{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,2]],"date-time":"2026-05-02T12:46:16Z","timestamp":1777725976808,"version":"3.51.4"},"reference-count":62,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2026,4,27]],"date-time":"2026-04-27T00:00:00Z","timestamp":1777248000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Major Science and Technology Project for Major New Drug Creation","award":["2017ZX09301011"],"award-info":[{"award-number":["2017ZX09301011"]}]},{"DOI":"10.13039\/501100012166","name":"National Key R&D Program of China","doi-asserted-by":"publisher","award":["2025YFC3507900"],"award-info":[{"award-number":["2025YFC3507900"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Background: The Xiao Zhong Zhi Tong Patch (XZZTP) has been extensively utilized in China to alleviate many diseases associated with bacterial inflammation. However, its pharmacological mechanism and active components remain unclear. Methods: The anti-inflammatory effects of XZZTP were evaluated in vivo and in vitro models. The characterization of XZZTP and its transdermal components was performed using LC-MS\/MS. The underlying pharmacological mechanism was predicted through network pharmacology using the identified transdermal components and verified by Western blotting. Molecular docking and molecular dynamics simulations were performed on key targets to screen active components. Results: XZZTP showed a swelling inhibition rate of 45.96% in xylene-induced ear edema mice in vivo. In vitro, the inflammatory mediators NO, TNF-\u03b1, and PGE2 were concentration-dependently reduced by XZZTP in the LPS-induced RAW 264.7 macrophages model, with inhibition rates of 56.53%, 53.75%, and 48.49% at 200 \u00b5g\/mL, respectively. LC-MS\/MS identified 126 chemical components (97 newly reported) in XZZTP, including 52 transdermal potential active components, among which a new iridoid and its isomer were reported for the first time. Network pharmacology analysis demonstrated that XZZTP mainly downregulated the PI3K\/AKT\/HIF-1 signaling pathway to alleviate bacterial inflammation. The protein expression of core targets p-PI3K, p-AKT, and HIF-1\u03b1 in the LPS-induced RAW 264.7 macrophages was significantly reduced after XZZTP intervention. Eight active components were screened via molecular docking, and molecular dynamics simulations of three representative complexes validated stable binding interactions, supporting their therapeutic potential. Conclusions: These findings provide a theoretical basis for XZZTP as a potential agent to ameliorate bacterial inflammation-related diseases, serving as a reference for its further application.<\/jats:p>","DOI":"10.3390\/ph19050678","type":"journal-article","created":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T10:34:42Z","timestamp":1777458882000},"page":"678","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["The Underlying Pharmacological Mechanisms and Active Components of XZZTP in Modulating Bacterial Inflammation Elucidated by LC-MS\/MS, Network Pharmacology, In Vitro Experiments, Molecular Docking, and Dynamics Simulations"],"prefix":"10.3390","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9695-839X","authenticated-orcid":false,"given":"Qianli","family":"Kang","sequence":"first","affiliation":[{"name":"College of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fangyuan","family":"Deng","sequence":"additional","affiliation":[{"name":"College of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sen","family":"Li","sequence":"additional","affiliation":[{"name":"College of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ting","family":"Wang","sequence":"additional","affiliation":[{"name":"Key Laboratory of Traditional Chinese Medicine Research and Evaluation, National Medical Products Administration, Beijing 100029, China"},{"name":"Beijing Academy of Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, China"},{"name":"Key Laboratory of Famous Doctors\u2019 Classic Prescriptions, National Administration of Traditional Chinese Medicine, Beijing 100029, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hongmei","family":"Lin","sequence":"additional","affiliation":[{"name":"Key Laboratory of Traditional Chinese Medicine Research and Evaluation, National Medical Products Administration, Beijing 100029, China"},{"name":"Beijing Academy of Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, China"},{"name":"Center for New Drug Research and Development of Chinese Materia Medica, Beijing Academy of Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2026,4,27]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1410","DOI":"10.1039\/D3MD00166K","article-title":"Dual Functional Therapeutics: Mitigating Bacterial Infection and Associated Inflammation","volume":"14","author":"Acharya","year":"2023","journal-title":"RSC Med. 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