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
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.