{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T01:29:15Z","timestamp":1792632555944,"version":"4.5.0"},"reference-count":44,"publisher":"Wiley","issue":"39","license":[{"start":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T00:00:00Z","timestamp":1780012800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T00:00:00Z","timestamp":1780012800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["advanced.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Advanced Science"],"published-print":{"date-parts":[[2026,7]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Carrier\u2010free nanodrugs remain difficult to design, and the molecular basis of their self\u2010assembly is still poorly understood. Here, an integrated workflow combining 2D\/3D molecular screening with SHAP\u2010assisted analysis was used to identify self\u2010assembling pairs from food\u2010derived compounds. Ursolic acid and 18\n                    <jats:italic>\u03b2<\/jats:italic>\n                    \u2010glycyrrhetinic acid were thereby identified and found to self\u2010assemble into stable nanoparticles (UA\u201018\n                    <jats:italic>\u03b2<\/jats:italic>\n                    GA NPs). Compared with the individual components, nanoparticles showed reduced cytotoxicity and enhanced antiparasitic activity under the tested conditions. Spectroscopic characterization together with density functional theory calculations and molecular dynamics simulations supported the intermolecular interactions and structural evolution associated with nanoparticle formation. UA\u201018\n                    <jats:italic>\u03b2<\/jats:italic>\n                    GA NPs exhibited synergistic antiparasitic activity against\n                    <jats:italic>Ichthyophthirius multifiliis<\/jats:italic>\n                    , while also showing reduced combined toxicity relative to the free components. Mechanistically, the nanoparticles were associated with parasite apoptosis involving Erk1\/Akt\u2010related signaling. In infected zebrafish, UA\u201018\n                    <jats:italic>\u03b2<\/jats:italic>\n                    GA NPs reduced oxidative stress and inflammatory responses, accompanied by altered macrophage marker expression and reduced inflammasome\u2010related gene expression. In a murine model of experimental cerebral malaria, the nanoparticles improved therapeutic outcomes, reduced blood\u2010brain barrier leakage, and attenuated inflammatory injury more effectively than the monomer treatments. These findings identify UA\u201018\n                    <jats:italic>\u03b2<\/jats:italic>\n                    GA NPs as a promising natural product\u2010based antiparasitic nanoformulation and support integrated screening as a practical strategy for discovering self\u2010assembling bioactive molecular combinations.\n                  <\/jats:p>","DOI":"10.1002\/advs.202524297","type":"journal-article","created":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T07:45:12Z","timestamp":1780040712000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["A Computational Strategy for Identifying Self\u2010Assembling Food\u2010Derived Molecules for Antiparasitic Nanotherapy"],"prefix":"10.1002","volume":"13","author":[{"given":"Shenye","family":"Qu","sequence":"first","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ting","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Enology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jietao","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiacheng","family":"Qin","sequence":"additional","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Yang","sequence":"additional","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yihang","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pengfei","family":"Li","sequence":"additional","affiliation":[{"name":"Guangxi Academy of Sciences  Nanning China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gaoxue","family":"Wang","sequence":"additional","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1687-1519","authenticated-orcid":false,"given":"Fei","family":"Ling","sequence":"additional","affiliation":[{"name":"College of Animal\u2010Science and Technology Northwest A&amp;F University  Yangling Shaanxi China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,5,29]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pmatsci.2021.100919"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioactmat.2021.06.035"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3CS00705G"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ebiom.2024.105301"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202300548"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41573\u2010022\u201000615\u2010z"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/advs.202403388"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202519567"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202414154"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563\u2010017\u20100007\u2010z"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1903376116"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41565\u2010021\u201000870\u2010y"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202503283"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.4c15736"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtbio.2025.101606"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.5c02492"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1002\/smsc.202400322"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.4c00134"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202410997"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c00520"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c00590"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010025\u201057485\u20103"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12951\u2010025\u201003092\u20109"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.foodchem.2025.144512"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12951\u2010024\u201002804\u2010x"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/adhm.202301826"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12559\u2010023\u201010179\u20108"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cmpb.2021.106584"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11156\u2010023\u201001192\u2010x"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41579\u2010024\u201001099\u2010x"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1002\/adtp.202400453"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.foodchem.2024.141111"},{"key":"e_1_2_10_34_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41573\u2010020\u201000114\u2010z"},{"key":"e_1_2_10_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.4c02736"},{"key":"e_1_2_10_36_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12951\u2010023\u201002165\u2010x"},{"key":"e_1_2_10_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cclet.2025.111325"},{"key":"e_1_2_10_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2025.113718"},{"key":"e_1_2_10_39_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsb.2025.05.024"},{"key":"e_1_2_10_40_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2025.125411"},{"key":"e_1_2_10_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpha.2024.101056"},{"key":"e_1_2_10_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cej.2025.160171"},{"key":"e_1_2_10_43_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.colsurfb.2024.114120"},{"key":"e_1_2_10_44_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2023.06.040"},{"key":"e_1_2_10_45_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.gpb.2022.01.004"}],"container-title":["Advanced Science"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/advanced.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/advs.202524297","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/advanced.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/advs.202524297","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/advanced.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/advs.202524297","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,13]],"date-time":"2026-07-13T07:38:06Z","timestamp":1783928286000},"score":1,"resource":{"primary":{"URL":"https:\/\/advanced.onlinelibrary.wiley.com\/doi\/10.1002\/advs.202524297"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,29]]},"references-count":44,"journal-issue":{"issue":"39","published-print":{"date-parts":[[2026,7]]}},"alternative-id":["10.1002\/advs.202524297"],"URL":"https:\/\/doi.org\/10.1002\/advs.202524297","archive":["Portico"],"relation":{},"ISSN":["2198-3844","2198-3844"],"issn-type":[{"value":"2198-3844","type":"print"},{"value":"2198-3844","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,29]]},"assertion":[{"value":"2025-12-12","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-11","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-05-29","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e24297"}}