Conformational flexibility of the 1,4-dihydropyridine ring in calcium channel agonists and antagonists molecules |
| |
Authors: | Oleg V. Shishkin |
| |
Affiliation: | A.N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences, 28 Vavilov str., Moscow, GSP-1, 117813, Russia |
| |
Abstract: | Conformational flexibility of the 1,4-dihydropyridine ring in 4-aryl derivatives of the 2,6-dimethyl-3,5-dicarbmethoxy-1,4-dihydropyridine has been studied using the MM3 molecular mechanics method. Change of the C=C---C---C= endocyclic torsion angle of dihydrocycle in the range of 35° entails an increase of energy less than 1 kcal mol−1. The energy levels below 99% of the molecular population for each molecule were estimated. The interval of the torsion angle change for these regions is about 60°. |
| |
Keywords: | Conformational flexibility Azyl derivative 1,4-dihydropyridine Molecular mechanics |
本文献已被 ScienceDirect 等数据库收录! |
|