BCUT descriptors to predicting affinity toward A3 adenosine receptors.
The BCUT descriptors have been applied to the study of the A(3) adenosine receptor agonist effect of 32 adenosine analogues. A model, able to describe more than 80% of the variance in the experimental activity was developed with the use of the above-mentioned approach. Four different approaches (topological, Galvez topological charges indexes, Randić molecular profiles, and geometrical descriptors) failed to give satisfactory models for this property with the same number of variables in the equation. Although statistically significant models were derived containing descriptors other than BCUT, the best fitted model was still found with these descriptors.
Service Unit, Experimental Sugar Cane Station "Villa Clara-Cienfuegos", Ranchuelo, Villa Clara, C.P. 53100, Cuba. mpgonzalez76@yahoo.es
Maykel Pérez
MP
González
Carmen
C
Terán
Marta
M
Teijeira
Pedro
P
Besada
Maria J
MJ
González-Moa
D000241:Adenosine / Q000031:analogs & derivatives / Q000494:pharmacology*; D058909:Adenosine A3 Receptor Agonists; D000818:Animals; D020650:Combinatorial Chemistry Techniques; D019295:Computational Biology / Q000379:methods; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D043684:Receptor, Adenosine A3 / Q000737:chemistry / Q000378:metabolism*
D058909:Adenosine A3 Receptor Agonists; D043684:Receptor, Adenosine A3; D000241:Adenosine