Topological descriptors in modeling the agonistic activity of human A3 adenosine receptor ligands: The derivatives of 2-chloro-N6-substituted-4′-thioadenosine-5′-uronamide

The human A3 adenosine receptor agonistic activity of 2-chloro-N6-substituted-4′-thioadenosine-5′-uronamides has been quantitatively analyzed in terms of topological 0D-, 1D- and 2D-descriptors based on molecular graph theory using Combinatorial Protocol in Multiple Linear Regression (CP-MLR). The models developed and the participating descriptors suggest that the substituent groups hold scope for further modification in the optimization of activity.