Theoretical study of some verapamil derivatives

Abstract

ABSTRACT:A theoretical study of some sulfur-containing analogues of verapamil was performed using the AM1 Hamiltonian, together with the SM5.4A solvation model. Lipophilicity and the tendency of H-bond formation of these drugs were previously correlated with their biologic activity. In the present work they were described theoretically in terms of the calculated energy of solvation and the electrostatic potential on the sulfur and nitrogen atoms, respectively. Experimental data such as the highperformance liquid chromatography (HPLC) retention time were correlated with the calculated solvation energy.