Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 24, Issue 23, Pages 5439-5445Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2014.10.027
Keywords
Field-based virtual screening; Three-dimensional virtual screening; HIV-1 Env; Antiviral; Bioisostere; Entry inhibitor; Field-based scaffold hopping
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Funding
- NIH/NIAID [1R21AI104354-01A1]
- Smith Charitable Trust (Four Falls Corporate Center, Gladwyne,USA) [A1301]
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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. (C) 2014 Elsevier Ltd. All rights reserved.
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