Abstract In this preliminary study we report the antiviral screening of triazolo[4,5-g]quinoline derivatives (compounds 1–6). 4,9-Dihydrotriazolo[4,5-g]quinoline-1-oxide (1) stood out as a new, small molecule endowed with a selective, promising activity in cell-based assays against HIV-1wt and clinically relevant NNRTI resistant mutants. In order to identify the molecular target, compound 1 was assayed in enzyme assay against the HIV-1wt RT. The molecular modeling strategy adopted yielded a rationale, in terms of molecular interactions and free energy of binding, for the possible reasons of the activity of this compound against NNRTI-resistant HIV-1 mutants with the RT isoforms K103N and Y181C
Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants / Carta, Antonio; Pricl, S; Piras, Sandra; Fermeglia, M; Lacolla, P; Loddo, R.. - In: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. - ISSN 0223-5234. - 44:(2009), pp. 5117-5122. [doi:10.1016/j.ejmech.2009.08.012]
Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants
CARTA, Antonio;PIRAS, Sandra;
2009-01-01
Abstract
Abstract In this preliminary study we report the antiviral screening of triazolo[4,5-g]quinoline derivatives (compounds 1–6). 4,9-Dihydrotriazolo[4,5-g]quinoline-1-oxide (1) stood out as a new, small molecule endowed with a selective, promising activity in cell-based assays against HIV-1wt and clinically relevant NNRTI resistant mutants. In order to identify the molecular target, compound 1 was assayed in enzyme assay against the HIV-1wt RT. The molecular modeling strategy adopted yielded a rationale, in terms of molecular interactions and free energy of binding, for the possible reasons of the activity of this compound against NNRTI-resistant HIV-1 mutants with the RT isoforms K103N and Y181CI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
