{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T07:54:59Z","timestamp":1790841299473,"version":"4.1.0"},"reference-count":47,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T00:00:00Z","timestamp":1790726400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T00:00:00Z","timestamp":1790726400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2026,10]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>To predict the polypharmacological mechanism of Yueju pill (YJP) against Hashimoto's thyroiditis (HT), this study integrated network pharmacology and molecular docking to develop a computationally derived \u201cdual\u2010axis core\u201d hypothesis involving the TNF\u2013NF\u2010\u03baB inflammatory axis and the PI3K\u2013Akt survival\/apoptosis axis. Candidate active compounds and putative targets were identified, followed by PPI network construction and GO and KEGG enrichment analyses. Representative compounds were further evaluated by molecular docking, with redocking and reference\u2013ligand comparisons used to assess docking reliability. A total of 167 common drug\u2013disease targets were identified, from which 13 hub targets were screened. Enrichment analysis highlighted the TNF, PI3K\u2013Akt, IL\u201017, Th17 cell differentiation, and apoptosis\u2010related pathways. Quercetin, luteolin, kaempferol, and wogonin showed predicted interactions with multiple inflammation\u2010 and apoptosis\u2010related targets. Redocking reproduced crystallographic binding modes for CASP3, IKBKB, MAPK1, and AKT1 with RMSD values below 2.0 \u00c5. Overall, the integrated computational analyses support a testable \u201cdual\u2010axis core\u201d hypothesis in which YJP may coordinately modulate inflammatory and survival\/apoptosis\u2010related signaling in HT, providing prioritized targets and a mechanistic framework for future experimental validation.<\/jats:p>","DOI":"10.1002\/cbdv.71790","type":"journal-article","created":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T06:56:51Z","timestamp":1790837811000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Coordinated TNF\u2013NF\u2010\u03baB and PI3K\u2013Akt Modulation by Yueju Pill in Hashimoto's Thyroiditis: A Network Pharmacology and Molecular Docking Study"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0009-0000-3113-6355","authenticated-orcid":false,"given":"Hao","family":"Zhang","sequence":"first","affiliation":[{"name":"The First Clinical Medical College Anhui University of Chinese Medicine  Hefei Anhui China"},{"name":"Department of Thyroid and Breast Surgery The First Affiliated Hospital of Anhui University of Chinese Medicine  Hefei Anhui China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6435-6987","authenticated-orcid":false,"given":"Kuojun","family":"Ren","sequence":"additional","affiliation":[{"name":"Breast Cancer Center The First Affiliated Hospital of University of Science and Technology of China Division of Life Sciences and Medicine University of Science and Technology of China  Hefei Anhui China"},{"name":"Breast Cancer Center Anhui Provincial Cancer Hospital  Hefei Anhui China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-4506-5326","authenticated-orcid":false,"given":"Shengying","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Thyroid and Breast Surgery The First Affiliated Hospital of Anhui University of Chinese Medicine  Hefei Anhui China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,30]]},"reference":[{"key":"e_1_2_16_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.beem.2019.101367"},{"key":"e_1_2_16_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.autrev.2014.01.007"},{"key":"e_1_2_16_4_1","doi-asserted-by":"publisher","DOI":"10.3389\/fpubh.2022.1020709"},{"key":"e_1_2_16_5_1","doi-asserted-by":"publisher","DOI":"10.1089\/thy.2019.0067"},{"key":"e_1_2_16_6_1","doi-asserted-by":"publisher","DOI":"10.1136\/bmj.d2616"},{"key":"e_1_2_16_7_1","doi-asserted-by":"publisher","DOI":"10.1210\/jc.2014\u20102990"},{"key":"e_1_2_16_8_1","doi-asserted-by":"publisher","DOI":"10.1530\/eje\u201012\u20100903"},{"key":"e_1_2_16_9_1","doi-asserted-by":"publisher","DOI":"10.1210\/jc.2013\u20101428"},{"key":"e_1_2_16_10_1","doi-asserted-by":"publisher","DOI":"10.1530\/etj\u201021\u20100024"},{"key":"e_1_2_16_11_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms252010918"},{"key":"e_1_2_16_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010024\u201078938\u20107"},{"key":"e_1_2_16_13_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010022\u201028120\u20102"},{"key":"e_1_2_16_14_1","doi-asserted-by":"publisher","DOI":"10.3390\/biom10020171"},{"key":"e_1_2_16_15_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12020\u2010015\u20100759\u20107"},{"key":"e_1_2_16_16_1","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2022.1098243"},{"key":"e_1_2_16_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cellimm.2024.104858"},{"key":"e_1_2_16_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.clim.2013.10.001"},{"key":"e_1_2_16_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.smim.2013.10.009"},{"key":"e_1_2_16_20_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41392\u2010024\u201001757\u20109"},{"key":"e_1_2_16_21_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41584\u2010023\u201001002\u20107"},{"key":"e_1_2_16_22_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41568\u2010019\u20100216\u20107"},{"key":"e_1_2_16_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41392\u2010024\u201001952\u20108"},{"key":"e_1_2_16_24_1","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2024.1502855"},{"key":"e_1_2_16_25_1","doi-asserted-by":"publisher","DOI":"10.13193\/j.issn.1673\u20107717.2025.08.049"},{"key":"e_1_2_16_26_1","doi-asserted-by":"publisher","DOI":"10.16766\/j.cnki.issn.1674\u20104152.003403"},{"key":"e_1_2_16_27_1","doi-asserted-by":"publisher","DOI":"10.5603\/ep.100034"},{"key":"e_1_2_16_28_1","doi-asserted-by":"publisher","DOI":"10.3389\/fendo.2023.1225494"},{"key":"e_1_2_16_29_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12020\u2010018\u20101649\u20106"},{"key":"e_1_2_16_30_1","doi-asserted-by":"publisher","DOI":"10.1001\/jamapsychiatry.2018.0190"},{"key":"e_1_2_16_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jep.2023.117663"},{"key":"e_1_2_16_32_1","doi-asserted-by":"publisher","DOI":"10.1080\/02648725.2023.2184959"},{"key":"e_1_2_16_33_1","doi-asserted-by":"publisher","DOI":"10.13457\/j.cnki.jncm.2020.09.009"},{"key":"e_1_2_16_34_1","doi-asserted-by":"publisher","DOI":"10.3389\/fendo.2023.1236549"},{"key":"e_1_2_16_35_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13020\u2010024\u201001056\u2010z"},{"key":"e_1_2_16_36_1","doi-asserted-by":"publisher","DOI":"10.3389\/fendo.2019.00778"},{"key":"e_1_2_16_37_1","doi-asserted-by":"publisher","DOI":"10.3892\/etm.2022.11750"},{"key":"e_1_2_16_38_1","doi-asserted-by":"publisher","DOI":"10.3390\/diagnostics15101248"},{"key":"e_1_2_16_39_1","doi-asserted-by":"publisher","DOI":"10.1126\/stke.3572006re13"},{"key":"e_1_2_16_40_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd1279"},{"key":"e_1_2_16_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagrm.2010.05.004"},{"key":"e_1_2_16_42_1","doi-asserted-by":"publisher","DOI":"10.1016\/s0049\u20103848(03)00379\u20107"},{"key":"e_1_2_16_43_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.275.5302.960"},{"key":"e_1_2_16_44_1","doi-asserted-by":"publisher","DOI":"10.1006\/clin.1998.4526"},{"key":"e_1_2_16_45_1","doi-asserted-by":"publisher","DOI":"10.1038\/ni0302\u2010221"},{"key":"e_1_2_16_46_1","doi-asserted-by":"publisher","DOI":"10.1210\/jc.2009\u20101719"},{"key":"e_1_2_16_47_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms25136883"},{"key":"e_1_2_16_48_1","doi-asserted-by":"publisher","DOI":"10.1142\/s0192415x20500275"}],"container-title":["Chemistry &amp; Biodiversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbdv.71790","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cbdv.71790","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cbdv.71790","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T06:56:55Z","timestamp":1790837815000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/cbdv.71790"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,30]]},"references-count":47,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2026,10]]}},"alternative-id":["10.1002\/cbdv.71790"],"URL":"https:\/\/doi.org\/10.1002\/cbdv.71790","archive":["Portico"],"relation":{},"ISSN":["1612-1872","1612-1880"],"issn-type":[{"value":"1612-1872","type":"print"},{"value":"1612-1880","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,30]]},"assertion":[{"value":"2026-06-17","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-09-21","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-09-30","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e71790"}}