{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,12]],"date-time":"2026-11-12T19:33:42Z","timestamp":1794512022013,"version":"4.9.1"},"reference-count":75,"publisher":"Elsevier BV","issue":"2","license":[{"start":{"date-parts":[[2024,2,1]],"date-time":"2024-02-01T00:00:00Z","timestamp":1706745600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,2,1]],"date-time":"2024-02-01T00:00:00Z","timestamp":1706745600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,1,16]],"date-time":"2024-01-16T00:00:00Z","timestamp":1705363200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000265","name":"Medical Research Council","doi-asserted-by":"publisher","award":["MR\/N013751\/1"],"award-info":[{"award-number":["MR\/N013751\/1"]}],"id":[{"id":"10.13039\/501100000265","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000770","name":"University of Manchester","doi-asserted-by":"publisher","award":["MR\/T016515\/1"],"award-info":[{"award-number":["MR\/T016515\/1"]}],"id":[{"id":"10.13039\/501100000770","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000770","name":"University of Manchester","doi-asserted-by":"publisher","award":["MR\/T03291X\/1"],"award-info":[{"award-number":["MR\/T03291X\/1"]}],"id":[{"id":"10.13039\/501100000770","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["cell.com","elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["iScience"],"published-print":{"date-parts":[[2024,2]]},"DOI":"10.1016\/j.isci.2024.108968","type":"journal-article","created":{"date-parts":[[2024,1,21]],"date-time":"2024-01-21T04:42:03Z","timestamp":1705812123000},"page":"108968","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":18,"title":["Brazilin is a natural product inhibitor of the NLRP3 inflammasome"],"prefix":"10.1016","volume":"27","author":[{"given":"Emily","family":"McMahon","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sherihan","family":"El-Sayed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jack","family":"Green","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Christopher","family":"Hoyle","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lorna","family":"FitzPatrick","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emma V.","family":"Jones","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eve","family":"Corrie","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rebecca L.","family":"Kelly","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mairi","family":"Challinor","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sally","family":"Freeman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Richard A.","family":"Bryce","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Catherine B.","family":"Lawrence","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David","family":"Brough","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paul R.","family":"Kasher","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.isci.2024.108968_bib1","doi-asserted-by":"crossref","first-page":"2288","DOI":"10.1016\/j.cell.2023.04.025","article-title":"A 360\u00b0 view of the inflammasome: Mechanisms of activation, cell death, and diseases","volume":"186","author":"Barnett","year":"2023","journal-title":"Cell"},{"key":"10.1016\/j.isci.2024.108968_bib2","doi-asserted-by":"crossref","first-page":"937","DOI":"10.1002\/JLB.3MR0720-513R","article-title":"NLRP3 inflammasome priming: A riddle wrapped in a mystery inside an enigma","volume":"108","author":"McKee","year":"2020","journal-title":"J.\u00a0Leukoc. Biol."},{"key":"10.1016\/j.isci.2024.108968_bib3","doi-asserted-by":"crossref","first-page":"787","DOI":"10.4049\/jimmunol.0901363","article-title":"Cutting edge: NF-kappaB activating pattern recognition and cytokine receptors license NLRP3 inflammasome activation by regulating NLRP3 expression","volume":"183","author":"Bauernfeind","year":"2009","journal-title":"J.\u00a0Immunol."},{"key":"10.1016\/j.isci.2024.108968_bib4","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1038\/ni.1631","article-title":"Silica crystals and aluminum salts activate the NALP3 inflammasome through phagosomal destabilization","volume":"9","author":"Hornung","year":"2008","journal-title":"Nat. Immunol."},{"key":"10.1016\/j.isci.2024.108968_bib5","doi-asserted-by":"crossref","first-page":"346","DOI":"10.1038\/s41419-019-1579-0","article-title":"RNA viruses promote activation of the NLRP3 inflammasome through cytopathogenic effect-induced potassium efflux","volume":"10","author":"Da Costa","year":"2019","journal-title":"Cell Death Dis."},{"key":"10.1016\/j.isci.2024.108968_bib6","doi-asserted-by":"crossref","first-page":"4260","DOI":"10.1038\/s41467-018-06607-1","article-title":"The fungal peptide toxin Candidalysin activates the NLRP3 inflammasome and causes cytolysis in mononuclear phagocytes","volume":"9","author":"Kasper","year":"2018","journal-title":"Nat. Commun."},{"key":"10.1016\/j.isci.2024.108968_bib7","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1038\/s41564-018-0318-0","article-title":"A multicomponent toxin from Bacillus cereus incites inflammation and shapes host outcome via the NLRP3 inflammasome","volume":"4","author":"Mathur","year":"2019","journal-title":"Nat. Microbiol."},{"key":"10.1016\/j.isci.2024.108968_bib8","doi-asserted-by":"crossref","first-page":"1141","DOI":"10.1038\/s41423-021-00670-3","article-title":"An update on the regulatory mechanisms of NLRP3 inflammasome activation","volume":"18","author":"Paik","year":"2021","journal-title":"Cell. Mol. Immunol."},{"key":"10.1016\/j.isci.2024.108968_bib9","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1038\/s41577-019-0165-0","article-title":"The NLRP3 inflammasome: molecular activation and regulation to therapeutics","volume":"19","author":"Swanson","year":"2019","journal-title":"Nat. Rev. Immunol."},{"key":"10.1016\/j.isci.2024.108968_bib10","doi-asserted-by":"crossref","first-page":"eabm7134","DOI":"10.1126\/scisignal.abm7134","article-title":"Disruptions in endocytic traffic contribute to the activation of the NLRP3 inflammasome","volume":"16","author":"Lee","year":"2023","journal-title":"Sci. Signal."},{"key":"10.1016\/j.isci.2024.108968_bib11","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1038\/nature18590","article-title":"Pore-forming activity and structural autoinhibition of the gasdermin family","volume":"535","author":"Ding","year":"2016","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib12","doi-asserted-by":"crossref","first-page":"1285","DOI":"10.1038\/cr.2015.139","article-title":"Gasdermin D is an executor of pyroptosis and required for interleukin-1\u03b2 secretion","volume":"25","author":"He","year":"2015","journal-title":"Cell Res."},{"key":"10.1016\/j.isci.2024.108968_bib13","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1038\/s41586-021-03218-7","article-title":"NINJ1 mediates plasma membrane rupture during lytic cell death","volume":"591","author":"Kayagaki","year":"2021","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib14","doi-asserted-by":"crossref","DOI":"10.7554\/eLife.78609","article-title":"Glycine inhibits NINJ1 membrane clustering to suppress plasma membrane rupture in cell death","volume":"11","author":"Borges","year":"2022","journal-title":"Elife"},{"key":"10.1016\/j.isci.2024.108968_bib15","doi-asserted-by":"crossref","first-page":"1065","DOI":"10.1038\/s41586-023-05991-z","article-title":"Structural basis of NINJ1-mediated plasma membrane rupture in cell death","volume":"618","author":"Degen","year":"2023","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib16","doi-asserted-by":"crossref","first-page":"1072","DOI":"10.1038\/s41586-023-06191-5","article-title":"Inhibiting membrane rupture with NINJ1 antibodies limits tissue injury","volume":"618","author":"Kayagaki","year":"2023","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib17","doi-asserted-by":"crossref","first-page":"3328","DOI":"10.3390\/ijms20133328","article-title":"The NLRP3 Inflammasome: An Overview of Mechanisms of Activation and Regulation","volume":"20","author":"Kelley","year":"2019","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.isci.2024.108968_bib18","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejphar.2022.175091","article-title":"Therapeutic potential of MCC950, a specific inhibitor of NLRP3 inflammasome","volume":"928","author":"Li","year":"2022","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.isci.2024.108968_bib19","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2021.707696","article-title":"Targeting NLRP3 Inflammasome in Translational Treatment of Nervous System Diseases: An Update","volume":"12","author":"Yu","year":"2021","journal-title":"Front. Pharmacol."},{"key":"10.1016\/j.isci.2024.108968_bib20","doi-asserted-by":"crossref","first-page":"248","DOI":"10.1038\/nm.3806","article-title":"A small-molecule inhibitor of the NLRP3 inflammasome for the treatment of inflammatory diseases","volume":"21","author":"Coll","year":"2015","journal-title":"Nat. Med."},{"key":"10.1016\/j.isci.2024.108968_bib21","doi-asserted-by":"crossref","first-page":"556","DOI":"10.1038\/s41589-019-0277-7","article-title":"MCC950 directly targets the NLRP3 ATP-hydrolysis motif for inflammasome inhibition","volume":"15","author":"Coll","year":"2019","journal-title":"Nat. Chem. Biol."},{"key":"10.1016\/j.isci.2024.108968_bib22","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmb.2021.167309","article-title":"Crystal Structure of NLRP3 NACHT Domain With an Inhibitor Defines Mechanism of Inflammasome Inhibition","volume":"433","author":"Dekker","year":"2021","journal-title":"J.\u00a0Mol. Biol."},{"key":"10.1016\/j.isci.2024.108968_bib23","doi-asserted-by":"crossref","first-page":"184","DOI":"10.1038\/s41586-022-04467-w","article-title":"Structure of the NLRP3 decamer bound to the cytokine release inhibitor CRID3","volume":"604","author":"Hochheiser","year":"2022","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib24","doi-asserted-by":"crossref","DOI":"10.1073\/pnas.2121353119","article-title":"Structural basis for the oligomerization-mediated regulation of NLRP3 inflammasome activation","volume":"119","author":"Ohto","year":"2022","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.isci.2024.108968_bib25","article-title":"The mechanism of NLRP3 inflammasome activation and its pharmacological inhibitors","volume":"13","author":"Zhan","year":"2022","journal-title":"Front. Immunol."},{"key":"10.1016\/j.isci.2024.108968_bib26","doi-asserted-by":"crossref","first-page":"6247","DOI":"10.3390\/molecules28176247","article-title":"A Comprehensive Review on Bioactive Compounds Found in Caesalpinia sappan","volume":"28","author":"Vij","year":"2023","journal-title":"Molecules"},{"key":"10.1016\/j.isci.2024.108968_bib27","doi-asserted-by":"crossref","DOI":"10.1016\/j.phrs.2021.106023","article-title":"Brazilin: Biological activities and therapeutic potential in chronic degenerative diseases and cancer","volume":"175","author":"Nava-Tapia","year":"2022","journal-title":"Pharmacol. Res."},{"key":"10.1016\/j.isci.2024.108968_bib28","doi-asserted-by":"crossref","DOI":"10.1016\/j.foodchem.2022.133898","article-title":"Brazilein as an alternative pigment: Isolation, characterization, stability enhancement and food applications","volume":"398","author":"Ngamwonglumlert","year":"2023","journal-title":"Food Chem."},{"key":"10.1016\/j.isci.2024.108968_bib29","doi-asserted-by":"crossref","first-page":"7992","DOI":"10.1038\/srep07992","article-title":"Brazilin inhibits amyloid beta-protein fibrillogenesis, remodels amyloid fibrils and reduces amyloid cytotoxicity","volume":"5","author":"Du","year":"2015","journal-title":"Sci. Rep."},{"issue":"Suppl 2","key":"10.1016\/j.isci.2024.108968_bib30","first-page":"S289","article-title":"Antiproliferative activity of Haematoxylum brasiletto H. Karst","volume":"13","author":"Bello-Mart\u00ednez","year":"2017","journal-title":"Pharmacogn. Mag."},{"key":"10.1016\/j.isci.2024.108968_bib31","doi-asserted-by":"crossref","first-page":"237","DOI":"10.1016\/j.ejphar.2005.03.011","article-title":"Suppression of lipopolysaccharide-induced expression of inducible nitric oxide synthase by brazilin in RAW 264.7 macrophage cells","volume":"513","author":"Bae","year":"2005","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.isci.2024.108968_bib32","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1016\/j.jep.2008.09.030","article-title":"Heme oxygenase-1 mediates the inhibitory actions of brazilin in RAW264.7 macrophages stimulated with lipopolysaccharide","volume":"121","author":"Hu","year":"2009","journal-title":"J.\u00a0Ethnopharmacol."},{"key":"10.1016\/j.isci.2024.108968_bib33","doi-asserted-by":"crossref","first-page":"1671","DOI":"10.1039\/C5FO01256B","article-title":"Compounds from Caesalpinia sappan with anti-inflammatory properties in macrophages and chondrocytes","volume":"7","author":"Mueller","year":"2016","journal-title":"Food Funct."},{"key":"10.1016\/j.isci.2024.108968_bib34","doi-asserted-by":"crossref","first-page":"210","DOI":"10.3892\/ijmm.2016.2616","article-title":"Brazilin exerts protective effects against renal ischemia-reperfusion injury by inhibiting the NF-kappaB signaling pathway","volume":"38","author":"Jia","year":"2016","journal-title":"Int. J. Mol. Med."},{"key":"10.1016\/j.isci.2024.108968_bib35","doi-asserted-by":"crossref","first-page":"1365","DOI":"10.1007\/s10753-017-0579-4","article-title":"Brazilin Ameliorates Diabetic Nephropathy and Inflammation in db\/db Mice","volume":"40","author":"Li","year":"2017","journal-title":"Inflammation"},{"key":"10.1016\/j.isci.2024.108968_bib36","doi-asserted-by":"crossref","first-page":"6299","DOI":"10.1016\/j.cell.2021.11.011","article-title":"NLRP3 cages revealed by full-length mouse NLRP3 structure control pathway activation","volume":"184","author":"Andreeva","year":"2021","journal-title":"Cell"},{"key":"10.1016\/j.isci.2024.108968_bib37","doi-asserted-by":"crossref","first-page":"761","DOI":"10.1016\/j.immuni.2016.08.010","article-title":"K\u00a0+ Efflux-Independent NLRP3 Inflammasome Activation by Small Molecules Targeting Mitochondria","volume":"45","author":"Gro\u00df","year":"2016","journal-title":"Immunity"},{"key":"10.1016\/j.isci.2024.108968_bib38","doi-asserted-by":"crossref","DOI":"10.1038\/ncomms11624","article-title":"Nrf2 suppresses macrophage inflammatory response by blocking proinflammatory cytokine transcription","volume":"7","author":"Kobayashi","year":"2016","journal-title":"Nat. Commun."},{"key":"10.1016\/j.isci.2024.108968_bib39","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1038\/nature25986","article-title":"Itaconate is an anti-inflammatory metabolite that activates Nrf2 via alkylation of KEAP1","volume":"556","author":"Mills","year":"2018","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib40","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1038\/s41586-018-0052-z","article-title":"Electrophilic properties of itaconate and derivatives regulate the IkappaBzeta-ATF3 inflammatory axis","volume":"556","author":"Bambouskova","year":"2018","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib41","doi-asserted-by":"crossref","first-page":"460","DOI":"10.1111\/imm.13454","article-title":"Itaconate and fumarate derivatives inhibit priming and activation of the canonical NLRP3 inflammasome in macrophages","volume":"165","author":"Hoyle","year":"2022","journal-title":"Immunology"},{"key":"10.1016\/j.isci.2024.108968_bib42","doi-asserted-by":"crossref","first-page":"1727","DOI":"10.1016\/j.stemcr.2017.05.017","article-title":"A Highly Efficient Human Pluripotent Stem Cell Microglia Model Displays a Neuronal-Co-culture-Specific Expression Profile and Inflammatory Response","volume":"8","author":"Haenseler","year":"2017","journal-title":"Stem Cell Rep."},{"key":"10.1016\/j.isci.2024.108968_bib43","article-title":"Efficient, Long Term Production of Monocyte-Derived Macrophages from Human Pluripotent Stem Cells under Partly-Defined and Fully-Defined Conditions","volume":"8","author":"van Wilgenburg","year":"2013","journal-title":"PLoS One"},{"key":"10.1016\/j.isci.2024.108968_bib44","doi-asserted-by":"crossref","first-page":"1252","DOI":"10.1038\/s41401-022-01040-z","article-title":"Tabersonine, a natural NLRP3 inhibitor, suppresses inflammasome activation in macrophages and attenuate NLRP3-driven diseases in mice","volume":"44","author":"Xu","year":"2023","journal-title":"Acta Pharmacol. Sin."},{"key":"10.1016\/j.isci.2024.108968_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.phrs.2020.105388","article-title":"Regulation of the NLRP3 inflammasome with natural products against chemical-induced liver injury","volume":"164","author":"Zou","year":"2021","journal-title":"Pharmacol. Res."},{"key":"10.1016\/j.isci.2024.108968_bib46","doi-asserted-by":"crossref","DOI":"10.3390\/molecules27196213","article-title":"A Selective Review and Virtual Screening Analysis of Natural Product Inhibitors of the NLRP3 Inflammasome","volume":"27","author":"El-Sayed","year":"2022","journal-title":"Molecules"},{"key":"10.1016\/j.isci.2024.108968_bib47","doi-asserted-by":"crossref","first-page":"312","DOI":"10.21037\/atm-20-4414","article-title":"Brazilin prevents against myocardial ischemia-reperfusion injury through the modulation of Nrf2 via the PKC signaling pathway","volume":"9","author":"Qi","year":"2021","journal-title":"Ann. Transl. Med."},{"key":"10.1016\/j.isci.2024.108968_bib48","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1002\/biof.5520300302","article-title":"Brazilin and the extract from Caesalpinia sappan. protect oxidative injury through the expression of heme oxygenase-1","volume":"30","author":"Choi","year":"2007","journal-title":"Biofactors"},{"key":"10.1016\/j.isci.2024.108968_bib49","doi-asserted-by":"crossref","first-page":"3221","DOI":"10.1007\/s00018-016-2223-0","article-title":"Role of Nrf2\/HO-1 system in development, oxidative stress response and diseases: an evolutionarily conserved mechanism","volume":"73","author":"Loboda","year":"2016","journal-title":"Cell. Mol. Life Sci."},{"key":"10.1016\/j.isci.2024.108968_bib50","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1038\/s41577-022-00792-3","article-title":"Death by TNF: a road to inflammation","volume":"23","author":"Van Loo","year":"2023","journal-title":"Nat. Rev. Immunol."},{"key":"10.1016\/j.isci.2024.108968_bib51","article-title":"Interrogating direct NLRP3 engagement and functional inflammasome inhibition using cellular assays","author":"Teske","year":"2023","journal-title":"Cell Chem. Biol."},{"key":"10.1016\/j.isci.2024.108968_bib61","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","article-title":"The Amber biomolecular simulation programs","volume":"26","author":"Case","year":"2005","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.isci.2024.108968_bib52","doi-asserted-by":"crossref","first-page":"3189","DOI":"10.1111\/bph.12955","article-title":"Implementing guidelines on reporting research using animals: new requirements for publication in BJP","volume":"172","author":"McGrath","year":"2015","journal-title":"Br. J. Pharmacol."},{"key":"10.1016\/j.isci.2024.108968_bib73","doi-asserted-by":"crossref","first-page":"572","DOI":"10.1021\/ci100031x","article-title":"Conformer generation with OMEGA: algorithm and validation using high quality structures from the protein databank and the Cambridge structural database","volume":"50","author":"Hawkins","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.isci.2024.108968_bib74","doi-asserted-by":"crossref","first-page":"578","DOI":"10.1021\/ci100436p","article-title":"FRED Pose prediction and virtual screening accuracy","volume":"51","author":"McGann","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.isci.2024.108968_bib75","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1007\/s10822-012-9584-8","article-title":"FRED and HYBRID docking performance on standardized datasets","volume":"26","author":"McGann","year":"2012","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.isci.2024.108968_bib76","doi-asserted-by":"crossref","first-page":"1771","DOI":"10.1021\/acs.jcim.5b00142","article-title":"POSIT: flexible shape-guided docking for pose prediction","volume":"55","author":"Kelley","year":"2015","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.isci.2024.108968_bib54","series-title":"Molecular Operating Environment (MOE)","year":"2016"},{"key":"10.1016\/j.isci.2024.108968_bib55","doi-asserted-by":"crossref","DOI":"10.1002\/pro.4420","article-title":"Probing the effect of NEK7 and cofactor interactions on dynamics of NLRP3 monomer using molecular simulation","volume":"31","author":"El-Sayed","year":"2022","journal-title":"Protein Sci."},{"key":"10.1016\/j.isci.2024.108968_bib56","doi-asserted-by":"crossref","first-page":"1104","DOI":"10.1039\/C3MB70600A","article-title":"A conformational analysis of mouse Nalp3 domain structures by molecular dynamics simulations, and binding site analysis","volume":"10","author":"Sahoo","year":"2014","journal-title":"Mol. Biosyst."},{"key":"10.1016\/j.isci.2024.108968_bib57","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0209420","article-title":"Deciphering the ATP-binding mechanism(s) in NLRP-NACHT 3D models using structural bioinformatics approaches","volume":"13","author":"Maharana","year":"2018","journal-title":"PLoS One"},{"key":"10.1016\/j.isci.2024.108968_bib58","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1038\/s41586-022-05570-8","article-title":"Cryo-EM structures of the active NLRP3 inflammasome disk","volume":"613","author":"Xiao","year":"2023","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib59","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1038\/s41586-019-1295-z","article-title":"Structural mechanism for NEK7-licensed activation of NLRP3 inflammasome","volume":"570","author":"Sharif","year":"2019","journal-title":"Nature"},{"key":"10.1016\/j.isci.2024.108968_bib60","doi-asserted-by":"crossref","first-page":"4783","DOI":"10.1021\/acs.jmedchem.1c01936","article-title":"SAR of Novel 3-Arylisoquinolinones: meta-Substitution on the Aryl Ring Dramatically Enhances Antiproliferative Activity through Binding to Microtubules","volume":"65","author":"Elhemely","year":"2022","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.isci.2024.108968_bib62","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.isci.2024.108968_bib63","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J.\u00a0Chem. Theor. Comput."},{"key":"10.1016\/j.isci.2024.108968_bib64","doi-asserted-by":"crossref","first-page":"1016","DOI":"10.1002\/jcc.10262","article-title":"Development of polyphosphate parameters for use with the AMBER force field","volume":"24","author":"Meagher","year":"2003","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.isci.2024.108968_bib65","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.isci.2024.108968_bib66","author":"Swails"},{"key":"10.1016\/j.isci.2024.108968_bib67","doi-asserted-by":"crossref","first-page":"1864","DOI":"10.1021\/ct5010406","article-title":"Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning","volume":"11","author":"Hopkins","year":"2015","journal-title":"J.\u00a0Chem. Theor. Comput."},{"key":"10.1016\/j.isci.2024.108968_bib68","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1021\/ct049941i","article-title":"An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM\/MM Calculations","volume":"1","author":"Nam","year":"2005","journal-title":"J.\u00a0Chem. Theor. Comput."},{"key":"10.1016\/j.isci.2024.108968_bib69","article-title":"Langevin thermostat for rigid body dynamics","volume":"130","author":"Davidchack","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.isci.2024.108968_bib70","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1016\/j.cplett.2003.12.039","article-title":"Molecular dynamics simulations of water and biomolecules with a Monte Carlo constant pressure algorithm","volume":"384","author":"\u00c5qvist","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"10.1016\/j.isci.2024.108968_bib71","doi-asserted-by":"crossref","first-page":"9401","DOI":"10.1021\/ja981844+","article-title":"Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate\u2212 DNA helices","volume":"120","author":"Srinivasan","year":"1998","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.isci.2024.108968_bib72","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.\u00a0Chem. Theor. Comput."}],"container-title":["iScience"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2589004224001895?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S2589004224001895?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,2,15]],"date-time":"2025-02-15T23:33:21Z","timestamp":1739662401000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S2589004224001895"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,2]]},"references-count":75,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2024,2]]}},"alternative-id":["S2589004224001895"],"URL":"https:\/\/doi.org\/10.1016\/j.isci.2024.108968","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2023.10.30.564348","asserted-by":"object"}]},"ISSN":["2589-0042"],"issn-type":[{"value":"2589-0042","type":"print"}],"subject":[],"published":{"date-parts":[[2024,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Brazilin is a natural product inhibitor of the NLRP3 inflammasome","name":"articletitle","label":"Article Title"},{"value":"iScience","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.isci.2024.108968","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 The Authors.","name":"copyright","label":"Copyright"}],"article-number":"108968"}}