Phlorotannins as HIV Vpu inhibitors, an in silico virtual screening study of marine natural products

The importance of new effective treatment methodologies for human immunodeficiency virus (HIV) is undeniable for the medical society. Viral protein U (Vpu), one of the disparaged accessory proteins of HIV, is responsible for the dissemination of viral particles, and HIV mutants lacking Vpu protein h...

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Bibliographic Details
Published in:Biotechnology and applied biochemistry 2021-08, Vol.68 (4), p.918-926
Main Authors: Langarizadeh, Mohammad Amin, Abiri, Ardavan, Ghasemshirazi, Saeid, Foroutan, Nazanin, Khodadadi, Arash, Faghih‐Mirzaei, Ehsan
Format: Article
Language:English
Subjects:
AIDS
Binding
HIV
Human immunodeficiency virus
marine natural products
Mode of action
Molecular docking
Molecular dynamics
Natural products
Pathogenicity
Pathogens
phlorotannins
Protease inhibitors
Proteinase inhibitors
Proteins
RNA-directed DNA polymerase
virtual screening
Vpu protein
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Summary:The importance of new effective treatment methodologies for human immunodeficiency virus (HIV) is undeniable for the medical society. Viral protein U (Vpu), one of the disparaged accessory proteins of HIV, is responsible for the dissemination of viral particles, and HIV mutants lacking Vpu protein have remarkably reduced pathogenicity. Here, we explored the marine natural products to find the leading structures which can potentially inhibit the activity of Vpu in silico. To fulfill this goal, we set up a virtual screening based on molecular docking to evaluate the binding capacity of different marine products to Vpu. For validation, we used molecular dynamics simulation and monitored the root mean square deviation value and binding interactions. The results were intriguing when we realized that the hit compounds (phlorotannins) had previously been identified as reverse transcriptase and HIV protease inhibitors. This research inaugurates a new road to combat HIV by multifaceted mode of action of these marine natural products without putting the normal cells in jeopardy (with their safe toxicological profile). Phlorotannins, described earlier as HIV protease and reverse transcriptase inhibitors, could inhibit the Vpu protein of HIV, which is involved in the pathogenesis and dissemination of the virus.
ISSN:0885-4513
1470-8744
DOI:10.1002/bab.2014