Revista Colombiana de Química
versão impressa ISSN 0120-2804
VIVAS-REYES, Ricardo; RUIZ, José Luis e CARABALLO, Roger. THEORETICAL STUDIES OF THE VIRUS SEVERE ACUTE RESPIRATORY SYNDROME (SARS) THROUGHT OF THE USE OF METHODS OF MOLECULAR DOCKING. Rev.Colomb.Quim. [online]. 2009, vol.38, n.3, pp. 327-339. ISSN 0120-2804.
In this study a set of 5 aryl boronic ligands which are variations of the FL-078 molecule were assessed. These molecules haveinhibitoryactivityagainstoftheMpro protease involved in the SARS-CoV replication. A homodimeroftheMpro(ID1Q2W) was optimized using the SYBYL7.0 package and through the FlexX software was calculated the molecular docking withthe aim of choose the most stable ligand front to Mpro macromolecule. Was found among the five boronic ligands that the best pose corresponded to the FL-166 structure. These molecules show interaction with the hydroxil group beared by aminoacid residues such as serines, threoni-nes and tyrosines. The docking calculation results presented here show that the best approaching over the cavity occur on the threonines set 21, 24, 25 and 26 instead of the set pointed out by other authors Serines 139, 144 and 147.
Palavras-chave : Severe acute respiratory syndrome; docking molecular; FlexX; inhibition.