| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381490 | Chemical Physics Letters | 2013 | 5 Pages |
â¢The 5CITEP inhibitor has different activity in presence of Mg2+ and Mn2+ ions.â¢The QM/MM simulation shown different coordination sphere around divalent cations.â¢Particular interactions can be identified in each IN-5CITEP complex by QM/MM approach.â¢Theoretical QM/MM simulations elucidated the different activities for 5CITEP inhibitor.
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.
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