HIV-1 replication has been inhibited by using a compound able to target the human cellular cofactor DEAD-box ATPase DDX3, essential for HIV-1 RNA nuclear export. This compound, identified by means of a computational protocol based on
pharmacophoric modeling and molecular docking calculations, represents the first
small molecule with such a mechanism of action and could lay the foundations for
a pioneering approach for the treatment of HIV-1 infections.
Maga G, Falchi F, Garbelli A, Belfiore A, Witvrouw M, Manetti F, Botta M. Pharmacophore modeling and molecular docking led to the discovery of inhibitors of human immunodeficiency virus-1 replication targeting the human cellular
aspartic acid-glutamic acid-alanine-aspartic acid box polypeptide 3. J Med Chem. 2008 Nov 13;51(21):6635-8. doi: 10.1021/jm8008844
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