Abstract
The HIV-1 nucleocapsid protein (NCp7) is an emerging target for antiretroviral therapy. Five hits have been reported to inhibit the NCp7-viral nucleic acids interaction at micromolar concentrations. We used two computationally refined structures of NCp7 as receptors to propose a reliable binding pose for these compounds, by means of computational methods. Theoretical binding modes are in agreement with available experimental data. Results lay the foundations for a rationale development of more effective NCp7 inhibitors.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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Base Sequence
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Binding Sites
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Computational Biology / methods*
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DNA, Viral / genetics
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DNA, Viral / metabolism
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Drug Design*
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Drug Evaluation, Preclinical
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Ligands
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Molecular Dynamics Simulation
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Protein Conformation
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RNA, Viral / genetics
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RNA, Viral / metabolism
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Reproducibility of Results
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Structure-Activity Relationship
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Thermodynamics
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User-Computer Interface
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gag Gene Products, Human Immunodeficiency Virus / antagonists & inhibitors*
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gag Gene Products, Human Immunodeficiency Virus / chemistry
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gag Gene Products, Human Immunodeficiency Virus / metabolism*
Substances
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DNA, Viral
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Ligands
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NCP7 protein, Human immunodeficiency virus 1
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RNA, Viral
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gag Gene Products, Human Immunodeficiency Virus