Title of article :
CoMFA and CoMSIA 3D QSAR analysis on N1-arylsulfonylindole compounds as 5-HT6 antagonists Original Research Article
Author/Authors :
Munikumar Reddy Doddareddy، نويسنده , , Yong Seo Cho، نويسنده , , Hun Yeong Koh، نويسنده , , Ae Nim Pae، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2004
Pages :
9
From page :
3977
To page :
3985
Abstract :
Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) three-dimensional quantitative structure–activity relationship (3D-QSAR) studies were conducted on a series of N1-arylsulfonylindole compounds as 5-HT6 antagonists. Evaluation of 20 compounds served to establish the models. The lowest energy conformer of compound 1 obtained from random search was used as template for alignment. The best predictions were obtained with CoMFA standard model (q2=0.643, r2=0.939) and with CoMSIA combined steric, electrostatic, hydrophobic, and hydrogen bond acceptor fields (q2=0.584, r2=0.902). Both the models were validated by an external test set of eight compounds giving satisfactory predictive r2 values of 0.604 and 0.654, respectively. The information obtained from CoMFA and CoMSIA 3D contour maps can be used for further design of specific 5-HT6 antagonists.
Keywords :
QSAR , CoMSIA , 5-HT6 antagonists , CoMFA
Journal title :
Bioorganic and Medicinal Chemistry
Serial Year :
2004
Journal title :
Bioorganic and Medicinal Chemistry
Record number :
1303178
Link To Document :
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