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Molecular surface electrostatic potentials of anticonvulsant drugs

✍ Scribed by Jane S. Murray; Fakher Abu-Awwad; Peter Politzer; Leslie C. Wilson; Allan S. Troupin; Ryan E. Wall

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 421 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:6<1137::aid-qua3>3.0.co;2-0

No coin nor oath required. For personal study only.

✦ Synopsis

The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86r6-31G* procedure, using HFrSTO-3G*optimized geometries. Analysis of several statistically based properties of the surface potentials indicates that the negative regions are of primary importance and that an optimum intermediate level of local polarity, or internal charge separation, is required.

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