Carta, Antonio and Pricl, Sabrina and Piras, Sandra and Fermeglia, Maurizio and La Colla, Paolo and Loddo, Roberta (2009) Activity and molecular modeling of a new small molecule active against NNRTI-resistant HIV-1 mutants. European Journal of Medicinal Chemistry, Vol. 44 (12), p. 5117-5122. ISSN 0223-5234. Article.
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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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