Current trends in quantitative structure activity relationships on FXa inhibitors: evaluation and comparative analysis.
This article evaluates the quantitative structure activity relationships of FXa inhibitors, using the C-QSAR program of Biobyte. Diaryloxypyridines, aminophenols, biaryl isoxazoline derivatives, 1,2-dibenzamidobenzenes, 3-amidinophenylalanine derivatives, benzoxazinones, naphthoanilides, tetrazoles, glucolic and mandelic acid derivatives were included in this survey. Clog P plays a significant role in the QSAR, especially as hydrophilicity. In the most of the cases, CMR/MR molar refractivity as well as sterimol parameters (B5 and L) are important. Electronic effects with the exception of the Hammett's constant sigmam, are not found to govern the biological activity. Es was found to be important indicator variables were used after the best model was found to account for the usual structural features.
Kontogiorgis
Christos A
CA
Department of Pharmaceutical Chemistry, School of Pharmacy, Aristotle University of Thessaloniki, 54124 Thessaloniki, Greece.
Hadjipavlou-Litina
Dimitra
D
D000465:Algorithms; D000925:Anticoagulants / Q000737:chemistry* / Q000494:pharmacology*; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D065427:Factor Xa Inhibitors; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
D000925:Anticoagulants; D004791:Enzyme Inhibitors; D065427:Factor Xa Inhibitors