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J Med Chem. 2005 Nov 3;48(22):7084-8.

Pharmacophore-based design of HIV-1 integrase strand-transfer inhibitors.

Author information

1
Dipartimento Farmaco-Chimico, UniversitĂ  di Messina, Viale Annunziata, 98168 Messina, Italy. barreca@pharma.unime.it

Abstract

Using a training set of diketo-like acid HIV-1 integrase (IN) strand-transfer inhibitors, a 3D pharmacophore model was derived having quantitative predictive ability in terms of activity. The best statistical hypothesis consisted of four features (one hydrophobic aromatic region, two hydrogen-bond acceptors, and one hydrogen-bond donor) with r of 0.96. The resulting pharmacophore model guided the rational design of benzylindoles as new potent IN inhibitors, whose microwave-assisted synthesis and biological evaluation are reported.

PMID:
16250669
DOI:
10.1021/jm050549e
[Indexed for MEDLINE]

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