Beilstein J. Org. Chem.2012,8, 1048–1058, doi:10.3762/bjoc.8.117
predict potential targets of the newly synthesized library of β-carboline-containing compounds.
High-throughput docking studies for protein-target prediction of newly synthesized compounds
Moleculardocking studies were performed with the 34 newly synthesized compounds, represented by scaffolds 1, 2, 3
Beilstein J. Org. Chem.2009,5, No. 36, doi:10.3762/bjoc.5.36
groups in 7 and 8 led to diminished activity relative to that of 5 and 6. 10 and 11, 8-amino analogues of nevirapine, were found to be ineffective inhibitors.
Moleculardocking
To understand the binding mode of the new potent derivatives 5, 6 and 9 were docked into the HIV-1 RT binding site by using the