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Bioorg Med Chem Lett. 2016 Jan 1;26(1):228-34. doi: 10.1016/j.bmcl.2015.10.080. Epub 2015 Oct 27.

Core chemotype diversification in the HIV-1 entry inhibitor class using field-based bioisosteric replacement.

Author information

1
Department of Biochemistry & Molecular Biology, Drexel University College of Medicine, Rooms 10302-10306, 245 N. 15th Street, Philadelphia, PA 19102, USA.
2
Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, UK.
3
Department of Biochemistry & Molecular Biology, Drexel University College of Medicine, Rooms 10302-10306, 245 N. 15th Street, Philadelphia, PA 19102, USA. Electronic address: scocklin@drexelmed.edu.

Abstract

Demand remains for new inhibitors of HIV-1 replication and the inhibition of HIV-1 entry is an extremely attractive therapeutic approach. Using field-based bioisosteric replacements, we have further extended the chemotypes available for development in the HIV-1 entry inhibitor class. Moreover, using field-based disparity analysis of the compounds, 3D structure-activity relationships were derived that will be useful in the further development of these inhibitors towards clinical utility.

KEYWORDS:

Antiviral; Bioisosteric replacement; Computer-aided drug design; Field-based; HIV-1 envelope protein; SAR analysis; Scaffold-hopping; Structure–activity landscape

PMID:
26531151
PMCID:
PMC4684712
DOI:
10.1016/j.bmcl.2015.10.080
[Indexed for MEDLINE]
Free PMC Article

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