Abstract
Force field and semiempirical MO calculations were used to investigate the conformational features (dihydropyridine ring puckering, inter-ring and side-chain dihedral angles) of a group of 4-aryl substituted dihydropyridine calcium-channel antagonists. The considered compounds were studied both in vacuo and in water (simulated with the Cosmo approach). For derivatives bearing a basic side chain the corresponding protonated structures were also submitted to MO calculations. The investigation highlighted the conformational flexibility of the dihydropyridine derivatives, the Δ H f of the most stable uncharged conformers of each compound lying in a range of 2–7 kcal·mol −1.
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