Quantum chemical structure-activity relationships on β-carbolines as natural monoamine oxidase inhibitors

The electron density and the molecular electrostatic potential of the β-carbolines are studied using ab initioSTO-3G wave functions. The analysis was done from the point of view of a previous model built with monoamine oxidase substrates and irreversible inhibitors. The results confirm the usefulness of the model and make it possible to propose new precision to the molecular electrostatic potential patterns needed to have monoamine oxidase inhibitory activity.