Efficient 3D database screening for novel HIV-1 IN inhibitors |
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Authors: | Barreca Maria Letizia Rao Angela De Luca Laura Zappalà Maria Gurnari Cristina Monforte Pietro De Clercq Erik Van Maele Bénédicte Debyser Zeger Witvrouw Myriam Briggs James M Chimirri Alba |
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Affiliation: | Dipartimento Farmaco-Chimico, Università di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it |
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Abstract: | We describe the use of pharmacophore modeling as an efficient tool in the discovery of novel HIV-1 integrase (IN) inhibitors. A three-dimensional hypothetical model for the binding of diketo acid analogues to the enzyme was built by means of the Catalyst program. Using these models as a query for virtual screening, we found several compounds that contain the specified 3D patterns of chemical functions. Biological testing shows that our strategy was successful in searching for new structural leads as HIV-1 IN inhibitors. |
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