[摘要]：The 5-HT1A and alpha(1)-receptor binding affinities of the arylpiperazinylthioalkyl derivatives have been quantitatively expressed in terms of topological and molecular features. The analysis revealed that a lower value of atomic composition based index (AAC), higher values of structural information content (SIC3) and topological charge index (GGI9) would be beneficial to the 5-HT1A receptor binding. For the alpha(1)-receptor binding affinity the higher values of topological charge index (GGI9) and atomic Sanderson electronegativities weighted descriptor (GATS3e) and more number of hydrogen atoms attached to sp or sp(3) hybridized carbon atoms in a molecular structure (H-047) would be favorable. The derived significant models may further be used to synthesize new potential and selective compounds. (C) 2010 Elsevier Masson SAS. All rights reserved.
