Li_2013_J.Mol.Graph.Model_41C_61

Reference

Title : 3D-QSAR studies of azaoxoisoaporphine, oxoaporphine, and oxoisoaporphine derivatives as anti-AChE and anti-AD agents by the CoMFA method - Li_2013_J.Mol.Graph.Model_41C_61
Author(s) : Li YP , Weng X , Ning FX , Ou JB , Hou JQ , Luo HB , Li D , Huang ZS , Huang SL , Gu LQ
Ref : J Mol Graph Model , 41C :61 , 2013
Abstract :

In the present study, a series of novel azaoxoisoaporphine derivatives were reported and their inhibitory activities toward acetylcholinesterase (AChE), butyrylcholinesterase (BCHE), and Abeta aggregation were evaluated. The new compounds remained high inhibitory potency on Abeta aggregation, with inhibitory activity from 29.42% to 89.63% at a concentration of 10muM, but had no action on AChE or BCHE, which was very different from our previously reported oxoaporphine and oxoisoaporphine derivatives. By 3D-QSAR studies, we constructed a reliable CoMFA model (q2=0.856 and r2=0.986) based on the inhibitory activities toward AChE and discovered key information on structure and anti-AChE activities among the azaoxoisoaporphine, oxoaporphine, and oxoisoaporphine derivatives. The model was further confirmed by the test-set validation (q2=0.873, r2=0.937, and slope k=0.902) and Y-randomization examination. The statistically significant and physically meaningful 3D-QSAR/CoMFA model provided better insight into understanding the inhibitory behaviors of those chemicals, which may provide useful information for the rational molecular design of azaoxoisoaporphine derivatives anti-AChE and anti-AD agents.

PubMedSearch : Li_2013_J.Mol.Graph.Model_41C_61
PubMedID: 23500628

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Citations formats

Li YP, Weng X, Ning FX, Ou JB, Hou JQ, Luo HB, Li D, Huang ZS, Huang SL, Gu LQ (2013)
3D-QSAR studies of azaoxoisoaporphine, oxoaporphine, and oxoisoaporphine derivatives as anti-AChE and anti-AD agents by the CoMFA method
J Mol Graph Model 41C :61

Li YP, Weng X, Ning FX, Ou JB, Hou JQ, Luo HB, Li D, Huang ZS, Huang SL, Gu LQ (2013)
J Mol Graph Model 41C :61