Learning notions of molecular docking and its use in drug planning using receptor 5-HT2A

Molecular docking has become an important tool for drug discovery and an attractive scaffold to understand drug-biomolecular interactions. Therefore, it is interesting and necessary to introduce the learning of this method in undergraduate and graduate studies of topics focused on the research of new drugs. With this objective, it is proposed an exercise aimed at learning both of the basics of molecular docking and the use of this tool in the proposition of new drugs. For this, it was selected the problem of risperidone (1), non-selective atypical antipsychotic acting on the receptor 5-HT2A [1]. In the figure below, the results obtained for the docking of molecules 1, 2 and 3 are presented (selective compounds by receptor 5-HT2A), and 4 and 5 (two molecules proposed in the exercise by the molecular hybridization approach using 1, 2 and 3). These results were used for discussion with the students, who presented good response to the content presented.