葛根素对 CYP1B1 酶抑制活性的量子化学分析和生物化学评价

IF 1.4 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Chemistry Letters Pub Date : 2024-08-24 DOI:10.1093/chemle/upae160

Xue Li, Jinyue Lu, Lianrong Yang, Yuan Tian, Liwei Jia, Xin Meng

{"title":"葛根素对 CYP1B1 酶抑制活性的量子化学分析和生物化学评价","authors":"Xue Li, Jinyue Lu, Lianrong Yang, Yuan Tian, Liwei Jia, Xin Meng","doi":"10.1093/chemle/upae160","DOIUrl":null,"url":null,"abstract":"The inhibitory activity of puerarin on the CYP1B1 enzyme was evaluated by the 7-ethoxyresorufin O-dealkylation method. At the same time, the density functional theory algorithm, molecular docking, and molecular dynamics simulations were used to verify the stability of the puerarin–CYP1B1 complex. It has been found that puerarin is a potent uncompetitive inhibitor of CYP1B1 (IC50: 1.06 ± 0.15 μM).","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2024-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum chemical analysis and biochemical evaluation of the inhibitory activity of puerarin on CYP1B1 enzyme\",\"authors\":\"Xue Li, Jinyue Lu, Lianrong Yang, Yuan Tian, Liwei Jia, Xin Meng\",\"doi\":\"10.1093/chemle/upae160\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The inhibitory activity of puerarin on the CYP1B1 enzyme was evaluated by the 7-ethoxyresorufin O-dealkylation method. At the same time, the density functional theory algorithm, molecular docking, and molecular dynamics simulations were used to verify the stability of the puerarin–CYP1B1 complex. It has been found that puerarin is a potent uncompetitive inhibitor of CYP1B1 (IC50: 1.06 ± 0.15 μM).\",\"PeriodicalId\":9862,\"journal\":{\"name\":\"Chemistry Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-08-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1093/chemle/upae160\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry Letters","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1093/chemle/upae160","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

采用7-乙氧基瑞香素O-脱烷基化法评价了葛根素对CYP1B1酶的抑制活性。同时，利用密度泛函理论算法、分子对接和分子动力学模拟验证了葛根素-CYP1B1复合物的稳定性。研究发现葛根素是一种强效的 CYP1B1 非竞争性抑制剂（IC50：1.06 ± 0.15 μM）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Quantum chemical analysis and biochemical evaluation of the inhibitory activity of puerarin on CYP1B1 enzyme

The inhibitory activity of puerarin on the CYP1B1 enzyme was evaluated by the 7-ethoxyresorufin O-dealkylation method. At the same time, the density functional theory algorithm, molecular docking, and molecular dynamics simulations were used to verify the stability of the puerarin–CYP1B1 complex. It has been found that puerarin is a potent uncompetitive inhibitor of CYP1B1 (IC50: 1.06 ± 0.15 μM).

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Chemistry Letters 化学-化学综合

CiteScore

3.00

自引率

6.20%

发文量

260

审稿时长

1.2 months

期刊介绍： Chemistry Letters covers the following topics: -Organic Chemistry- Physical Chemistry- Inorganic Chemistry- Analytical Chemistry- Materials Chemistry- Polymer Chemistry- Supramolecular Chemistry- Organometallic Chemistry- Coordination Chemistry- Biomolecular Chemistry- Natural Products and Medicinal Chemistry- Electrochemistry