Abstract
The 5-HT 1A and α 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-HT 1A receptor binding. For the α 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.
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