Abstract
Some dihydropyridazinones, which are known to be potent cardiotonic agents (inhibitors of phosphodiesterase enzyme), were studied theoretically. The geometries of the molecules were optimised using the MNDO molecular orbital method, and electric field mapping was performed using charge distributions obtained from a Mulliken population analysis. A good correlation was found between the electric field value near the oxygen atom at the indol-2-one end and the cardiotonic potency of the molecule. This result suggests that it is the oxygen atom that binds the enzyme, which supports an earlier proposal regarding the structure-activity relationship of these molecules.
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