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1111\/cns.12655","article-title":"Mitochondrial Dysfunction and Biogenesis in Neurodegenerative diseases: Pathogenesis and Treatment","volume":"23","author":"M Golpich","year":"2017","journal-title":"CNS Neurosci Ther"},{"issue":"8","key":"pone.0334312.ref003","doi-asserted-by":"crossref","first-page":"919","DOI":"10.29271\/jcpsp.2023.08.919","article-title":"Effects of Exercise-based Management on Motor Symptoms in Parkinson\u2019s Disease - A Meta-analysis","volume":"33","author":"F Hussain","year":"2023","journal-title":"J Coll Physicians Surg Pak"},{"issue":"3","key":"pone.0334312.ref004","doi-asserted-by":"crossref","first-page":"551","DOI":"10.3390\/ijms18030551","article-title":"Parkinson\u2019s Disease: From Pathogenesis to Pharmacogenomics","volume":"18","author":"R Cacabelos","year":"2017","journal-title":"Int J Mol Sci"},{"key":"pone.0334312.ref005","first-page":"109","article-title":"The differential diagnosis of Parkinson\u2019s disease","volume-title":"Exon Publ","author":"JC Greenland","year":"2018"},{"issue":"7556","key":"pone.0334312.ref006","doi-asserted-by":"crossref","first-page":"340","DOI":"10.1038\/nature14547","article-title":"\u03b1-Synuclein strains cause distinct synucleinopathies after local and systemic administration","volume":"522","author":"W Peelaerts","year":"2015","journal-title":"Nature"},{"key":"pone.0334312.ref007","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1186\/s40035-017-0099-z","article-title":"Current understanding of the molecular mechanisms in Parkinson\u2019s disease: Targets for potential treatments","volume":"6","author":"P Maiti","year":"2017","journal-title":"Transl Neurodegener"},{"issue":"9","key":"pone.0334312.ref008","doi-asserted-by":"crossref","first-page":"952","DOI":"10.1136\/jnnp-2015-312283","article-title":"Parkinson disease male-to-female ratios increase with age: French nationwide study and meta-analysis","volume":"87","author":"F Moisan","year":"2016","journal-title":"J Neurol Neurosurg Psychiatry"},{"key":"pone.0334312.ref009","author":"RL Landry","year":"2023"},{"issue":"1","key":"pone.0334312.ref010","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.jphs.2014.12.005","article-title":"Role of sigma-1 receptors in neurodegenerative diseases","volume":"127","author":"L Nguyen","year":"2015","journal-title":"J Pharmacol Sci"},{"issue":"6","key":"pone.0334312.ref011","doi-asserted-by":"crossref","first-page":"386","DOI":"10.1016\/j.mcp.2016.11.001","article-title":"Genetics of Parkinson\u2019s disease","volume":"30","author":"CM Lill","year":"2016","journal-title":"Mol Cell Probes"},{"issue":"10","key":"pone.0334312.ref012","doi-asserted-by":"crossref","first-page":"1406","DOI":"10.1002\/mds.27823","article-title":"Neuronal vulnerability in Parkinson disease: Should the focus be on axons and synaptic terminals?","volume":"34","author":"YC Wong","year":"2019","journal-title":"Mov Disord"},{"key":"pone.0334312.ref013","doi-asserted-by":"crossref","first-page":"1064","DOI":"10.1212\/CON.0000000000000355","article-title":"Treating the Motor Symptoms of Parkinson Disease","volume":"22","author":"JC Morgan","year":"2016","journal-title":"Continuum (Minneap Minn)"},{"issue":"4","key":"pone.0334312.ref014","doi-asserted-by":"crossref","first-page":"425","DOI":"10.2174\/1871527316666170124165222","article-title":"Monoamine Oxidase B Inhibitors in Parkinson\u2019s Disease","volume":"16","author":"L Dezsi","year":"2017","journal-title":"CNS Neurol Disord Drug Targets"},{"issue":"5","key":"pone.0334312.ref015","doi-asserted-by":"crossref","first-page":"749","DOI":"10.1016\/j.ejpn.2019.08.001","article-title":"Centromedian thalamic nuclei deep brain stimulation and Anakinra treatment for FIRES - 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The value of early diagnosis and treatment in Parkinson\u2019s disease: a literature review of the potential clinical and socioeconomic impact of targeting unmet needs in Parkinson\u2019s disease. 2016."},{"issue":"12","key":"pone.0334312.ref019","doi-asserted-by":"crossref","first-page":"3283","DOI":"10.3390\/molecules23123283","article-title":"The Potential Use of Plant Natural Products and Plant Extracts with Antioxidant Properties for the Prevention\/Treatment of Neurodegenerative Diseases: In Vitro, In Vivo and Clinical Trials","volume":"23","author":"F Pohl","year":"2018","journal-title":"Molecules"},{"issue":"3","key":"pone.0334312.ref020","doi-asserted-by":"crossref","first-page":"100315","DOI":"10.1016\/j.phyplu.2022.100315","article-title":"The value of Genus Acacia in arid and semi-arid environments for the treatment of chronic inflammatory diseases","volume":"2","author":"A Atiya","year":"2022","journal-title":"Phytomedicine Plus"},{"key":"pone.0334312.ref021","first-page":"1","article-title":"Ethnobotany of Acacia jacquemontii Benth. - An uncharted tree of Thar desert, Rajasthan, India","volume":"21","author":"K Choudhary","year":"2023","journal-title":"Journal of Ethnobiology and Ethnomedicine"},{"key":"pone.0334312.ref022","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1007\/s11104-016-2838-9","article-title":"Molecular characterization of nitrogen fixing microsymbionts from root nodules of Vachellia (Acacia) jacquemontii, a native legume from the Thar Desert of India","volume":"410","author":"IS Sankhla","year":"2016","journal-title":"Plant Soil"},{"issue":"9","key":"pone.0334312.ref023","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.4314\/tjpr.v15i9.7","article-title":"Antipyretic, analgesic and anti-inflammatory activities of methanol extract of root bark of Acacia jacquemontii Benth (Fabaceae) in experimental animals","volume":"15","author":"K Ashfaq","year":"2016","journal-title":"Trop J Pharm Res"},{"key":"pone.0334312.ref024","doi-asserted-by":"crossref","first-page":"67","DOI":"10.19182\/bft2017.331.a31327","article-title":"Chemical Composition and Ethnobotanical uses of Acacia Jacquemontii Benth. in the Thal Desert in Pakistan","volume":"331","author":"F Rasool","year":"2017","journal-title":"Bois for trop"},{"issue":"05","key":"pone.0334312.ref025","doi-asserted-by":"crossref","first-page":"511","DOI":"10.4236\/ajac.2011.25061","article-title":"Liquid chromatography mass spectrometer (LC-MS\/MS) study of distribution patterns of base peak ions and reaction mechanism with quantification of pesticides in drinking water using a lyophilization technique","volume":"2","author":"SN Sinha","year":"2011","journal-title":"Am J Anal Chem"},{"key":"pone.0334312.ref026","article-title":"Biological and phytochemical investigations of crude extracts of Astragalus creticus","volume":"34","author":"MA Ghaffari","year":"2021","journal-title":"Pak J Pharm Sci"},{"issue":"11","key":"pone.0334312.ref027","doi-asserted-by":"crossref","first-page":"3743","DOI":"10.1111\/ejn.15222","article-title":"Haloperidol-induced catalepsy as an animal model for parkinsonism: A systematic review of experimental studies","volume":"53","author":"I Waku","year":"2021","journal-title":"Eur J Neurosci"},{"issue":"5","key":"pone.0334312.ref028","doi-asserted-by":"crossref","first-page":"1566","DOI":"10.1002\/tox.22382","article-title":"Methanolic bark extract of Acacia catechu ameliorates benzo(a)pyrene induced lung toxicity by abrogation of oxidative stress, inflammation, and apoptosis in mice","volume":"32","author":"A Shahid","year":"2017","journal-title":"Environ Toxicol"},{"issue":"4","key":"pone.0334312.ref029","doi-asserted-by":"crossref","first-page":"468","DOI":"10.34172\/jhp.2021.54","article-title":"Neuroprotective effect of methanolic extract of Sargassum wightii on rotenone-induced 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Chen","year":"2010","journal-title":"J Chem Inf Model"},{"key":"pone.0334312.ref033","doi-asserted-by":"crossref","first-page":"618","DOI":"10.1016\/j.sajb.2021.07.013","article-title":"Phytochemical, pharmacological, and In-silico molecular docking studies of Strobilanthes glutinosus Nees: An unexplored source of bioactive compounds","volume":"147","author":"Kashif-ur-Rehman","year":"2022","journal-title":"South African Journal of Botany"},{"key":"pone.0334312.ref034","doi-asserted-by":"crossref","first-page":"105104","DOI":"10.1016\/j.jddst.2023.105104","article-title":"Preparation and characterization of ascorbic acid electrospun micro-material loaded gel for topical applications","volume":"89","author":"MS Arshad","year":"2023","journal-title":"Journal of Drug Delivery Science and Technology"},{"key":"pone.0334312.ref035","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/j.sajb.2023.05.003","article-title":"Phytochemical, biological, and in-silico analysis of Colutea armata Hemsl. & Lace: A possible source of bioactive natural compounds","volume":"158","author":"A Khalid","year":"2023","journal-title":"South African Journal of Botany"},{"issue":"2","key":"pone.0334312.ref036","doi-asserted-by":"crossref","first-page":"410","DOI":"10.1177\/09731296221137394","article-title":"Cytotoxic, in vitro enzyme inhibitory potential and phytochemical profiling of Odontonema strictum","volume":"19","author":"N Nadeem","year":"2023","journal-title":"Pharmacognosy Magazine"},{"issue":"10","key":"pone.0334312.ref037","doi-asserted-by":"crossref","first-page":"969","DOI":"10.1517\/17460441.2012.715631","article-title":"Ligand-receptor interaction platforms and their applications for drug discovery","volume":"7","author":"Y Fang","year":"2012","journal-title":"Expert Opin Drug Discov"},{"key":"pone.0334312.ref038","author":"S Lu","year":"2022"},{"issue":"2","key":"pone.0334312.ref039","doi-asserted-by":"crossref","DOI":"10.1021\/jm030331x","article-title":"Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions","volume":"47","author":"Z Deng","year":"2004","journal-title":"J Med Chem"},{"key":"pone.0334312.ref040","doi-asserted-by":"crossref","first-page":"726","DOI":"10.3389\/fchem.2020.00726","article-title":"Computational Approaches in Preclinical Studies on Drug Discovery and Development","volume":"8","author":"F Wu","year":"2020","journal-title":"Front Chem"},{"key":"pone.0334312.ref041","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"A Daina","year":"2017","journal-title":"Sci Rep"},{"key":"pone.0334312.ref042","doi-asserted-by":"crossref","first-page":"104345","DOI":"10.1016\/j.arabjc.2022.104345","article-title":"Phytochemical, antioxidant, enzyme inhibitory, thrombolytic, antibacterial, antiviral and in silico","volume":"15","author":"AE Sherif","year":"2022","journal-title":"Arab J Chem"},{"issue":"1","key":"pone.0334312.ref043","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1007\/s10822-020-00357-3","article-title":"SAMPL7: Host-guest binding prediction by molecular dynamics and quantum mechanics","volume":"35","author":"Y Eken","year":"2021","journal-title":"J Comput Aided Mol Des"},{"key":"pone.0334312.ref044","author":"B Jawad","year":"2021"},{"key":"pone.0334312.ref045","article-title":"Computational investigation on the efficiency of small molecule inhibitors identified from Indian spices against SARS-CoV-2 Mpro","volume":"13","author":"C Das","year":"2022","journal-title":"Biointerface Res Appl Chem"},{"key":"pone.0334312.ref046","doi-asserted-by":"crossref","unstructured":"Febres-Molina C, Aguilar-Pineda JA, Gamero-Begazo PL, Barazorda-Ccahuana HL, Valencia DE, Vera-L\u00f3pez KJ, et al. Molecular Dynamics Simulations and MM\/PBSA Analysis of Annocatacin B in ND1 Subunit of Human Mitochondrial Respiratory Complex I. 2021.","DOI":"10.20944\/preprints202105.0011.v1"},{"issue":"1","key":"pone.0334312.ref047","doi-asserted-by":"crossref","first-page":"77","DOI":"10.2174\/1871530322666220623122633","article-title":"Antioxidant and Hepatoprotective Activities of Acacia jacquemontii Stem Extract against High-fat and CCl4-induced Liver Injury in Rat\u2019s Model","volume":"23","author":"M Daud","year":"2023","journal-title":"Endocr Metab Immune Disord Drug Targets"},{"issue":"9","key":"pone.0334312.ref048","doi-asserted-by":"crossref","first-page":"835","DOI":"10.1055\/s-2003-43202","article-title":"New Pyrrolizidine Alkaloids and Glycosides from Anchusa strigosa","volume":"69","author":"A Braca","year":"2003","journal-title":"Planta Med"},{"issue":"6","key":"pone.0334312.ref049","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1089\/jmf.2013.0010","article-title":"A combination of Scutellaria baicalensis and Acacia catechu extracts for short-term symptomatic relief of joint discomfort associated with osteoarthritis of the knee","volume":"17","author":"BH Arjmandi","year":"2014","journal-title":"J Med Food"},{"key":"pone.0334312.ref050","doi-asserted-by":"crossref","first-page":"569","DOI":"10.5530\/ijpi.2020.4.99","article-title":"Antiparkinsonian and antioxidant effects of hydroalcoholic extract of Camellia sinensis, Asparagus racemosus, Mucuna pruriens and their combination","volume":"10","author":"MA Giri","year":"2020","journal-title":"International Journal of Pharmaceutical Investigation"},{"key":"pone.0334312.ref051","doi-asserted-by":"crossref","first-page":"393","DOI":"10.1016\/j.jep.2017.01.001","article-title":"Pikuni-Blackfeet traditional medicine: neuroprotective activities of medicinal plants used to treat Parkinson\u2019s disease-related symptoms","volume":"206","author":"A de Rus Jacquet","year":"2017","journal-title":"J Ethnopharmacol"},{"issue":"2","key":"pone.0334312.ref052","first-page":"114","article-title":"Bacopa monnieri in Patients with Parkinson\u2019s Disease: A Pilot Study","volume":"26","author":"AFD Santos","year":"2023","journal-title":"J Med Food"},{"issue":"5","key":"pone.0334312.ref053","first-page":"180","article-title":"Mucuna pruriens as adjunct therapy to levodopa in advanced Parkinson\u2019s disease","volume":"22","author":"F Botello-Villagrana","year":"2021","journal-title":"Rev Mex Neurocienc"},{"issue":"1","key":"pone.0334312.ref054","doi-asserted-by":"crossref","first-page":"14921","DOI":"10.1038\/s41598-018-33354-6","article-title":"Identification of novel acetylcholinesterase inhibitors designed by pharmacophore-based virtual screening, molecular docking and bioassay","volume":"8","author":"C Jang","year":"2018","journal-title":"Sci Rep"},{"issue":"6","key":"pone.0334312.ref055","doi-asserted-by":"crossref","first-page":"430","DOI":"10.1016\/j.apsb.2014.10.002","article-title":"Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular dynamics simulation","volume":"4","author":"J Fang","year":"2014","journal-title":"Acta Pharm Sin B"},{"issue":"1","key":"pone.0334312.ref056","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1186\/1758-2946-1-8","article-title":"Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions","volume":"1","author":"P Ertl","year":"2009","journal-title":"J Cheminform"},{"key":"pone.0334312.ref057","article-title":"Drug absorption","volume-title":"StatPearls","author":"AA Alagga","year":"2022"},{"issue":"1","key":"pone.0334312.ref058","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1021\/ci600343x","article-title":"ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification","volume":"47","author":"T Hou","year":"2007","journal-title":"J Chem Inf Model"},{"issue":"1","key":"pone.0334312.ref059","doi-asserted-by":"crossref","first-page":"38","DOI":"10.2174\/1389450118666170125144557","article-title":"Cytochrome P450 Structure, Function and Clinical Significance: A Review","volume":"19","author":"P Manikandan","year":"2018","journal-title":"Curr Drug Targets"},{"key":"pone.0334312.ref060","article-title":"Drug clearance","volume-title":"StatPearls","author":"GW Horde","year":"2023"},{"issue":"8","key":"pone.0334312.ref061","doi-asserted-by":"crossref","first-page":"1956","DOI":"10.1007\/s11095-008-9645-9","article-title":"Bioavailability and bioequivalence: focus on physiological factors and variability","volume":"25","author":"V Karalis","year":"2008","journal-title":"Pharm Res"},{"issue":"1","key":"pone.0334312.ref062","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1080\/07391102.2016.1268977","article-title":"Atomic insight into designed carbamate-based derivatives as acetylcholine esterase (AChE) inhibitors: a computational study by multiple molecular docking and molecular dynamics simulation","volume":"36","author":"T Mohammadi","year":"2018","journal-title":"J Biomol Struct Dyn"},{"issue":"9","key":"pone.0334312.ref063","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1080\/1062936X.2013.792877","article-title":"Molecular dynamics simulation study and molecular docking descriptors in structure-based QSAR on acetylcholinesterase (AChE) inhibitors","volume":"24","author":"S Gharaghani","year":"2013","journal-title":"SAR QSAR Environ Res"}],"updated-by":[{"DOI":"10.1371\/journal.pone.0346807","type":"correction","label":"Correction","source":"publisher","updated":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T00:00:00Z","timestamp":1775606400000}}],"container-title":["PLOS One"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0334312","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,19]],"date-time":"2026-02-19T18:32:51Z","timestamp":1771525971000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0334312"}},"subtitle":[],"editor":[{"given":"Yusuf Oloruntoyin","family":"Ayipo","sequence":"first","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]}],"short-title":[],"issued":{"date-parts":[[2026,2,19]]},"references-count":63,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2026,2,19]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pone.0334312","relation":{},"ISSN":["1932-6203"],"issn-type":[{"value":"1932-6203","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2,19]]}}}