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

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.