{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T08:33:08Z","timestamp":1792398788945,"version":"4.4.0"},"reference-count":73,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T00:00:00Z","timestamp":1718582400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Biomedical Chromatography"],"published-print":{"date-parts":[[2024,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The Runchang\u2010Tongbian (RCTB) formula is a traditional Chinese medicine (TCM) formula consisting of four herbs, namely\n                    <jats:italic>Cannabis Fructus<\/jats:italic>\n                    (Huomaren),\n                    <jats:italic>Rehmanniae Radix<\/jats:italic>\n                    (Dihuang),\n                    <jats:italic>Atractylodis Macrocephalae Rhizoma<\/jats:italic>\n                    (Baizhu), and\n                    <jats:italic>Aurantii Fructus<\/jats:italic>\n                    (Zhiqiao). It is widely used clinically because of its beneficial effect on constipation. However, its strong bitter taste leads to poor patient compliance. The bitter components of TCM compounds are complex and numerous, and inhibiting the bitter taste of TCM has become a major clinical challenge. Here, we use ultra\u2010high\u2010performance liquid chromatography coupled with mass spectrometry (UPLC\u2013MS) and high\u2010resolution mass spectrometry to identify 59 chemical components in the TCM compound RCTB formula. Next, four bitter taste receptors, TAS2R39, TAS2R14, TAS2R7, and TAS2R5, which are tightly bound to the compounds in RCTB, were screened as molecular docking receptors using the BitterX database. The top\u2010three\u2010scoring receptor\u2010small\u2010molecule complexes for each of the four receptors were selected for molecular dynamics simulation. Finally, seven bitter components were identified, namely six flavonoids (rhoifolin, naringin, poncirin, diosmin, didymin, and narirutin) and one phenylpropanoid (purpureaside C). Thus, we proposed a new method for identifying the bitter components in TCM compounds, which provides a theoretical reference for bitter taste inhibition in TCM compounds.\n                  <\/jats:p>","DOI":"10.1002\/bmc.5929","type":"journal-article","created":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T03:35:40Z","timestamp":1718595340000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Ultra\u2010high\u2010performance liquid chromatography\u2013mass spectrometry combined with molecular docking and molecular dynamics simulation reveals the source of bitterness in the traditional Chinese medicine formula Runchang\u2010Tongbian"],"prefix":"10.1002","volume":"38","author":[{"given":"Na","family":"Li","sequence":"first","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chunyu","family":"Li","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aizhu","family":"Zheng","sequence":"additional","affiliation":[{"name":"The Affiliated Hospital of Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weipeng","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuwen","family":"Shi","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengcheng","family":"Jiang","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yusheng","family":"Xiao","sequence":"additional","affiliation":[{"name":"Jilin Ginseng Academy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhidong","family":"Qiu","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ye","family":"Qiu","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9569-2980","authenticated-orcid":false,"given":"Ailing","family":"Jia","sequence":"additional","affiliation":[{"name":"College of Pharmacy Changchun University of Chinese Medicine  Changchun China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,6,17]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.202200557"},{"issue":"5","key":"e_1_2_8_4_1","first-page":"829","article-title":"Pharmacological assessment of hispidulin\u2014A natural bioactive flavone","volume":"72","author":"Atif M.","year":"2015","journal-title":"Acta Poloniae Pharmaceutica"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules23040803"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2022.154066"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1586\/17474124.2016.1129897"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-006-6113-8"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbi.2016.07.016"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1080\/14786419.2019.1639178"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.3390\/nu11092017"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/jf053071w"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.joim.2018.03.001"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cger.2013.10.001"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1080\/14656566.2019.1668927"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2021.120486"},{"issue":"6","key":"e_1_2_8_17_1","first-page":"555","article-title":"Evaluation and treatment of constipation. 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