<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Agnieszka A.  Kaczor</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">COMPUTER-ASSISTED CLASSES ON MEDICINAL CHEMISTRY OF BARBITURATES AND THIOBARBITURATES</style></title><secondary-title><style face="normal" font="default" size="100%">Problems of Education in the 21st Century</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">computer-assisted classes</style></keyword><keyword><style  face="normal" font="default" size="100%">ICT</style></keyword><keyword><style  face="normal" font="default" size="100%">improving classroom teaching</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">April/2011</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://journals.indexcopernicus.com/abstract.php?icid=939899</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">28</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">The purpose of this study is elaboration of computer classes for pharmacy or chemistry students on ADMET parameters of barbiturates and thiobarbiturates in the context of their molecular structure and gathering students’ feedback on the classes. Barbiturates and thiobarbiturates are derivatives of barbituric acid and thiobarbituric acid, respectively. These drugs, depending on clear differences in their structure, exert a variety of effects on the central nervous system, ranging from mild sedation to total anesthesia. Barbiturates may be used as hypnotics, anxiolytics and anticonvulsants whereas thiobarbiturates can be applied for the induction of general anesthesia. At present barbiturates are usually replaced by benzodiazepines which are less dangerous at overdose. Nevertheless, they remain a model group of drugs to discuss structure-activity relationship, in particular the effect of lipophilicity on the activity profile.
 The presented computer-assisted classes were designed by taking into consideration the common problems which many students experiense when they learn medicinal chemistry.The classes make use of freely available web services only and consist of the following steps: (1) calculation of lipophilicity of selected barbiturates and thiobarbiturates with several algorithms offered by Virtual Computational Chemistry Laboratory web service;(2) discussion of relationship between the lipophilicity value and activity profile;(3) calculation of other ADMET parameters (e.g. plasma protein binding, blood-brain barrier penetration, human intestinal absorption) of barbiturates and thiobarbiturates with PREADMET web service and ADMEBoxes web service (demo version) .
 The classes were highly approved by students and may be utilized in education of pharmacy and chemistry but also biology and medicine students.</style></abstract><work-type><style face="normal" font="default" size="100%">Original article</style></work-type><section><style face="normal" font="default" size="100%">61-71</style></section></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Agnieszka A.  Kaczor</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">COMPUTER-ASSISTED CLASSES ON MEDICINAL CHEMISTRY OF NEUROLEPTICS</style></title><secondary-title><style face="normal" font="default" size="100%">Problems of Education in the 21st Century</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">computer-assisted classes</style></keyword><keyword><style  face="normal" font="default" size="100%">improving classroom teaching</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2011</style></year><pub-dates><date><style  face="normal" font="default" size="100%">April/2011</style></date></pub-dates></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://journals.indexcopernicus.com/abstract.php?icid=939898</style></url></web-urls></urls><volume><style face="normal" font="default" size="100%">28</style></volume><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">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.</style></abstract><work-type><style face="normal" font="default" size="100%">Original article</style></work-type><section><style face="normal" font="default" size="100%">49-60</style></section></record></records></xml>