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Footprint-based identification of viral entry inhibitors targeting HIVgp41.


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.

SUBMITTER: Holden PM 

PROVIDER: S-EPMC3321075 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

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Footprint-based identification of viral entry inhibitors targeting HIVgp41.

Holden Patrick M PM   Kaur Harmeet H   Goyal Rashi R   Gochin Miriam M   Rizzo Robert C RC  

Bioorganic & medicinal chemistry letters 20120216 8


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 footp  ...[more]

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