Estudo in silico de compostos heterocíclicos como potencias inibidores da prostaglandina endoperóxido sintetase.

Abstract

Due to the large number of problems related adverse reactions and intoxications caused by anti-inflammatory drugs, increasingly it is necessary the development of molecules capable of interacting specifically with its active site. Among the molecules of interest, heterocyclic are a substance class which has been showing several biological activities, two large prominent heterocyclic are oxadiazoles and tetrazoles. In view of this fact, this study aimed to carry out a study in silico of heterocyclic compounds, evaluate the potential of to inhibit prostaglandin endoperoxide synthetase I and II. To develop computational approach was used the molecular docking methods, the selected program was Autodock1.5.6, which has been dimensioned a cubic volume grid power 126 x 126 x 126 Ä. It was generated 10 stolen information for energy for each protein-ligand complex. The conformation obtained was organized, collected and analyzed by AutoDock tools option. The lowest energy conformation of each complex was selected for analysis. The linkers were obtained with GaussView and receiver obtained from the files available on the PDB - (Protein Data Bank) under the 3N8Z access codes (COX-1) and 5F1A (COX-2). The results found a good interaction and stability of complex protein-ligand, for AAS analogues have the acetyl group, which is essential for this interaction, showing up as possible PGHSs inhibitors. In view of this study is so starting point for conducting anti-inflammatory activity in animal testing and confirmation of possible new drug candidates.