Department of Chemistry, Federal University of Viçosa, Avenida P. H. Rolfs, CEP 36570-000, Viçosa, MG, Brazil.
Pest Manag Sci. 2010 Feb;66(2):196-202. doi: 10.1002/ps.1855.
A statistical model, built using the CODESSA software package, was developed to describe the relationship between the structure of nostoclide derivatives and their ability to interfere with the electron transport chain in the Hill reaction.
A QSAR treatment was carried out on a series of compounds designed using the naturally occurring toxin nostoclides to correlate molecular descriptors with their in vitro biological activity (the ability to interfere with light-driven reduction of ferricyanide by isolated spinach chloroplast thylakoid membranes). The treatment using the CODESSA software package resulted in a three-parameter model with n = 19, R(2) = 0.83, F = 23.8 and R(2) (cv) = 0.72. In the proposed model, the Image of Onsager Kirkwood solvation energy, which gives a measure of the polarity of a given compound, is the most important descriptor. The model was internally validated.
The results obtained in this study indicate that polarity, as expressed by the dipole moment, is the most relevant molecular property determining efficiency of photosynthetic inhibitory activity.
使用 CODESSA 软件包构建的统计模型，用于描述 nostoclide 衍生物的结构与其在希尔反应中干扰电子传递链能力之间的关系。
对一系列使用天然毒素 nostoclide 设计的化合物进行了定量构效关系（QSAR）处理，以将分子描述符与其体外生物活性（干扰分离的菠菜叶绿体类囊体膜中光驱动的铁氰化物还原的能力）相关联。使用 CODESSA 软件包进行的处理导致具有 n = 19、R² = 0.83、F = 23.8 和 R²（cv）= 0.72 的三参数模型。在所提出的模型中，Onsager Kirkwood 溶剂化能量的图像是最重要的描述符，它给出了给定化合物极性的度量。该模型经过了内部验证。
本研究的结果表明，极性（由偶极矩表示）是决定光合作用抑制活性效率的最相关分子特性。
