| 李逸,王边琳,牛超,侯雪玲.化学通报,2022,85(6):728-735. |
| 橙酮类DRAK2抑制剂的3D-QSAR及分子对接研究 |
| Quantitative Structure-Activity Relationship and Molecular Docking of Aurone Inhibitors |
| 投稿时间：2021-10-20 修订日期：2021-11-24 |
| DOI： |
| 中文关键词: 橙酮 DRAK2 3D-QSAR CoMFA CoMSIA 分子对接 |
| 英文关键词:Aurone,DRAK2,CoMFA,CoMSIA,molecular docking |
| 基金项目:国家重点研发计划（2020YFE0205600）资助 |
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| 中文摘要: |
| 本文对橙酮类DRAK2抑制剂的化学结构与生物活性之间的关系进行研究。采用三维定量构效关系(3D-QSAR)中的比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法针对59个DRAK2抑制剂建立3D-QSAR模型，阐明了抑制剂化学结构与其生物活性之间的关系。所构建的CoMFA模型交叉验证系数q2为0.625，非交叉验证系数r2为0.811，标准偏差s为0.365，Fisher检验值F为59.971；所构建的CoMSIA模型交叉验证系数为0.62，非交叉验证验证系数r2为0.846，标准偏差s为0.333，Fisher检验值F为56.453。内部和外部验证参数表明，生成的3D-QSAR模型均具有良好的预测能力和显著的统计学可靠性。分子对接实验与等势图的一致性，进一步表明本次分子模拟是可靠的。本研究对发现新型的潜在的更高活性的橙酮类DRAK2抑制剂具有指导意义。 |
| 英文摘要: |
| In this article, the relationship between the chemical structure and biological activity of DRAK2 inhibitors of the aurone was investigated. With methods of comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA), 3D-QSAR models of 59 DRAK2 inhibitors were established and the structure-activity relationship was clarified. The internal and external validation parameters indicated that the generated 3D-QSAR models, including comparative molecular field analysis (CoMFA、q2=0.625、r2=0.811) and comparative molecular similarity indices analysis (CoMSIA、q2=0.62、r2=0.846), exhibited considerable prediction ability and significant statistical reliability. The consistency of the molecular docking experiments with the equipotential plots further demonstrated the reliability of the molecular simulations. The study contributes to the discovery of novel aurone analogues of DRAK2 inhibitors with potentially higher activity. |
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