Abstract
Interleukin-2 augments T-cells growth, activation and proliferation. IL-2 has become a promising drug target for several immunological disease conditions. We conducted a comparative analysis of three widely used docking programs: MOE, GOLD and FRED. The docking ability was assessed by the re-docking of known IL-2 inhibitors in their cognate binding site. MOE and FRED were best in accurate pose prediction. Scoring functions were scrutinized by the docking of a large database comprising 3100 drug like compounds and 38 known inhibitors. Scoring functions were tested to identify known actives embedded in dataset. Based on FRED re-docking performance, FRED was used to dock the library. Furthermore, the library was re-scored by GOLD, CScore module of Sybyl and MOE. Chemgauss 2 scoring function of FRED showed 70% enrichment of active inhibitors in top 5% of ranked database. The results suggest that the FRED docking program is significantly better for the virtual screening of IL-2 inhibitors.
