%0 Journal Article
%T Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR) Studies
%A Xiaowu Dong
%A Yanming Wang
%A Tao Liu
%A Peng Wu
%A Jiadi Gao
%A Jianchao Xu
%A Bo Yang
%A Yongzhou Hu
%J Molecules
%D 2011
%I MDPI AG
%R 10.3390/molecules16108257
%X A series of 2-(2-diethylamino)-ethoxychalcone and 6-prenyl(or its isomers)-flavanones 10a,b and 11a¨Cg were synthesized and evaluated for their vasorelaxant activities against rat aorta rings pretreated with 1 ¦ÌM phenylephrine (PE). Several compounds showed potent vasorelaxant activities. Compound 10a (EC50 = 7.6 ¦ÌM, Emax = 93.1%), the most potent one, would be a promising structural template for development of novel and more efficient vasodilators. Further, 2D-QSAR analysis of compounds 10a,b and 11c-e as well as thirty previously synthesized flavonoids 1-3 and 12-38 using Enhanced Replacement Method-Multiple Linear Regression (ERM-MLR) was further performed based on an optimal set of molecular descriptors (H5m, SIC2, DISPe, Mor03u and L3m), leading to a reliable model with good predictive ability (Rtrain2 = 0.839, Qloo2 = 0.733 and Rtest2 = 0.804). The results provide good insights into the structure- activity relationships of the target compounds.
%K flavonoids
%K molecular descriptors
%K vasorelaxant agents
%K qsar
%K erm-mlr
%U http://www.mdpi.com/1420-3049/16/10/8257