Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement.
Publication
, Journal Article
Tuyishime, M; Danish, M; Princiotto, A; Mankowski, MK; Lawrence, R; Lombart, H-G; Esikov, K; Berniac, J; Liang, K; Ji, J; Ptak, RG; Madani, N ...
Published in: Bioorg Med Chem Lett
December 1, 2014
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.
Duke Scholars
Published In
Bioorg Med Chem Lett
DOI
EISSN
1464-3405
Publication Date
December 1, 2014
Volume
24
Issue
23
Start / End Page
5439 / 5445
Location
England
Related Subject Headings
- Molecular Conformation
- Medicinal & Biomolecular Chemistry
- Humans
- HIV-1
- HIV Fusion Inhibitors
- Drug Discovery
- 3405 Organic chemistry
- 3404 Medicinal and biomolecular chemistry
- 1115 Pharmacology and Pharmaceutical Sciences
- 0305 Organic Chemistry
Citation
APA
Chicago
ICMJE
MLA
NLM
Tuyishime, M., Danish, M., Princiotto, A., Mankowski, M. K., Lawrence, R., Lombart, H.-G., … Cocklin, S. (2014). Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement. Bioorg Med Chem Lett, 24(23), 5439–5445. https://doi.org/10.1016/j.bmcl.2014.10.027
Tuyishime, Marina, Matt Danish, Amy Princiotto, Marie K. Mankowski, Rae Lawrence, Henry-Georges Lombart, Kirill Esikov, et al. “Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement.” Bioorg Med Chem Lett 24, no. 23 (December 1, 2014): 5439–45. https://doi.org/10.1016/j.bmcl.2014.10.027.
Tuyishime M, Danish M, Princiotto A, Mankowski MK, Lawrence R, Lombart H-G, et al. Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement. Bioorg Med Chem Lett. 2014 Dec 1;24(23):5439–45.
Tuyishime, Marina, et al. “Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement.” Bioorg Med Chem Lett, vol. 24, no. 23, Dec. 2014, pp. 5439–45. Pubmed, doi:10.1016/j.bmcl.2014.10.027.
Tuyishime M, Danish M, Princiotto A, Mankowski MK, Lawrence R, Lombart H-G, Esikov K, Berniac J, Liang K, Ji J, Ptak RG, Madani N, Cocklin S. Discovery and optimization of novel small-molecule HIV-1 entry inhibitors using field-based virtual screening and bioisosteric replacement. Bioorg Med Chem Lett. 2014 Dec 1;24(23):5439–5445.
Published In
Bioorg Med Chem Lett
DOI
EISSN
1464-3405
Publication Date
December 1, 2014
Volume
24
Issue
23
Start / End Page
5439 / 5445
Location
England
Related Subject Headings
- Molecular Conformation
- Medicinal & Biomolecular Chemistry
- Humans
- HIV-1
- HIV Fusion Inhibitors
- Drug Discovery
- 3405 Organic chemistry
- 3404 Medicinal and biomolecular chemistry
- 1115 Pharmacology and Pharmaceutical Sciences
- 0305 Organic Chemistry