QSAR Study on Binding Affinity of PATs (Rodenticides) to the [³H]-Mepyramine-Labelled H₁ Receptor In Rat and Guinea Pig Brain

Abstract

The binding of a series of PAT analogues (rodenticides) to the [³H]-mepyramine-labelled H₁ receptor in rat and guinea pig brain was investigated topologically using negentropy (N), molecular redundancy (MRI), first-order molecular connectivity (¹X _v ), Wiener (W), and Szeged (Sz) indices. Multiple regression analyses showed that MRI provided excellent results upon introduction of indicator parameters. Predictive ability of the proposed models was discussed using cross-validation parameters.

Key Words:

• Topological modelling
• Binding in rat and guinea pig
• H₁ receptors
• QSAR
• 1-Phenyl-3-aminotetralines
• Wiener index
• Szeged index
• Regression analysis