Conformation of 1,4‐dihydropyridine — planar or boat‐like?

FEBS Letters

Cimiraglia, R.¹  Hofmann, H.-J.¹ 

[1] Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, I-56100 Pisa, Italy

关键词: NAD cofactor;    NADH cofactor;    Dihydropyridine;    Theoretical conformational analysis;   

DOI  :  10.1016/0014-5793(88)81026-3

学科分类：生物化学/生物物理

来源: John Wiley & Sons Ltd.

【 摘 要 】

The geometry of the 1,4-dihydropyridine molecule was completely optimized employing three different ab initio basis sets (6–31 G*, 4–31 G, STO—3G). The most reliable 6–31G* basis set provides a very flat boat conformation which may easily undergo defolding to a planar ring arrangement. This result is discussed with respect to enzymatic redox cofactors and the pharmacological activity of dihydropyridine calcium antagonists.

【 授权许可】

Unknown