Next Article in Journal
Application of Chromatographic and Electrophoretic Methods for the Analysis of Imidazolium and Pyridinium Cations as Used in Ionic Liquids
Previous Article in Journal
Full Analytic Progress Curves of Enzymic Reactions in Vitro
Article

Triazoloquinazolines as Human A3 Adenosine Receptor Antagonists: A QSAR Study

by 1,*, 2 and 1,*
1
Systems Microbiology Research Center, KRIBB, Daejeon 305-806, Korea
2
Department of Biomicrosystem Technology, Korea University, Seoul 136-701, Korea
3
Department of Chemical and Biological Engineering, Korea University, Seoul 136-701, Korea
*
Authors to whom correspondence should be addressed.
Int. J. Mol. Sci. 2006, 7(11), 485-496; https://0-doi-org.brum.beds.ac.uk/10.3390/i7110485
Received: 11 October 2006 / Accepted: 3 November 2006 / Published: 15 November 2006
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. View Full-Text
Keywords: QSAR; triazoloquinazoline adenosine antagonist; human A3 receptor. QSAR; triazoloquinazoline adenosine antagonist; human A3 receptor.
Show Figures

Figure 1

MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i7110485

AMA Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i7110485

Chicago/Turabian Style

Kim, Dooil, Suk-In Hong, and Dae-Sil Lee. 2006. "Triazoloquinazolines as Human A3 Adenosine Receptor Antagonists: A QSAR Study" International Journal of Molecular Sciences 7, no. 11: 485-496. https://0-doi-org.brum.beds.ac.uk/10.3390/i7110485

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop