{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T09:18:21Z","timestamp":1778923101582,"version":"3.51.4"},"reference-count":31,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2026,4,7]],"date-time":"2026-04-07T00:00:00Z","timestamp":1775520000000},"content-version":"vor","delay-in-days":6,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100007128","name":"Natural Science Foundation of Shaanxi Province","doi-asserted-by":"publisher","award":["2024JC\u2010YBMS\u2010709"],"award-info":[{"award-number":["2024JC\u2010YBMS\u2010709"]}],"id":[{"id":"10.13039\/501100007128","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["82302908"],"award-info":[{"award-number":["82302908"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2026,4]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>This study designs and synthesizes a series of vitexin derivatives to evaluate their inhibitory activity against human colon cancer HCT\u2010116 cells and to explore the underlying mechanisms. Antiproliferative effects are assessed using the CCK\u20108 assay. Molecular docking with Schr\u00f6dinger software and molecular dynamics simulations analyze interactions between candidate compounds and CDK1. Cell cycle distribution is determined by flow cytometry, while western blotting, immunofluorescence, and CDK inhibition assays evaluate CDK1\/cyclin B expression. Most derivatives show stronger inhibitory activity than the parent compound. Vitexin exhibits an IC\u2085\u2080 of 210.23\u2009\u00b1\u200940.89\u2009\u03bcM, whereas Butylated vitexin (M3) displays markedly enhanced potency (IC\u2085\u2080\u2009=\u20098.73\u2009\u00b1\u20091.40\u2009\u03bcM) and induces G\u2082\/M phase arrest. Molecular docking reveals strong binding affinity between M3 and CDK1 (Docking score \u221210.127), and molecular dynamics simulations confirm the stability of the M3\u2010CDK1 complex with inhibitory effects comparable to flavopiridol (FP). Furthermore, M3 downregulates CDK1\/cyclin B expression in HCT\u2010116 cells (IC\u2085\u2080\u2009=\u20099.83\u2009\u00b1\u20092.65\u2009\u03bcM). M3 may suppress HCT\u2010116 cell proliferation by targeting CDK1\/cyclin B and inducing G\u2082\/M phase arrest.<\/jats:p>","DOI":"10.1111\/cbdd.70292","type":"journal-article","created":{"date-parts":[[2026,4,7]],"date-time":"2026-04-07T09:14:28Z","timestamp":1775553268000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigation of the Inhibitory Effects and Underlying Mechanisms of Vitexin Derivatives Targeting\n                    <scp>CDK1<\/scp>\n                    in\n                    <scp>HCT<\/scp>\n                    Colorectal Cancer Cells"],"prefix":"10.1111","volume":"107","author":[{"given":"Ying","family":"Zhao","sequence":"first","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dan","family":"Hua","sequence":"additional","affiliation":[{"name":"Department of Neuropathology Tianjin Neurological Institute, Tianjin Medical University General Hospital  Tianjin China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chenying","family":"Zhao","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hailong","family":"Shi","sequence":"additional","affiliation":[{"name":"School of Basic Medicine Shaanxi University of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chaojun","family":"Han","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xingmei","family":"Zhu","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8016-0113","authenticated-orcid":false,"given":"Chuan","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8305-8667","authenticated-orcid":false,"given":"Bin","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jiping","family":"Liu","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yongheng","family":"Shi","sequence":"additional","affiliation":[{"name":"Department of Pharmacology Shaanxi University of Chinese Medicine  Xianyang China"},{"name":"Key Laboratory of Pharmacodynamics and Material Basis of Chinese Medicine of Shaanxi Administration of Traditional Chinese Medicine  Xianyang China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2026,4,7]]},"reference":[{"key":"e_1_2_16_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"e_1_2_16_3_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00210\u2010024\u201003599\u20102"},{"key":"e_1_2_16_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2021.153489"},{"key":"e_1_2_16_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540161106"},{"key":"e_1_2_16_6_1","doi-asserted-by":"publisher","DOI":"10.1128\/MCB.22.3.874\u2010885.2002"},{"key":"e_1_2_16_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140\u20106736(19)32319\u20100"},{"key":"e_1_2_16_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2016.051"},{"key":"e_1_2_16_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s004120050256"},{"key":"e_1_2_16_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compchemeng.2014.07.017"},{"key":"e_1_2_16_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822\u2010008\u20109236\u20106"},{"key":"e_1_2_16_12_1","unstructured":"Li L.2021.\u201cStudy on the Regulation of Multidrug Resistance in Colorectal Cancer by Vitexin Through the PI3K\/Akt\/mTOR Signaling Pathway.\u201d [in Chinese]. Master's Thesis Chengde Medical University.https:\/\/doi.org\/10.27691\/d.cnki.gcdyx.2021.000166."},{"issue":"10","key":"e_1_2_16_13_1","first-page":"134","article-title":"Application of Gaussian 09\/GaussView 5.0 in Analytical Chemistry Teaching","volume":"37","author":"Li W.","year":"2016","journal-title":"Journal of Kunming Medical University"},{"key":"e_1_2_16_14_1","doi-asserted-by":"publisher","DOI":"10.1083\/jcb.200812045"},{"issue":"3","key":"e_1_2_16_15_1","first-page":"177","article-title":"Analysis of Mortality Trends of Colorectal Cancer in China in the Past 30\u2009Years","volume":"28","author":"Liu X. X.","year":"2018","journal-title":"Zhongguo Ai Zheng Za Zhi"},{"key":"e_1_2_16_16_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrc2602"},{"key":"e_1_2_16_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.467468"},{"key":"e_1_2_16_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41575\u2010023\u201000841\u20109"},{"key":"e_1_2_16_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tig.2004.02.007"},{"key":"e_1_2_16_20_1","doi-asserted-by":"publisher","DOI":"10.13748\/j.cnki.issn1007\u20107693.2021.17.018"},{"key":"e_1_2_16_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2023.01.003"},{"key":"e_1_2_16_22_1","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21660"},{"key":"e_1_2_16_23_1","doi-asserted-by":"publisher","DOI":"10.1186\/1471\u20102407\u201014\u2010951"},{"key":"e_1_2_16_24_1","doi-asserted-by":"publisher","DOI":"10.2174\/1389557511009011058"},{"key":"e_1_2_16_25_1","unstructured":"Wang Q.2023.\u201cPreparation of Vitexin\u2010Albumin Nanoparticles and Pharmacokinetic Study.\u201d PhD diss. Anhui University of Chinese Medicine.https:\/\/doi.org\/10.26922\/d.cnki.ganzc.2023.000432."},{"key":"e_1_2_16_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2018.10.015"},{"key":"e_1_2_16_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tranon.2021.101174"},{"key":"e_1_2_16_28_1","unstructured":"Xu T.2022.\u201cStudy on the Reversal of Oxaliplatin Resistance in Colorectal Cancer by Vitexin via the PI3K\/AKT Signaling Pathway.\u201d [in Chinese]. Master's Thesis Chengde Medical University.https:\/\/doi.org\/10.27691\/d.cnki.gcdyx.2022.000021."},{"key":"e_1_2_16_29_1","doi-asserted-by":"publisher","DOI":"10.1007\/s43440\u2010024\u201000664\u20108"},{"key":"e_1_2_16_30_1","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.4841"},{"key":"e_1_2_16_31_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11101\u2010019\u201009601\u20107"},{"key":"e_1_2_16_32_1","doi-asserted-by":"publisher","DOI":"10.5230\/jgc.2021.21"}],"container-title":["Chemical Biology &amp; Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cbdd.70292","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1111\/cbdd.70292","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cbdd.70292","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T08:57:51Z","timestamp":1778921871000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1111\/cbdd.70292"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4]]},"references-count":31,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2026,4]]}},"alternative-id":["10.1111\/cbdd.70292"],"URL":"https:\/\/doi.org\/10.1111\/cbdd.70292","archive":["Portico"],"relation":{},"ISSN":["1747-0277","1747-0285"],"issn-type":[{"value":"1747-0277","type":"print"},{"value":"1747-0285","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4]]},"assertion":[{"value":"2025-09-10","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-03-27","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-04-07","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70292"}}