| 卢永忠,康道乐.化学通报,2016,79(5):466-469. |
| 安第斯病毒抑制肽的优化设计 |
| Optimization on Andes Virus Inhibitory Peptides |
| 投稿时间：2015-04-27 修订日期：2015-07-18 |
| DOI： |
| 中文关键词: 安第斯病毒 病毒抑制肽 定量构效关系研究 遗传算法 偏最小二乘法 |
| 英文关键词:Andes virus, Inhibitory peptide, Quantitative structure-activity relationships, Genetic algorithm, Partial least squares |
| 基金项目: |
|
| 摘要点击次数: 2373 |
| 全文下载次数: 0 |
| 中文摘要: |
| 安第斯病毒是汉坦病毒的一种，能引起汉坦病毒肺综合征，严重威胁人类的健康和生命安全，但目前尚缺乏有效的治疗办法，病毒抑制肽具有潜在的应用价值。本研究利用多肽分子整体描述符，对一组安第斯病毒抑制肽进行定量构效关系（quantitative structure-activity relationships，QSAR）研究，建立QSAR模型；并以模型为指导对多肽进行优化设计，以进一步提高其活性。结果表明，基于遗传算法-偏最小二乘算法建立的QSAR 模型显示了较好的预测能力（R2>0.80,Q2ext>0.58）；依据模型设计出一组具有较高预测活性的多肽，为高活性抗病毒多肽的合成和实验验证打下了基础。 |
| 英文摘要: |
| Andes virus (ANDV) belonging to the genus Hantavirus, can cause hantavirus cardiopulmonary syndrome, which is a serious threat to human health and life, but no specific therapy is available now. The ANDV inhibitory peptides are of potential value for therapy. In this work, quantitative structure-activity relationships(QSAR) research on a group of ANDV inhibitory peptides was conducted with the whole molecular descriptors of peptides, and the QSAR models were applied to optimize the inhibitory peptides. The results showed that the genetic algorithm- partial least squares( GA-PLS) models exhibited good performance in stability and predictability (R2>0.80,Q2ext>0.58); and peptides with higher activity than the original ones were designed based on the models, which laid foundation for further synthesis and experimental test. |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| 关闭 |