Author/Authors :
do Nascimento، نويسنده , , Josenaide P. and Araْjo Silva، نويسنده , , José Rogério and Lameira، نويسنده , , Jerônimo and Alves، نويسنده , , Clلudio N.، نويسنده ,
Abstract :
HIV-1 integrase (IN) is a potential target for developing drugs against AIDS. In this letter, QM/MM approach was used to study the inhibition of IN by 5CITEP inhibitor in presence of divalent cations (Mg2+ or Mn2+). In addition, the main interactions occurring in 5CITEP-IN complex and the influence of divalent cations (Mg2+ or Mn2+) in enzymatic inhibition were investigated using B3LYP/6-31+G(d,p)/MM. The results suggest that the Asp64, Asp116 and four crystal water molecules plays a crucial role in cation (Mg2+ or Mn2+) coordination sphere.
