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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。本文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(QSAR)研究,建立模型;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。
Andean virus is a kind of Hantavirus, can cause Hantavirus pulmonary syndrome, a serious threat to human health and life safety, but there is a lack of effective treatment, viral inhibitory peptide has potential applications. In this paper, the QSAR (Quantitative Structure-Activity Relationship) of Andefensins was used to establish a model based on the global descriptors of polypeptide molecules. The model was used to optimize the design of peptides to further enhance its activity. The results showed that the QSAR model based on genetic algorithm and partial least squares algorithm showed good predictive ability (R2> 0.80, Q2ext> 0.58). Based on the model, a group of peptides with high predicted activity were designed, which were highly active Anti-viral peptide synthesis and experimental verification laid the foundation.