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Bioorg Med Chem Lett. 2012 Apr 15;22(8):3011-6. doi: 10.1016/j.bmcl.2012.02.017. Epub 2012 Feb 16.

Footprint-based identification of viral entry inhibitors targeting HIVgp41.

Author information

1
Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11794, USA.

Abstract

A targeted virtual screen to the N-helix hydrophobic pocket on HIVgp41 was performed using DOCK followed by re-ranking with a new footprint-based scoring function which employed native gp41 C-helix residues as a reference. Of ca. 500,000 small molecules screened, 115 were purchased, and 7 hits were identified with favorable binding (K(i)), cell-cell fusion (IC(50)), and cytotoxicity (CC(50)) profiles. Three of the seven active compounds would not have been discovered without the use of the footprints, demonstrating the utility of the method for structure-based design when a known reference compound or substrate is available.

PMID:
22425565
PMCID:
PMC3321075
DOI:
10.1016/j.bmcl.2012.02.017
[Indexed for MEDLINE]
Free PMC Article

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