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Structure-Based Identification of Small Molecule Antiviral Compounds Targeted to the gp41 Core Structure of the Human Immunodeficiency Virus Type 1
Abstract
Recent X-ray crystallographic determination of the HIV-1 envelope glycoprotein gp41 core structure opened up a new avenue to discover antiviral agents for chemotherapy of HIV-1 infection and AIDS. We have undertaken a systematic study to search for anti-HIV-1 lead compounds targeted to gp41. Using molecular docking techniques to screen a database of 20 000 organic molecules, we found 16 compounds with the best fit for docking into the hydrophobic cavity within the gp41 core and with maximum possible interactions with the target site. Further testing of these compounds by an enzyme-linked immunosorbent assay and virus inhibition assays discerned two compounds (ADS-J1 and ADS-J2) having inhibitory activity at micromolar concentrations on the formation of the gp41 core structure and on HIV-1 infection. These two compounds will be used as leads to design more effective HIV-1 inhibitors targeted to the HIV-1 gp41 core structure.
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Citations
Cited by
Software for molecular docking: a review
Pagadala, N. S., Syed, K., & Tuszynski, J. (2017) · Biophysical Reviews · doi:10.1007/s12551-016-0247-1 · Cited by 1,522
Bissantz, C., Folkers, G., & Rognan, D. (2000) · Journal of Medicinal Chemistry · doi:10.1021/jm001044l · Cited by 740
Evaluation of Docking Performance: Comparative Data on Docking Algorithms
Kontoyianni, M., McClellan, L. M., & Sokol, G. S. (2004) · Journal of Medicinal Chemistry · doi:10.1021/jm0302997 · Cited by 600
The Many Mechanisms of Viral Membrane Fusion Proteins
Earp, L. J., Delos, S. E., Park, H. E., & White, J. M. (2004) · Current Topics in Microbiology and Immunology · doi:10.1007/3-540-26764-6_2 · Cited by 379
Metadata
- Authors
- Debnath, A. K., Radigan, L., & Jiang, S.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-08-01
- Volume
- 42
- Issue
- 17
- Pages
- 3203-3209
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2039492946
- Cited by
- 163
- References
- 0
- FWCI
- 9.05
- Type
- journal article
- Language
- en
- Open access
- closed
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- Debnath, A. K., Radigan, L., & Jiang, S. (1999). Structure-Based Identification of Small Molecule Antiviral Compounds Targeted to the gp41 Core Structure of the Human Immunodeficiency Virus Type 1. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm990154t
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