{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,31]],"date-time":"2026-07-31T08:01:44Z","timestamp":1785484904858,"version":"3.56.0"},"reference-count":61,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2026,1,3]],"date-time":"2026-01-03T00:00:00Z","timestamp":1767398400000},"content-version":"vor","delay-in-days":2,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"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":[[2026,1]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    This study explored the anti\u2010inflammatory mechanisms of\n                    <jats:italic>Gentiana szechenyii<\/jats:italic>\n                    Kanitz. (GS), a Tibetan medicinal herb, by combining UPLC\u2013MS\/MS, network pharmacology, molecular docking, and molecular dynamics (MD) simulation. Using the lipopolysaccharide (LPS)\u2010induced RAW264.7 cell inflammation model, the anti\u2010inflammatory effect of GS was confirmed by detecting the release amount of nitric oxide (NO) and the levels of inflammatory factors tumor necrosis factor (TNF) and interleukin\u20106 (IL\u20106). UPLC\u2013MS\/MS identified 40 constituents, whereas network analysis predicted 5 core compounds (isovitexin 4\u2032,7\u2010diglucoside, loganin, isoorientin\u20102\u2033\u2010\n                    <jats:italic>O<\/jats:italic>\n                    \u2010glucoside, gentiopicroside, sweroside), 5 key targets (TNF, IL\u20106, GAPDH, epidermal growth factor receptor [EGFR], HSP90AA1), and three critical pathways (PI3K\u2010Akt, hypoxia inducible factor\u20101 [HIF\u20101], IL\u201017). Molecular docking showed strong binding between core compounds and targets; the binding energies were all lower than \u22125\u00a0kcal\u00a0mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    , among which isovitexin 4\u2032,7\u2010diglucoside had the lowest binding energy to EGFR (\u22129.4\u00a0kcal\u00a0mol\n                    <jats:sup>\u22121<\/jats:sup>\n                    ). MD simulation confirmed stable binding of TNF with the five core compounds. This study comprehensively clarifies the pharmacodynamic material basis and mechanism of action of GS in anti\u2010inflammation, providing an experimental basis for further development and utilization. It is expected to be applied to the adjuvant treatment of inflammation\u2010related diseases such as chronic bronchitis and pharyngitis in the future, thereby promoting the modernization of Tibetan medicine.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202502421","type":"journal-article","created":{"date-parts":[[2026,1,3]],"date-time":"2026-01-03T09:46:16Z","timestamp":1767433576000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Exploring the Anti\u2010Inflammatory Molecular Mechanism of\n                    <i>Gentiana szechenyii<\/i>\n                    Kanitz. Based on UPLC\u2013MS\/MS Combined With Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation"],"prefix":"10.1002","volume":"23","author":[{"given":"Xingqing","family":"Liu","sequence":"first","affiliation":[{"name":"Eco\u2010Environmental Engineering of Qinghai University  Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengshu","family":"Wang","sequence":"additional","affiliation":[{"name":"Qinghai Provincial Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology, Chinese Academy of Sciences Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shengling","family":"Wu","sequence":"additional","affiliation":[{"name":"Eco\u2010Environmental Engineering of Qinghai University  Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Honglun","family":"Wang","sequence":"additional","affiliation":[{"name":"Qinghai Provincial Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology, Chinese Academy of Sciences Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fangfang","family":"Tie","sequence":"additional","affiliation":[{"name":"Qinghai Provincial Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology, Chinese Academy of Sciences Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Na","family":"Hu","sequence":"additional","affiliation":[{"name":"Qinghai Provincial Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology, Chinese Academy of Sciences Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wu","family":"Zhou","sequence":"additional","affiliation":[{"name":"Eco\u2010Environmental Engineering of Qinghai University  Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qi","family":"Dong","sequence":"additional","affiliation":[{"name":"Qinghai Provincial Key Laboratory of Tibetan Medicine Research Northwest Institute of Plateau Biology, Chinese Academy of Sciences Xining P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,1,3]]},"reference":[{"key":"e_1_2_11_2_1","first-page":"2450","article-title":"Varieties Textual Research and Usage Investigation of White Flos Gentianae, a Tibetan Medicine","volume":"39","author":"Zhong S. H.","year":"2014","journal-title":"China Journal of Chinese Materia Medica"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2020.110298"},{"key":"e_1_2_11_4_1","first-page":"2505","article-title":"Studies on Glycosides From Gentiana Veitchiorum","volume":"33","author":"Yang H. 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Littorale Leaves Studied in High Fat Diet Fed\u2010Low Dose Streptozotocin Induced Experimental Diabetes in Rats","volume":"7","author":"Selvam R.","year":"2018","journal-title":"International Journal of Innovative Research in Science, Engineering and Technology"},{"key":"e_1_2_11_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9673(01)94458-9"},{"key":"e_1_2_11_32_1","first-page":"1872","article-title":"Quality standard study on Tibetan medicine Gentianae Szechenyii Flos","volume":"40","author":"Zong L. L.","year":"2015","journal-title":"China Journal of Chinese Materia Medica"},{"key":"e_1_2_11_33_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010021\u201092449\u20109"},{"key":"e_1_2_11_34_1","article-title":"Quality Standard Study on Tibetan Medicine Gentiana Urnulae Herba and Gentiana Szechenyii Flos","author":"Zong L. 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