Abstract
The optimization of the anticonvulsant activity of dihydropyridine calcium channel blockers (DHPs) requires suitable structure-activity studies, which in turn require reliable methods of conformational analysis. The utility of AM1, MNDO, and PM3 as methods of conformational analysis for the DHPs was critically assessed. Eighteen DHPs were fully optimized using AM1, MNDO, and PM3, and the results were compared with crystal geometries. AM1 was best suited to the modelling of DHP geometries, based on root mean square fit analysis and the treatment of specific functional groups. The performance of the three techniques was related to the corrective term of the core repulsion function of the semiempirical hamiltonians.
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