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Chemical space exploration of novel naphthyl-carboxamide-diarylpyrimidine derivatives with potent anti-HIV-1 activity

Tijdschriftbijdrage - Tijdschriftartikel

Fifteen naphthyl-carboxamide-DAPYs were generated to explore chemical space in reverse transcriptase (RT) binding site via lead optimization strategy. They displayed up to single-digit nanomolar activity against wild-type (WT) and rilpivirine-associated resistant mutant E138K viruses, as well as potent inhibitory ability toward the RT enzyme. Compound a1 showed exceptionally inhibitory effects with an EC50 value of 3.7 nM against HIV-1 wt strain, and an EC50 of 11 nM targeting mutant E138K. The structure-activity relationships (SARs) of the newly obtained DAPYs were also investigated. Molecular docking analysis elucidated the biological activity and offered a structural insight for follow-up research.
Tijdschrift: Bioorganic Chemistry
ISSN: 0045-2068
Volume: 111
Aantal pagina's: 9
Jaar van publicatie:2021
Trefwoorden:Biochemie & -fysica en Moleculaire biologie, Organische en medische scheikunde