Journal article
Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement
Bioorganic & medicinal chemistry letters, v 24(23), pp 5439-5445
01 Dec 2014
PMID: 25454268
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
[Display omitted]
With the emergence of drug-resistant strains and the cumulative toxicities associated with current therapies, demand remains for new inhibitors of HIV-1 replication. The inhibition of HIV-1 entry is an attractive, yet underexploited therapeutic approach with implications for salvage and preexposure prophylactic regimens, as well as topical microbicides. Using the combination of a field-derived bioactive conformation template to perform virtual screening and iterative bioisosteric replacements, coupled with in silico predictions of absorption, distribution, metabolism, and excretion, we have identified new leads for HIV-1 entry inhibitors.
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Details
- Title
- Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement
- Creators
- Marina Tuyishime - Department of Biochemistry & Molecular Biology, Drexel University College of Medicine, Rooms 10302-10306, 245 North 15th Street, Philadelphia, PA, USAMatt Danish - Department of Biochemistry & Molecular Biology, Drexel University College of Medicine, Rooms 10302-10306, 245 North 15th Street, Philadelphia, PA, USAAmy Princiotto - Department of Cancer Immunology and AIDS, Dana-Farber Cancer Institute, Division of AIDS, Harvard Medical School, Boston, MA, USAMarie K Mankowski - Department of Infectious Disease Research, Southern Research Institute, 431 Aviation Way, Frederick, MD 21701, USARae Lawrence - Cresset, New Cambridge House, Bassingbourn Road, Litlington, Cambridgeshire, UKHenry-Georges Lombart - AsisChem, Inc., 313 Pleasant St, Watertown, MA 02472, USAKirill Esikov - AsisChem, Inc., 313 Pleasant St, Watertown, MA 02472, USAJoel Berniac - AsisChem, Inc., 313 Pleasant St, Watertown, MA 02472, USAKuang Liang - HD Biosciences Co., Ltd, 590 Ruiqing Road, Zhangjiang East Campus, Pudong, Shanghai 201201, PR ChinaJingjing Ji - HD Biosciences Co., Ltd, 590 Ruiqing Road, Zhangjiang East Campus, Pudong, Shanghai 201201, PR ChinaRoger G Ptak - Department of Infectious Disease Research, Southern Research Institute, 431 Aviation Way, Frederick, MD 21701, USANavid Madani - Department of Cancer Immunology and AIDS, Dana-Farber Cancer Institute, Division of AIDS, Harvard Medical School, Boston, MA, USASimon Cocklin - Department of Biochemistry & Molecular Biology, Drexel University College of Medicine, Rooms 10302-10306, 245 North 15th Street, Philadelphia, PA, USA
- Publication Details
- Bioorganic & medicinal chemistry letters, v 24(23), pp 5439-5445
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Biochemistry and Molecular Biology
- Web of Science ID
- WOS:000345125500020
- Scopus ID
- 2-s2.0-84910137180
- Other Identifier
- 991014877861604721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Medicinal
- Chemistry, Organic