N-ACYL DERIVATIVES OF ASPARTIC-ACID - PSYCHOTROPIC ACTIVITY-ELECTRON STRUCTURE RELATIONSHIP IN MOLECULES

The relation of psychostimulating and antidepressive activities of N-acyl derivatives of aspartic acid was examined to the electron molecule structure calculated by the quantum chemical technique MNDO in gas and in water by employing a pseudocontinual model of point-like dipoles. As the N-acylisubstituent of aspartic acid becomes longer along with the increased radius and surface area of the molecule in water, there is a decrease in the total dipole moment and the size of negative charges on the oxygen atoms of the two carboxyl groups, which correlates with a change in the magnitude of psychostimulating activity. The antidepressive effect of the compounds is related to the size of a negative charge on the nitrogen atom and the value of energy of the highest occupied molecular orbital, i. e. it is determined by the electron-donating capacity of agents.