Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
复制标题
DOI：
10.1016/j.phytochem.2006.10.006
复制
发表时间：
2007-01-01
期刊：
影响因子：
3.8
通讯作者：
Reinard, Thomas
中科院分区：
文献类型：
--
作者：
Ferro, Noel;Bultinck, Patrick;Reinard, Thomas
生长素样分子的从头优化支持的计算生物统计方法，被用来寻找量子化学变量和新鲜的生物测定的数据之间的生物意义的关系。研究表明，类生长素识别需要不同的分子组装状态。我们认为羧基不是解释生物生长素样行为的决定因素。生物效应主要取决于环系统的化学条件。通过对分子量子相似性度量的统计分组分析来发现活性分子（量子对象）的目的通过生物活性测定来验证。接下来，这种方法导致了一种非羧基化的活性生长素样分子（2，6-二溴苯酚）的发现。这是第一个出版物的生长素样分子的结构活性关系，这依赖于高度标准化的生物测定不同的生长素平行筛选，以及分析多维缩放。(c)2006爱思唯尔有限公司保留所有权利。
An computational-biostatistical approach, supported by ab initio optimizations of auxin-like molecules, was used to find biologically meaningful relationships between quantum chemical variables and fresh bioassay's data. It is proven that the auxin-like recognition requires different molecular assembling states. We suggest that the carboxyl group is not the determining factor in explaining the biological auxin-like conduct. The biological effects depends essentially on the chemical condition of the ring system. The aim to find active molecules (quantum objects) via statistical grouping-analysis of molecular quantum similarity measures was verified by bioactivity assays. Next, this approach led to the discovery of a non-carboxylated active auxin-like molecule (2,6-dibromo-phenol). This is the first publication on structure activity relationship of auxin-like molecules, which relies on highly standardized bioassays of different auxins screened in parallel as well as analysed by multi-dimensional scaling. (c) 2006 Elsevier Ltd. All rights reserved.