COMPUTER-ASSISTED CLASSES ON MEDICINAL CHEMISTRY OF NEUROLEPTICS

The purpose of this study is elaboration of computer-assisted classes for pharmacy students on medicinal chemistry and molecular pharmacology of neuroleptics and gathering of students' feedback on such a didactic approach. The neuroleptics or antypsychotics are a group of drugs used for the treatment of psychosis, in particular in schizophrenia and the manic phase of bipolar disorder. According to the chemical classification, the following main groups of neuroleptics can be distinguished: tricyclic neuroleptics (phenothiazine, thioxanthene and dibenzoepine derivatives), derivatives of buthyrophenone, diphenylbutylpiperidine, indole and benzamide. Pharmacologically they can be divided into typical and atypical, taking into account the ratio of their affinity to the dopamine D2 and the serotonin 5-HT2A receptors. The presented computer-assisted classes were designed by taking into account the common problems which many students encounter when they learn medicinal chemistry.The classes make use of free software and freely available web services only and consist of the following steps:(1) molecular modeling of selected neuroleptics on the level of semi-empirical AM1 method with VegaZZ;(2) discussion of the structural features of neuroleptics that affects their pharmacological profile;(3) homology modeling of dopamine D2 receptor with SWISS-MODEL;(4) molecular docking of selected neuroleptics to the models of dopamine D2 receptor with PatchDock. The classes were highly approved by students and may be utilized in education of pharmacy and chemistry but also biology and medicine students.