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Triazoloquinazolines as Human A3 Adenosine Receptor Antagonists: A QSAR Study
Systems Microbiology Research Center, KRIBB, Daejeon 305-806, Korea
Department of Biomicrosystem Technology, Korea University, Seoul 136-701, Korea
Department of Chemical and Biological Engineering, Korea University, Seoul 136-701, Korea
* Authors to whom correspondence should be addressed.
Received: 11 October 2006; Accepted: 3 November 2006 / Published: 15 November 2006
Abstract: Multiple linear regression analysis was performed on the quantitative structure-activity relationships (QSAR) of the triazoloquinazoline adenosine antagonists for human A3receptors. The data set used for the QSAR analysis encompassed the activities of 33triazoloquinazoline derivatives and 72 physicochemical descriptors. A template moleculewas derived using the known molecular structure for one of the compounds when bound tothe human A2B receptor, in which the amide bond was in a cis-conformation. All the testcompounds were aligned to the template molecule. In order to identify a reasonable QSARequation to describe the data set, we developed a multiple linear regression program thatexamined every possible combination of descriptors. The QSAR equation derived from thisanalysis indicates that the spatial and electronic effects is greater than that of hydrophobiceffects in binding of the antagonists to the human A3 receptor. It also predicts that a largesterimol length parameter is advantageous to activity, whereas large sterimol widthparameters and fractional positive partial surface areas are nonadvatageous.
Keywords: QSAR; triazoloquinazoline adenosine antagonist; human A3 receptor.
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Kim, D.; Hong, S.-I.; Lee, D.-S. Triazoloquinazolines as Human A3 Adenosine Receptor Antagonists: A QSAR Study. Int. J. Mol. Sci. 2006, 7, 485-496.
Kim D, Hong S-I, Lee D-S. Triazoloquinazolines as Human A3 Adenosine Receptor Antagonists: A QSAR Study. International Journal of Molecular Sciences. 2006; 7(11):485-496.
Kim, Dooil; Hong, Suk-In; Lee, Dae-Sil. 2006. "Triazoloquinazolines as Human A3 Adenosine Receptor Antagonists: A QSAR Study." Int. J. Mol. Sci. 7, no. 11: 485-496.