Chemistry Department, National University of Uzbekistan named after Mirzo Ulugbek, Vuzgorodok, Tashkent 700174, Uzbekistan; Institute of Chemistry of Plant Substances, Kh. Abdullaev Str. 77, Tashkent 700170, Uzbekistan.
Environ Toxicol Pharmacol. 2008 May;25(3):310-20. doi: 10.1016/j.etap.2007.10.035. Epub 2007 Nov 17.
Large series of Aconitum and Delphinium alkaloids have been investigated by means of QSAR analysis. Descriptors related to "drug-likeness" of molecules were selected to discriminate between "drugs" and "non-drugs" amongst diterpenoid alkaloids of interest. A usefulness of such approach has been assessed and it proved to give reliable results on whether a particular diterpenoid alkaloid is likely to be either poison or drug. A number of QSAR models with "drug-likeness" descriptors have also been obtained and discussed in terms of their relativity to the mode of toxic action exhibited by the alkaloids. The QSAR models were obtained with r value in the range 0.69-0.94. The q(2) (cross validation of r(2)) values also confirm the statistical significance of our models.
通过 QSAR 分析研究了大量的乌头碱和飞燕草生物碱。选择与分子“类药性”相关的描述符，以区分感兴趣的二萜生物碱中的“药物”和“非药物”。已经评估了这种方法的有用性，并且它被证明可以可靠地预测特定的二萜生物碱是否可能是毒药或药物。还获得了一些具有“类药性”描述符的 QSAR 模型，并根据它们与生物碱表现出的毒性作用模式的相关性进行了讨论。QSAR 模型的 r 值范围为 0.69-0.94。q(2)（r(2)的交叉验证）值也证实了我们模型的统计学意义。
