Dong-Xv Lu , Lei-Xin Zhuang , Peng Jiang , Yan-Ying Li , Yi-Qiang Zhang , Yu-Meng Luo , Juan Pan , Zhi-Chao Hao , Wei Guan , Qing-Shan Chen , Li-Li Zhang , Hai-Xue Kuang , Yan Liu , Bing-You Yang
{"title":"从 Fritillaria ussuriensis maxim 的鳞茎中提取的三种未被描述的异甾体生物碱：抗炎活性、对接研究和分子动力学","authors":"Dong-Xv Lu , Lei-Xin Zhuang , Peng Jiang , Yan-Ying Li , Yi-Qiang Zhang , Yu-Meng Luo , Juan Pan , Zhi-Chao Hao , Wei Guan , Qing-Shan Chen , Li-Li Zhang , Hai-Xue Kuang , Yan Liu , Bing-You Yang","doi":"10.1016/j.fitote.2024.106246","DOIUrl":null,"url":null,"abstract":"<div><div>Three undescribed isosteroidal alkaloids (<strong>1</strong>–<strong>3</strong>), along with two known ones (<strong>4</strong>, <strong>5</strong>) were isolated from the bulbs of <em>Fritillaria ussuriensis</em> Maxim, their structures were established by comprehensive analyses of the 1D, 2D-NMR and HR-ESI-MS data. Meanwhile, LPS-activated RAW 264.7 macrophages were used to determine the potential anti-inflammatory activity of all the alkaloids in vitro. Among them, compounds <strong>1</strong> and <strong>4</strong> showed significant inhibitory effects against LPS-induced NO production with IC<sub>50</sub> values of 7.79 μM and 11.22 μM, respectively. Compounds <strong>1</strong> and <strong>4</strong> were performed between molecular docking with TLR4/MD2. Based on the results of cell experiments and binding affinities, compound <strong>1</strong> (UG) was chosen for molecular dynamic analysis together with the TLR4/MD2 protein.</div></div>","PeriodicalId":12147,"journal":{"name":"Fitoterapia","volume":"179 ","pages":"Article 106246"},"PeriodicalIF":2.5000,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Three undescribed isosteroidal alkaloids from the bulbs of Fritillaria ussuriensis maxim: Anti-inflammatory activities, docking studies and molecular dynamic\",\"authors\":\"Dong-Xv Lu , Lei-Xin Zhuang , Peng Jiang , Yan-Ying Li , Yi-Qiang Zhang , Yu-Meng Luo , Juan Pan , Zhi-Chao Hao , Wei Guan , Qing-Shan Chen , Li-Li Zhang , Hai-Xue Kuang , Yan Liu , Bing-You Yang\",\"doi\":\"10.1016/j.fitote.2024.106246\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Three undescribed isosteroidal alkaloids (<strong>1</strong>–<strong>3</strong>), along with two known ones (<strong>4</strong>, <strong>5</strong>) were isolated from the bulbs of <em>Fritillaria ussuriensis</em> Maxim, their structures were established by comprehensive analyses of the 1D, 2D-NMR and HR-ESI-MS data. Meanwhile, LPS-activated RAW 264.7 macrophages were used to determine the potential anti-inflammatory activity of all the alkaloids in vitro. Among them, compounds <strong>1</strong> and <strong>4</strong> showed significant inhibitory effects against LPS-induced NO production with IC<sub>50</sub> values of 7.79 μM and 11.22 μM, respectively. Compounds <strong>1</strong> and <strong>4</strong> were performed between molecular docking with TLR4/MD2. Based on the results of cell experiments and binding affinities, compound <strong>1</strong> (UG) was chosen for molecular dynamic analysis together with the TLR4/MD2 protein.</div></div>\",\"PeriodicalId\":12147,\"journal\":{\"name\":\"Fitoterapia\",\"volume\":\"179 \",\"pages\":\"Article 106246\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2024-10-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Fitoterapia\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0367326X24004295\",\"RegionNum\":3,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fitoterapia","FirstCategoryId":"3","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0367326X24004295","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
Three undescribed isosteroidal alkaloids from the bulbs of Fritillaria ussuriensis maxim: Anti-inflammatory activities, docking studies and molecular dynamic
Three undescribed isosteroidal alkaloids (1–3), along with two known ones (4, 5) were isolated from the bulbs of Fritillaria ussuriensis Maxim, their structures were established by comprehensive analyses of the 1D, 2D-NMR and HR-ESI-MS data. Meanwhile, LPS-activated RAW 264.7 macrophages were used to determine the potential anti-inflammatory activity of all the alkaloids in vitro. Among them, compounds 1 and 4 showed significant inhibitory effects against LPS-induced NO production with IC50 values of 7.79 μM and 11.22 μM, respectively. Compounds 1 and 4 were performed between molecular docking with TLR4/MD2. Based on the results of cell experiments and binding affinities, compound 1 (UG) was chosen for molecular dynamic analysis together with the TLR4/MD2 protein.
期刊介绍：
Fitoterapia is a Journal dedicated to medicinal plants and to bioactive natural products of plant origin. It publishes original contributions in seven major areas:
1. Characterization of active ingredients of medicinal plants
2. Development of standardization method for bioactive plant extracts and natural products
3. Identification of bioactivity in plant extracts
4. Identification of targets and mechanism of activity of plant extracts
5. Production and genomic characterization of medicinal plants biomass
6. Chemistry and biochemistry of bioactive natural products of plant origin
7. Critical reviews of the historical, clinical and legal status of medicinal plants, and accounts on topical issues.
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