Indoleamine 2,3-dioxygenase, a heme-containing enzyme, is emerging as a vital target for the treatment of cancer, chronic viral infections, and other diseases. The aim of this study is to identify novel scaffolds and utilize them in designing potent IDO inhibitors. Pharmacophore hypotheses were developed. The highly correlating (r = 0.958) hypothesis with two hydrogen bond acceptor, one hydrogen bond donor and one hydrophobic aromatic features was selected, validated and used in virtual screening. Hit compounds were subjected to various drug-like filtrations and molecular docking studies. Finally, three structurally diverse compounds with high GOLD fitness scores and interactions with critical active site amino acids were identified. These final hits may act as potent virtual leads in effective IDO inhibitor designing.
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