...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Combinatorial chemistry & high throughput screening >Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals Against HCV NS5B Polymerase
【24h】

Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals Against HCV NS5B Polymerase

机译：Molecular Docking and Pharmacoinformatics Studies Reveal Potential Phytochemicals Against HCV NS5B Polymerase

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相关主题

摘要

Background: Hepatitis C Virus (HCV) is one of the serious health issues affecting onethird of the world's population. The high variations of the HCV genome are ascribed to quick replication by NS5B polymerase and are thus the most attractive target for developing anti-HCV agents. Objective: The current study aimed to discover novel phytochemicals that harbor the potential of NS5B polymerase inhibition. Methods: In this computational study, a molecular docking approach was used to screen phytochemicals with the best binding and spatial affinity with NS5B at the Palm I region. The top ranked compounds were then subjected to an in-silico pharmacokinetic and toxicological study. Results: The virtual screening provided seven 'hit compounds' including Betanin, 3,5'-dihydroxythalifaboramine, Diarctigenin, 6'-desmethylthalifaboramine, Cephalotaxine, 5alpha-O(3'-dimethylamino-3'-phenylpropionyl) taxinine M and IsoTetrandrine with minimum binding score compared to the reference drug, sofosbuvir (-14.7 kcal/mol). The absorption, distribution, metabolism, excretion, and toxicity (ADMET) and thorough toxicological analysis revealed a favorable safety profile of these compounds. Conclusion: The study demonstrates the identified phytochemicals. These may serve as potential antiviral compounds that can provide an alternative approach for amelioration of HCV.

著录项

获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号