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Computer tools in the discovery of HIV-1 integrase inhibitors

  1. Author:
    Liao, C. Z.
    Nicklaus, M. C.

  2. Author Address

    [Liao, Chenzhong; Nicklaus, Marc C.] NCI, Biol Chem Lab, Ctr Canc Res, NIH,DHHS, Frederick, MD 21702 USA.;Nicklaus, MC, NCI, Biol Chem Lab, Ctr Canc Res, NIH,DHHS, 376 Boyles St, Frederick, MD 21702 USA.;mn1@helix.nih.gov
    1. Year: 2010
    2. Date: Jul
  2. Journal: Future Medicinal Chemistry
    1. 2
    2. 7
    3. Pages: 1123-1140
  4. Type of Article: Review
  5. ISSN: 1756-8919
  1. Abstract:

    Computer-aided drug design (CADD) methodologies have made great advances and contributed significantly to the discovery and/or optimization of many clinically used drugs in recent years. CADD tools have likewise been applied to the discovery of inhibitors of HIV-1 integrase, a difficult and worthwhile target for the development of efficient anti-HIV drugs. This article reviews the application of CADD tools, including pharmacophore search, quantitative structure activity relationships, model building of integrase complexed with viral DNA and quantum-chemical studies in the discovery of HIV-1 integrase inhibitors. Different structurally diverse integrase inhibitors have been identified by, or with significant help from, various CADD tools.

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External Sources

  1. View Full Text
  2. DOI: 10.4155/fmc.10.193
  3. View record in Web of Science®
  4. WOS: 000280430900015

Library Notes

  1. Fiscal Year: FY2009-2010
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