MOLECULAR-SURFACE ELECTROSTATIC POTENTIALS OF ANTICONVULSANT DRUGS

The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the o bjective of identifying common features that may be related to their a ctivities. The calculations were carried out with the density function al B3P86/6-31G procedure, using HF/STO-3G*-optimized geometries. Anal ysis of several statistically based properties of the surface potentia ls indicates that the negative regions are of primary importance and t hat an optimum intermediate level of local polarity, or internal charg e separation, is required. (C) 1948 John Wiley & Sons, Inc.