{"title":"通过lC-MS分析，Abrus precatorius叶子在关节炎缓解计算方法中的潜力。","authors":"Sukanya Vijayan, Thirumal Margesan","doi":"10.1080/20565623.2025.2483131","DOIUrl":null,"url":null,"abstract":"<p><strong>Aim: </strong>This study explores the therapeutic potential of <i>Abrus precatorius</i> leaves in arthritis treatment using computational methods and LC-MS analysis.</p><p><strong>Methods: </strong>The plant material was taxonomically authenticated, and phytochemical analysis identified bioactive compounds such as alkaloids, flavonoids, and triterpenoids.</p><p><strong>Results: </strong>Swiss ADME analysis confirmed that multiple compounds complied with Lipinski's Rule of Five, while OSIRIS software indicated minimal toxicity. PASS analysis predicted anti-inflammatory and antioxidant activities. Molecular docking simulations of Abrine with key rheumatoid arthritis (RA) targets revealed strong binding affinities, suggesting potential mechanisms for RA treatment.</p><p><strong>Conclusion: </strong>This research highlights the medicinal potential of <i>Abrus precatorius</i> leaves and emphasizes the importance of computational tools in understanding their pharmacological properties for arthritis management.</p>","PeriodicalId":12568,"journal":{"name":"Future Science OA","volume":"11 1","pages":"2483131"},"PeriodicalIF":2.4000,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11938972/pdf/","citationCount":"0","resultStr":"{\"title\":\"The potential of <i>Abrus precatorius</i> leaves in arthritis alleviation computational approaches through lC-MS analysis.\",\"authors\":\"Sukanya Vijayan, Thirumal Margesan\",\"doi\":\"10.1080/20565623.2025.2483131\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Aim: </strong>This study explores the therapeutic potential of <i>Abrus precatorius</i> leaves in arthritis treatment using computational methods and LC-MS analysis.</p><p><strong>Methods: </strong>The plant material was taxonomically authenticated, and phytochemical analysis identified bioactive compounds such as alkaloids, flavonoids, and triterpenoids.</p><p><strong>Results: </strong>Swiss ADME analysis confirmed that multiple compounds complied with Lipinski's Rule of Five, while OSIRIS software indicated minimal toxicity. PASS analysis predicted anti-inflammatory and antioxidant activities. Molecular docking simulations of Abrine with key rheumatoid arthritis (RA) targets revealed strong binding affinities, suggesting potential mechanisms for RA treatment.</p><p><strong>Conclusion: </strong>This research highlights the medicinal potential of <i>Abrus precatorius</i> leaves and emphasizes the importance of computational tools in understanding their pharmacological properties for arthritis management.</p>\",\"PeriodicalId\":12568,\"journal\":{\"name\":\"Future Science OA\",\"volume\":\"11 1\",\"pages\":\"2483131\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2025-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11938972/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Future Science OA\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1080/20565623.2025.2483131\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/3/25 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"MEDICINE, RESEARCH & EXPERIMENTAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future Science OA","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/20565623.2025.2483131","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/3/25 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"MEDICINE, RESEARCH & EXPERIMENTAL","Score":null,"Total":0}
引用次数: 0
摘要
目的：利用计算方法和液相色谱-质谱分析方法，探讨花蒿叶对关节炎的治疗潜力。方法：对该植物材料进行分类鉴定，并通过植物化学分析鉴定出生物碱、黄酮类化合物和三萜等生物活性成分。结果：瑞士ADME分析证实多种化合物符合Lipinski's Rule of Five，而OSIRIS软件显示毒性最小。PASS分析预测抗炎和抗氧化活性。Abrine与类风湿关节炎（RA）关键靶点的分子对接模拟显示了很强的结合亲和力，提示了治疗RA的潜在机制。结论：本研究强调了Abrus precatorius叶子的药用潜力，并强调了计算工具在了解其关节炎治疗药理特性方面的重要性。
The potential of Abrus precatorius leaves in arthritis alleviation computational approaches through lC-MS analysis.
Aim: This study explores the therapeutic potential of Abrus precatorius leaves in arthritis treatment using computational methods and LC-MS analysis.
Methods: The plant material was taxonomically authenticated, and phytochemical analysis identified bioactive compounds such as alkaloids, flavonoids, and triterpenoids.
Results: Swiss ADME analysis confirmed that multiple compounds complied with Lipinski's Rule of Five, while OSIRIS software indicated minimal toxicity. PASS analysis predicted anti-inflammatory and antioxidant activities. Molecular docking simulations of Abrine with key rheumatoid arthritis (RA) targets revealed strong binding affinities, suggesting potential mechanisms for RA treatment.
Conclusion: This research highlights the medicinal potential of Abrus precatorius leaves and emphasizes the importance of computational tools in understanding their pharmacological properties for arthritis management.
期刊介绍：
Future Science OA is an online, open access, peer-reviewed title from the Future Science Group. The journal covers research and discussion related to advances in biotechnology, medicine and health. The journal embraces the importance of publishing all good-quality research with the potential to further the progress of research in these fields. All original research articles will be considered that are within the journal''s scope, and have been conducted with scientific rigour and research integrity. The journal also features review articles, editorials and perspectives, providing readers with a leading source of commentary and analysis. Submissions of the following article types will be considered: -Research articles -Preliminary communications -Short communications -Methodologies -Trial design articles -Trial results (including early-phase and negative studies) -Reviews -Perspectives -Commentaries
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