Theoretical Investigations on Antimuscarinic Ethylthio and Ethoxy Derivatives of Adiphenine and 4‐DAMP

Abstract

AbstractThe unexpected differences in biological activity of some sulfurated muscarinic antagonists, compared to their oxygenated analogues, is explained using theoretical methods based on molecular mechanics and molecular orbital calculations. Interaction energies calculated for both types of ligands with a receptor model (M1) show that binding is more favourable for the sulfurated than the oxygenated molecules. This can be explained with the different geometrical and electronical properties (but not conformational) of the molecules.