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- Title
Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR) Studies.
- Authors
Xiaowu Dong; Yanming Wang; Tao Liu; Peng Wu; Jiadi Gao; Jianchao Xu; Bo Yang; Yongzhou Hu
- Abstract
A series of 2-(2-diethylamino)-ethoxychalcone and 6-prenyl(or its isomers)-flavanones 10a,b and 11a-g were synthesized and evaluated for their vasorelaxant activities against rat aorta rings pretreated with 1 μM phenylephrine (PE). Several compounds showed potent vasorelaxant activities. Compound 10a (EC50 = 7.6 μM, 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 structureactivity relationships of the target compounds.
- Subjects
FLAVONOIDS; QSAR models; PHENYLEPHRINE; VASODILATORS; DIETHYLAMINE; ISOMERS
- Publication
Molecules, 2011, Vol 16, Issue 10, p8257
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules16108257