TITLE

Flavonoids as Vasorelaxant Agents: Synthesis, Biological Evaluation and Quantitative Structure Activities Relationship (QSAR) Studies

AUTHOR(S)
Xiaowu Dong; Yanming Wang; Tao Liu; Peng Wu; Jiadi Gao; Jianchao Xu; Bo Yang; Yongzhou Hu
PUB. DATE
October 2011
SOURCE
Molecules;Oct2011, Vol. 16 Issue 10, p8257
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
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.
ACCESSION #
68633631

 

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