Conformational preferences of non-nucleoside HIV-1 reverse transcriptase inhibitors

Theoretical investigation on nevirapine and HIV-1 reverse transcriptase binding site interaction, based on ONIOM method

“…2b, shows a stacking configuration between pyridine and methyl phenol. The two aromatic rings are off-centered, with the center of the pyridine ring pointing to the C7-C8 p-bond of methyl phenol via a p-p interaction as proposed by Parreira et al [17]. The distance between these two molecular planes is approximately 3.5 A A.…”

Study on the interaction between HIV reverse transcriptase and its non-nucleoside inhibitor nevirapine by capillary electrophoresis

“…Like most of the NNRTIs, nevirapine displays a butterfly-like conformation, which is verified from the crystalline structure of the pure compound [8] and some complexes with the HIV-1 reverse transcriptase [9][10][11]. Several researchers suggest that this conformation is related to the degree of affinity of the drug and to the probability of appearance of viral resistance [12,13].…”

Arylsulphones: A Promising Class of Non-Nucleoside Antiviral Agents

“…To address the toxicity and resistance problems of nucleoside inhibitors, the search led to identification of non-nucleoside inhibitors (NNRTIs) [39]. These compounds interact noncompetitively with an allosteric site of the enzyme located some 10 A°f rom the polymerase catalytic side and do not directly impair the function of the substrate binding side [40][41][42]. They are highly specific for HIV-1 and do not bind to HIV-2 RT; moreover, they do not cause toxic effects at relatively high concentrations.…”