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Title 

Triazoloquinazolines as human A3 adenosine receptor antagonists: a QSAR study

Authors 

Dooil KimS I HongDae Sil Lee

Publisher 

MDPI AG

Issue Date 

2006

Citation 

International Journal of Molecular Sciences, vol. 7, no. 11, pp. 485-496

Keywords 

human A3 receptorQSARtriazoloquinazoline adenosine antagonistadenosine A3 receptoradenosine A3 receptor antagonisttriazoloquinazoline derivativedrug activityparameterphysical chemistryquantitative structure activity relation

Abstract 

Multiple linear regression analysis was performed on the quantitative structure-activity relationships (QSAR) of the triazoloquinazoline adenosine antagonists for human A3 receptors. The data set used for the QSAR analysis encompassed the activities of 33 triazoloquinazoline derivatives and 72 physicochemical descriptors. A template molecule was derived using the known molecular structure for one of the compounds when bound to the human A 2B receptor, in which the amide bond was in a cis-conformation. All the test compounds were aligned to the template molecule. In order to identify a reasonable QSAR equation to describe the data set, we developed a multiple linear regression program that examined every possible combination of descriptors. The QSAR equation derived from this analysis indicates that the spatial and electronic effects is greater than that of hydrophobic effects in binding of the antagonists to the human A3 receptor. It also predicts that a large sterimol length parameter is advantageous to activity, whereas large sterimol width parameters and fractional positive partial surface areas are nonadvatageous.

ISSN 

1422-0067

Link 

http://dx.doi.org/10.3390/i7110485

Appears in Collections

1. Journal Articles > Journal Articles

Registered Date

2019-05-02


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