Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants

Loddo, Roberta; Pricl, S; Piras, S; Fermeglia, M; La Colla, P; Loddo, R.

doi:10.1016/j.ejmech.2009.08.012

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.

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Titolo:	Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants
Autori:	LODDO, ROBERTA PRICL S PIRAS S FERMEGLIA M LA COLLA P LODDO R. mostra contributor esterni nascondi contributor esterni
Data di pubblicazione:	2009
Rivista:	EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
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.
Handle:	http://hdl.handle.net/11584/22754
Tipologia:	1.1 Articolo in rivista

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