Conformational analysis of 4-aryl-dihydropyrimidine calcium channel modulators. A comparison of ab initio, semiempirical and X-ray crystallographic studies

Article abstract of DOI:10.1016/S0040-4020(97)00022-7

The conformational features of 4-aryl-dihydropyrimidine calcium channel modulators were investigated by computational and X-ray crystallographic studies. The geometries of dihydropyrimidines 8-11 were fully optimized using ab initio (HF/3-21G) and semiempirical (AM1, AM1/MM, PM3, PM3/MM) methods, and rotational barriers for important functional groups determined. All computational treatments predict the lowest energy conformation to be identical with the recently proposed receptor-bound geometry.