Duchowicz Pablo R, Vitale Martín G, Castro Eduardo A, Autino Juan C, Romanelli Gustavo P, Bennardi Daniel O
Research Institute of Theoretical and Applied Physical Chemistry (INIFTA), Theoretical Chemistry Division, Chemistry Department, La Plata National University, Diag. 113 y 64, Suc. 4, C.C. 16, La Plata 1900, Argentina.
Eur J Med Chem. 2008 Aug;43(8):1593-602. doi: 10.1016/j.ejmech.2007.11.009. Epub 2007 Nov 22.
Experimentally assigned values to binding affinity constants of flavonoid ligands towards the benzodiazepine site of the GABA(A) receptor complex were compiled from several publications, and enabled to perform a predictive analysis based on Quantitative Structure-Activity Relationships (QSAR). The best linear model established on 78 molecular structures incorporated four molecular descriptors, selected from more than a thousand of geometrical, topological, quantum-mechanical and electronic types of descriptors and calculated by Dragon software. An application of this QSAR equation was performed by estimating the binding affinities for some newly synthesized flavonoids displaying 2-,7-substitutions in the benzopyrane backbone which still do not have experimentally measured potencies.
从多篇出版物中收集了黄酮类配体与GABA(A)受体复合物苯二氮䓬位点结合亲和力常数的实验赋值，并基于定量构效关系（QSAR）进行了预测分析。在78个分子结构上建立的最佳线性模型纳入了四个分子描述符，这些描述符是从一千多种几何、拓扑、量子力学和电子类型的描述符中挑选出来的，并通过Dragon软件计算得出。通过估算一些新合成的在苯并吡喃主链上具有2,7-取代基且尚无实验测定效力的黄酮类化合物的结合亲和力，应用了该QSAR方程。
