{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,24]],"date-time":"2026-10-24T11:19:52Z","timestamp":1792840792563,"version":"4.5.0"},"reference-count":42,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,12,1]],"date-time":"2026-12-01T00:00:00Z","timestamp":1796083200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,8,30]],"date-time":"2026-08-30T00:00:00Z","timestamp":1788048000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100014803","name":"European Food Safety Authority","doi-asserted-by":"publisher","award":["PO\/EFSA\/FEEDCO\/2026\/01"],"award-info":[{"award-number":["PO\/EFSA\/FEEDCO\/2026\/01"]}],"id":[{"id":"10.13039\/100014803","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["clinicalkey.com","clinicalkey.com.au","clinicalkey.es","clinicalkey.fr","clinicalkey.jp","elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Toxicology"],"published-print":{"date-parts":[[2026,12]]},"DOI":"10.1016\/j.tox.2026.154577","type":"journal-article","created":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T05:56:57Z","timestamp":1788155817000},"page":"154577","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["Probing human tubulins\u2013phomopsins interaction: An in silico approach for a mechanism-based hazard prioritisation of the phomopsin family"],"prefix":"10.1016","volume":"527","author":[{"given":"Ilaria","family":"Magnaldi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-0057-7057","authenticated-orcid":false,"given":"Lucy May","family":"Carr","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3666-2631","authenticated-orcid":false,"given":"Lorenzo","family":"Pedroni","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jean-Lou C.M.","family":"Dorne","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1901-3317","authenticated-orcid":false,"given":"Luca","family":"Dellafiora","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.tox.2026.154577_bib1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1-2","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"key":"10.1016\/j.tox.2026.154577_bib2","doi-asserted-by":"crossref","first-page":"2567","DOI":"10.2903\/j.efsa.2012.2567","article-title":"Scientific Opinion on the risks for animal and public health related to the presence of phomopsins in feed and food","volume":"10","author":"Alexander","year":"2012","journal-title":"EFSA J."},{"key":"10.1016\/j.tox.2026.154577_bib3","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1111\/bcp.13126","article-title":"Microtubule destabilising agents: far more than just antimitotic anticancer drugs","volume":"83","author":"Bates","year":"2017","journal-title":"Br. J. Clin. Pharmacol."},{"key":"10.1016\/j.tox.2026.154577_bib4","doi-asserted-by":"crossref","first-page":"3257","DOI":"10.1021\/ct300400x","article-title":"Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone phi, psi and Side-Chain chi(1) and chi(2) Dihedral Angles","volume":"8","author":"Best","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.tox.2026.154577_bib5","doi-asserted-by":"crossref","first-page":"6469","DOI":"10.1021\/acs.jcim.3c01053","article-title":"SwissParam 2023: a modern web-based tool for efficient small molecule parametrization","volume":"63","author":"Bugnon","year":"2023","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.tox.2026.154577_bib6","first-page":"1819","article-title":"Development and validation of an LC-MS\/MS method for the detection of phomopsin A in lupin and lupin-containing retail food samples from the Netherlands","volume":"30","author":"de Nijs","year":"2013","journal-title":"Food Addit. Contam. Part. a-Chem. Anal. Control. Expo. and Risk Assess."},{"key":"10.1016\/j.tox.2026.154577_bib7","doi-asserted-by":"crossref","DOI":"10.1016\/j.jbc.2021.101138","article-title":"Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action","volume":"297","author":"Eren","year":"2021","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.tox.2026.154577_bib8","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1093\/toxsci\/kfaf019","article-title":"Integration of new approach methods for the assessment of data-poor chemicals","volume":"205","author":"Friedman","year":"2025","journal-title":"Toxicol. Sci."},{"key":"10.1016\/j.tox.2026.154577_bib9","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert. Opin. Drug. Discov."},{"key":"10.1016\/j.tox.2026.154577_bib10","doi-asserted-by":"crossref","first-page":"69","DOI":"10.1021\/ci100275a","article-title":"Assessing the performance of the MM\/PBSA and MM\/GBSA Methods. 1. the accuracy of binding free energy calculations based on molecular dynamics simulations","volume":"51","author":"Hou","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.tox.2026.154577_bib11","doi-asserted-by":"crossref","first-page":"2714","DOI":"10.1021\/acs.jcim.9b00095","article-title":"Rescoring virtual screening results with the mm-pbsa methods: beware of internal dielectric constants","volume":"59","author":"Hu","year":"2019","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.tox.2026.154577_bib12","doi-asserted-by":"crossref","DOI":"10.3390\/ph19010003","article-title":"Elucidation of a Novel Dual Binding Site on Tubulin: Theoretical Insights and Prospective Hybrid Inhibitors","volume":"19","author":"Khylyuk","year":"2025","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.tox.2026.154577_bib13","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1007\/s12550-021-00446-8","article-title":"Growth and toxin production of phomopsin A and ochratoxin A forming fungi under different storage conditions in a pea (Pisum sativum) model system","volume":"38","author":"Kunz","year":"2022","journal-title":"Mycotoxin Res."},{"key":"10.1016\/j.tox.2026.154577_bib14","doi-asserted-by":"crossref","DOI":"10.1016\/j.tox.2025.154211","article-title":"Next generation risk assessment and new approach methodologies for safe and sustainable by design chemicals and materials: perspectives and challenges for occupational health","volume":"517","author":"Leso","year":"2025","journal-title":"Toxicology"},{"key":"10.1016\/j.tox.2026.154577_bib15","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1016\/0006-2952(92)90281-M","article-title":"Interaction of phomopsin A with porcine brain tubulin. Inhibition of tubulin polymerization and binding at a rhizoxin binding site","volume":"43","author":"Li","year":"1992","journal-title":"Biochem. Pharmacol."},{"key":"10.1016\/j.tox.2026.154577_bib16","doi-asserted-by":"crossref","first-page":"W521","DOI":"10.1093\/nar\/gkae241","article-title":"The EMBL-EBI Job Dispatcher sequence analysis tools framework in 2024","volume":"52","author":"Madeira","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.tox.2026.154577_bib17","doi-asserted-by":"crossref","DOI":"10.3390\/toxins12110707","article-title":"Plant and fungal hepatotoxicities of cattle in australia, with a focus on minimally understood toxins","volume":"12","author":"Manthorpe","year":"2020","journal-title":"Toxins"},{"key":"10.1016\/j.tox.2026.154577_bib18","first-page":"118","article-title":"Gatorbulin-1, a distinct cyclodepsipeptide chemotype, targets a seventh tubulin pharmacological site","author":"Matthew","year":"2021","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.tox.2026.154577_bib19","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA.py: An efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.tox.2026.154577_bib20","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1016\/j.ejmech.2019.03.025","article-title":"Anti-tubulin agents of natural origin: Targeting taxol, vinca, and colchicine binding domains","volume":"171","author":"Naaz","year":"2019","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.tox.2026.154577_bib21","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1021\/jm801064y","article-title":"Synthesis and biological evaluation of vinca alkaloids and phomopsin hybrids","volume":"52","author":"Ngo","year":"2009","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.tox.2026.154577_bib22","doi-asserted-by":"crossref","DOI":"10.1016\/j.tox.2025.154056","article-title":"Environmental mycotoxins: a potential etiological factor for neurodegenerative diseases?","volume":"511","author":"Nie","year":"2025","journal-title":"Toxicology"},{"key":"10.1016\/j.tox.2026.154577_bib23","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","article-title":"Open babel: an open chemical toolbox","volume":"3","author":"O'Boyle","year":"2011","journal-title":"J. Chemin.-."},{"key":"10.1016\/j.tox.2026.154577_bib24","article-title":"Computational perspectives on amoxicillin and staphylococcus aureus in mirror life","volume":"9","author":"Pedroni","year":"2025","journal-title":"Glob. Chall."},{"key":"10.1016\/j.tox.2026.154577_bib25","doi-asserted-by":"crossref","DOI":"10.1016\/j.tox.2025.154302","article-title":"Silico molecular insights into CYP3A-mediated monensin detoxification across species","volume":"519","author":"Pedroni","year":"2026","journal-title":"Toxicology"},{"key":"10.1016\/j.tox.2026.154577_bib26","doi-asserted-by":"crossref","DOI":"10.3390\/ijms26157327","article-title":"Modeling the anti-adhesive role of punicalagin against listeria monocytogenes from the analysis of the interaction between internalin A and E-Cadherin","volume":"26","author":"Pedroni","year":"2025","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.tox.2026.154577_bib27","doi-asserted-by":"crossref","DOI":"10.3390\/toxins15020094","article-title":"A computational inter-species study on safrole phase i metabolism-dependent bioactivation: a mechanistic insight into the study of possible differences among species","volume":"15","author":"Pedroni","year":"2023","journal-title":"Toxins"},{"key":"10.1016\/j.tox.2026.154577_bib28","doi-asserted-by":"crossref","DOI":"10.1016\/j.foodres.2025.117532","article-title":"Delving into the possible role of Ochratoxin A in Parkinson's disease: a computational study spotlighting the potential mechanisms of action","volume":"221","author":"Pedroni","year":"2025","journal-title":"Food Res. Int."},{"key":"10.1016\/j.tox.2026.154577_bib29","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF chimera - A visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.tox.2026.154577_bib30","series-title":"Mycotoxins: Mycotoxins \u2013 General. Encyclopedia of Food Safety","first-page":"283","author":"Pitt","year":"2014"},{"key":"10.1016\/j.tox.2026.154577_bib31","doi-asserted-by":"crossref","first-page":"353","DOI":"10.1016\/j.chroma.2005.11.079","article-title":"Quinolizidine alkaloids and phomopsins in lupin seeds and lupin containing food","volume":"1112","author":"Reinhard","year":"2006","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/j.tox.2026.154577_bib32","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","article-title":"Comparative protein modeling by satisfaction of spatial restraints","volume":"234","author":"Sali","year":"1993","journal-title":"J. Mol. Biol."},{"key":"10.1016\/j.tox.2026.154577_bib33","doi-asserted-by":"crossref","DOI":"10.1016\/j.envint.2023.108082","article-title":"New approach methodologies in human regulatory toxicology-Not if, but how and when!","volume":"178","author":"Schmeisser","year":"2023","journal-title":"Environ. Int."},{"key":"10.1016\/j.tox.2026.154577_bib34","doi-asserted-by":"crossref","DOI":"10.1016\/j.fct.2025.115812","article-title":"Probabilistic exposure assessment and risk characterization of quinolizidine alkaloids and phomopsin A in the Belgian population","volume":"207","author":"Schryvers","year":"2026","journal-title":"Food Chem. Toxicol."},{"key":"10.1016\/j.tox.2026.154577_bib35","doi-asserted-by":"crossref","DOI":"10.1126\/science.1260419","article-title":"Tissue-based map of the human proteome","volume":"347","author":"Uhlen","year":"2015","journal-title":"Science"},{"key":"10.1016\/j.tox.2026.154577_bib36","first-page":"197","article-title":"Experimental phomopsis leptostromiformis mycotoxicosis of pigs","volume":"46","author":"van Rensburg","year":"1975","journal-title":"J. S Afr. Vet. Assoc."},{"key":"10.1016\/j.tox.2026.154577_bib37","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1080\/15287398509530715","article-title":"Influence of phomopsin and ivalin on steroid-hormone binding and growth OF MCF-7 human-breast cancer-cells","volume":"16","author":"Vanaswegen","year":"1985","journal-title":"J. Toxicol. Environ. Health"},{"key":"10.1016\/j.tox.2026.154577_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.foodres.2026.119262","article-title":"An in silico study of binding of new lutein esters to nuclear endocrine receptors","volume":"236","author":"Vracko","year":"2026","journal-title":"Food Res. Int."},{"key":"10.1016\/j.tox.2026.154577_bib39","doi-asserted-by":"crossref","DOI":"10.1016\/j.crfs.2025.101277","article-title":"Effect of acyl donors on EGCG esterification reaction catalyzed by Lipase \"Amano\" 30SD based on molecular dynamics analysis","volume":"12","author":"Wang","year":"2026","journal-title":"Curr. Res. Food Sci."},{"key":"10.1016\/j.tox.2026.154577_bib40","doi-asserted-by":"crossref","DOI":"10.1016\/j.crfs.2025.101048","article-title":"Analysis of epitopes and structural responses in egg allergen Gal d 1 using bioinformatic tools and molecular dynamics simulation","volume":"10","author":"Wang","year":"2025","journal-title":"Curr. Res. Food Sci."},{"key":"10.1016\/j.tox.2026.154577_bib41","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1002\/1873-3468.14003","article-title":"The high-resolution X-ray structure of vinca-domain inhibitors of microtubules provides a rational approach for drug design","volume":"595","author":"Wu","year":"2021","journal-title":"Febs Lett."},{"key":"10.1016\/j.tox.2026.154577_bib42","doi-asserted-by":"crossref","first-page":"2359","DOI":"10.1002\/jcc.21816","article-title":"SwissParam: a fast force field generation tool for small organic molecules","volume":"32","author":"Zoete","year":"2011","journal-title":"J. Comput. Chem."}],"container-title":["Toxicology"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0300483X26001848?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0300483X26001848?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T11:29:41Z","timestamp":1790681381000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0300483X26001848"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,12]]},"references-count":42,"alternative-id":["S0300483X26001848"],"URL":"https:\/\/doi.org\/10.1016\/j.tox.2026.154577","relation":{},"ISSN":["0300-483X"],"issn-type":[{"value":"0300-483X","type":"print"}],"subject":[],"published":{"date-parts":[[2026,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Probing human tubulins\u2013phomopsins interaction: An in silico approach for a mechanism-based hazard prioritisation of the phomopsin family","name":"articletitle","label":"Article Title"},{"value":"Toxicology","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.tox.2026.154577","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 The Author(s). Published by Elsevier B.V.","name":"copyright","label":"Copyright"}],"article-number":"154577"}}