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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Structural Studies on Monofluorinated Derivatives of the Phytohormone Indole-3-acetic Acid (Auxin)
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Structural Studies on Monofluorinated Derivatives of the Phytohormone Indole-3-acetic Acid (Auxin)

机译：植物激素吲哚-3-乙酸（Auxin）的单氟化衍生物的结构研究

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摘要

As part of the molecular recognition studies on the phytohormone indole-3-acetic acid (IAA) a series of fluorinated IAA's has been examined. The phenyl ring substitution at positions 4, 5, 6 and 7 resulted in four compounds, which were analyzed. Structure-activity correlation includes the analysis of their molecular conformations, based on the X-ray diffraction and computational chemistry results, and bioactivity determinations in the Avena coleoptile and the Pisum sativum stem straight-growth tests, lipophilicity and UV absorbance. The conformations of monofluorinated IAA's and a free hormone are defined by rotations about two bonds: one describes the relative orientation of a side chain towards the indole plane and the second the orientation of the carboxylic group. The results of X-ray structure analysis revealed the folded shape of the molecules in all compounds studied. Molecular mechanics and dynamics located the folded conformation as the local minimum, but failed to detect the planar conformation as one of the local minima, which according to ab initio results on IAA and 4-C1-IAA could also be possible.
机译：作为对植物激素吲哚-3-乙酸（IAA）的分子识别研究的一部分，已经研究了一系列氟化的IAA。在4、5、6和7位上的苯环取代产生了四种化合物，对其进行了分析。结构活性相关性包括基于X射线衍射和计算化学结果的分子构象分析，以及Avena胚芽鞘和Pisum sativum茎直生长试验中的生物活性测定，亲脂性和UV吸收率。单氟IAA和游离激素的构象由绕两个键的旋转定义：一个描述侧链朝吲哚平面的相对取向，第二个描述羧基的取向。 X射线结构分析的结果显示了所有研究的化合物中分子的折叠形状。分子力学和动力学将折叠构象定位为局部最小值，但未能将平面构象检测为局部最小值之一，根据从头开始的结果，对IAA和4-C1-IAA也是可能的。

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