Linked Life Data

17420131

Source:http://linkedlifedata.com/resource/pubmed/id/17420131

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pubmed-article:17420131pubmed:abstractTextIntegrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. S-1360 is a potent and selective inhibitor of HIV-1 IN. In this work, we have carried out molecular dynamics (MD) simulations using a hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) approach, to determine the protein-ligand interaction energy for S-1360 and two analogues. Analysis of the MD trajectories reveals that the strongest protein-inhibitor interactions, observed in the three studied complexes, are established with Lys-159 residue and Mg(2+) cation. Calculations of binding energy using BLYP/MM level of theory reveal that there is a direct relationship between this theoretical computed property and the experimental determined anti-HIV activity.lld:pubmed
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pubmed-article:17420131pubmed:year2007lld:pubmed
pubmed-article:17420131pubmed:articleTitleCalculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues.lld:pubmed
pubmed-article:17420131pubmed:affiliationDepartamento de Química, Centro de Ciências Exatas e Naturais, Universidade Federal do Pará, CP 11101, 66075-110 Belém, PA, Brazil. nahum@ufpa.brlld:pubmed
pubmed-article:17420131pubmed:publicationTypeJournal Articlelld:pubmed
pubmed-article:17420131pubmed:publicationTypeResearch Support, Non-U.S. Gov'tlld:pubmed
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