NDLI: 3D-QSAR study of hallucinogenic phenylalkylamines by using CoMFA approach

Content Provider	Springer Nature Link
Author	Zhang, Zhuoyong An, Liying Hu, Wenxiang Xiang, Yuhong
Copyright Year	2006
Abstract	The three-dimensional quantitative structure–activity relationship (3D-QSAR) has been studied on 90 hallucinogenic phenylalkylamines by the comparative molecular field analysis (CoMFA). Two conformations were compared during the modeling. Conformation I referred to the amino group close to ring position 6 and conformation II related to the amino group trans to the phenyl ring. Satisfactory results were obtained by using both conformations. There were still differences between the two models. The model based on conformation I got better statistical results than the one about conformation II. And this may suggest that conformation I be preponderant when the hallucinogenic phenylalkylamines interact with the receptor. To further confirm the predictive capability of the CoMFA model, 18 compounds with conformation I were randomly selected as a test set and the remaining ones as training set. The best CoMFA model based on the training set had a cross-validation coefficient q $^{2}$ of 0.549 at five components and non cross-validation coefficient R $^{2}$ of 0.835, the standard error of estimation was 0.219. The model showed good predictive ability in the external test with a coefficient R pre 2 of 0.611. The CoMFA coefficient contour maps suggested that both steric and electrostatic interactions play an important role. The contributions from the steric and electrostatic fields were 0.450 and 0.550, respectively.
Starting Page	145
Ending Page	153
Page Count	9
File Format	PDF
ISSN	0920654X
Journal	Journal of Computer-Aided Molecular Design
Volume Number	21
Issue Number	4
e-ISSN	15734951
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2007-01-04
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	3D-QSAR Amphetamines CoMFA Hallucinogen Phenylethylamines Computer Applications in Chemistry Animal Anatomy / Morphology / Histology Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Drug Discovery Physical and Theoretical Chemistry Computer Science Applications

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4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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