...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of biochemical and molecular toxicology >Molecular docking and two-dimensional quantitative structure-activity relationship studies of synthetic flavonoids on horseradish peroxidase compounds (I, II, and III)
【24h】

Molecular docking and two-dimensional quantitative structure-activity relationship studies of synthetic flavonoids on horseradish peroxidase compounds (I, II, and III)

机译：辣根过氧化物酶化合物（I，II和III）的合成黄酮的分子对接与二维定量结构 - 活性关系

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

摘要

For the first time, the enzymatic inhibition activity of 13 synthetic flavonoids was assessed by quantitative structure-activity relationship (QSAR) modeling and molecular docking with the three states of the enzyme horseradish peroxidase (HRP). The results show that apigenin, quercetin, kaempferol, fisetin, tricetin, and luteolin exerted a high competitive inhibition on HRP (Ki between 0.14 and 1.74 mM) compared with other flavonoids. The QSAR model of enzymatic activity (R-2 = 0.95, RMSE = 5.48) showed that Ghose-Crippen octanol-water partition coefficient (Alog P) and lowest unoccupied molecular orbital's energy (epsilon(lumo)) correlated with 0.65 and 0.17, respectively, with Ki values. According to the docking results using Molegro Virtual Docker program, all the flavonoids have shown great binding affinity towards peroxidase. Apigenin has the largest MolDock score in the three states of HRP noting an increased affinity of these flavonoids between compound I and compound II by 2.26%. However, these affinities strongly decrease between compound II and compound III by 28.43% especially for luteolin whose MolDock score decreased by 74.7%. With the results of docking, the affinities of the flavonoids tested and translated by their Ki values are much more presentative of the inhibition of the first reaction states of HRP because their inhibitory effect is important.
机译：首次，通过定量的结构 - 活性关系（QSAR）建模和分子对接，与酶辣根过氧化物酶（HRP）的三种状态进行分子对接，评估13种合成黄酮类化合物的酶抑制活性。结果表明，与其他黄酮酸相比，Apigenin，槲皮素，Kaempferol，Fisetin，Tricetin和Luteolin对HRP（ki至1.74mm之间的ki之间的高竞争性抑制。酶活性的QSAR模型（​​R-2 = 0.95，RMSE = 5.48）表明，重庆克莱斯辛醇 - 水分配系数（ALOG P）和最低的未占用的分子轨道能量（ε（LUMO）分别与0.65和0.17相关，有ki值。根据使用MOLEGRO虚拟DOCKER程序的对接结果，所有黄酮类化合物对过氧化物酶表示具有很大的结合亲和力。 Apigenin在HRP的三种状态下具有最大的摩托车分数，注明化合物I和化合物II之间这些黄酮类化合物的含量增加2.26％。然而，这些亲和力在化合物II和化合物III之间强烈降低了28.43％，特别是对于摩托诺林，其摩托诺尔分数减少了74.7％。随着对接的结果，由其Ki值测试和翻译的类黄酮的亲和力更重要地呈现HRP的第一反应状态，因为它们的抑制作用是重要的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
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