A topological function based on spectral moments for predicting affinity toward A3 adenosine receptors.
The spectral moment descriptors have been applied to the study of affinity for A(3) adenosine receptors of 32 adenosine analogues. A model, able to describe more than 95% of the variance in the experimental activity, was developed with the use of the above-mentioned approach. The fragment contributions to the activity carried out show that the sulfonamido moiety at the N(6) position and hydrogen bonding play an important role in the interaction with the receptor.
González
Maykel Pérez
MP
Department of Organic Chemistry, Vigo University, C.P. 36200 Vigo, Spain. mpgonzalez76@yahoo.es
Terán
Carmen
C
Teijeira
Marta
M
D000241:Adenosine / Q000031:analogs & derivatives / Q000138:chemical synthesis / Q000737:chemistry* / Q000378:metabolism*; D000818:Animals; D016466:CHO Cells; D006224:Cricetinae; D006860:Hydrogen Bonding; D008024:Ligands; D015394:Molecular Structure; D043684:Receptor, Adenosine A3 / Q000378:metabolism*; D013329:Structure-Activity Relationship
D008024:Ligands; D043684:Receptor, Adenosine A3; D000241:Adenosine