Molecular Docking-Based Screening for Novel Inhibitors of the Human Immunodeficiency Virus Type 1 Protease that Effectively Reduce the Viral Replication in Human Cells.
HIV-1
Molecular docking
Non-active site targeting
Protease inhibitors
Journal
Journal of AIDS & clinical research
ISSN: 2155-6113
Titre abrégé: J AIDS Clin Res
Pays: United States
ID NLM: 101550222
Informations de publication
Date de publication:
2021
2021
Historique:
entrez:
24
12
2021
pubmed:
25
12
2021
medline:
25
12
2021
Statut:
ppublish
Résumé
Therapeutic pressure by protease inhibitors (PIs) contributes to accumulation of mutations in the HIV type 1 (HIV-1) protease (PR) leading to development of drug resistance with subsequent therapy failure. Current PIs target the active site of PR in a competitive manner. Identification of molecules that exploit non-active site mechanisms of inhibition is essential to overcome resistance to current PIs. Potential non-active site HIV-1 protease (PR) inhibitors (PI) were identified by in silico screening of almost 140,000 molecules targeting the hinge region of PR. Inhibitory activity of best docking compounds was tested in an
Types de publication
Journal Article
Langues
eng
Subventions
Organisme : NIAID NIH HHS
ID : R01 AI028571
Pays : United States
Déclaration de conflit d'intérêts
Conflict of Interest The authors have no conflict of interest.
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