Ontology highlight
ABSTRACT:
SUBMITTER: Holden PM
PROVIDER: S-EPMC3321075 | biostudies-literature | 2012 Apr
REPOSITORIES: biostudies-literature
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]