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rdf:type |
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lifeskim:mentions |
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pubmed:issue |
11
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pubmed:dateCreated |
2007-4-30
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pubmed:abstractText |
Integrase (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.
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pubmed:language |
eng
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pubmed:journal |
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pubmed:citationSubset |
IM
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pubmed:chemical |
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pubmed:status |
MEDLINE
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pubmed:month |
Jun
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pubmed:issn |
0968-0896
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pubmed:author |
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pubmed:issnType |
Print
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pubmed:day |
1
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pubmed:volume |
15
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pubmed:owner |
NLM
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pubmed:authorsComplete |
Y
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pubmed:pagination |
3818-24
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pubmed:meshHeading |
pubmed-meshheading:17420131-Amino Acid Sequence,
pubmed-meshheading:17420131-Amino Acid Substitution,
pubmed-meshheading:17420131-Crystallography, X-Ray,
pubmed-meshheading:17420131-Furans,
pubmed-meshheading:17420131-HIV Integrase,
pubmed-meshheading:17420131-HIV Integrase Inhibitors,
pubmed-meshheading:17420131-Humans,
pubmed-meshheading:17420131-Lysine,
pubmed-meshheading:17420131-Magnesium,
pubmed-meshheading:17420131-Models, Chemical,
pubmed-meshheading:17420131-Propane,
pubmed-meshheading:17420131-Protein Conformation,
pubmed-meshheading:17420131-Pyrroles,
pubmed-meshheading:17420131-Structure-Activity Relationship,
pubmed-meshheading:17420131-Triazoles
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pubmed:year |
2007
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pubmed:articleTitle |
Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues.
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pubmed:affiliation |
Departamento de Química, Centro de Ciências Exatas e Naturais, Universidade Federal do Pará, CP 11101, 66075-110 Belém, PA, Brazil. nahum@ufpa.br
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pubmed:publicationType |
Journal Article,
Research Support, Non-U.S. Gov't
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