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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. June 2002, Volume 1, Number 6, 300-309

Quantitative-Structure Activity Relationships on Thromboxane Receptor Antagonists
Dimitra Hadjipavlou-Litina and Christos A. Kontogiorgis
Internet Electron. J. Mol. Des. 2002, 1, 300-309

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Abstract:
TXA2 is an unstable metabolite of arachidonic acid and a potent inducer of platelet aggregation, vasoconstriction and bronchoconstriction. TXA2 receptor antagonists are effective for the treatment of circulatory disorders, angina and stroke. Some heptenoic acids synthesized as novel TXA2 receptor antagonists were collected from the literature. For them, quantitative structure-activity relationships study were determined in order to provide a simple description of the physicochemical parameters which are involved in the (±)-(5Z)-7-[3-endo-[(phenylsulfonyl)amino]bicyclo[2.2.1]hept-2- exo-yl]heptenoic acids TXA2 receptor site of action. The analysis was done by using the C-QSAR suite of programs (Biobyte). The evaluation of the quantitative structure-activity relationships (QSAR) revealed that the primary physicochemical feature influencing the in vitro TXA2 receptor antagonists is the overall molar refractivity (CMR) of the molecule. The Swain-Lupton factor F was found to be also significant. A significant parabolic correlation was observed between the CMR of the studied compounds and the in vitro inhibition of the aggregation of washed platelets. The QSAR study also demonstrated that the inhibitory activity is affected by the Sterimol minimum width B1.

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