THEORETICAL-STUDY OF POSSIBLE CHOLINERGIC SUBSTANCES BY MEANS OF QUANTUM AND MOLECULAR MECHANICS CALCULATIONS

Citation
C. Navajas et al., THEORETICAL-STUDY OF POSSIBLE CHOLINERGIC SUBSTANCES BY MEANS OF QUANTUM AND MOLECULAR MECHANICS CALCULATIONS, Journal of molecular structure. Theochem, 362(1), 1996, pp. 133-140
Citations number
24
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
362
Issue
1
Year of publication
1996
Pages
133 - 140
Database
ISI
SICI code
0166-1280(1996)362:1<133:TOPCSB>2.0.ZU;2-I
Abstract
In the present paper we have used different approaches to characterize the structures of some compounds related to triacetonamine chlorhydra te (Vincubine), which has properties that are indicative of anticholin ergic action. By means of comparisons with well established cholinergi c/anticholinergic substances and by using methods from quantum and mol ecular mechanics, we have tried to define which type of actions our co mpounds should have. The docking of Vincubine with supposed theoretica l sites of the cholinergic receptors is also developed and the results analyzed using the widest possible view.