Docking Studies and Molecular Dynamic Simulations Reveal Different Features of IDO1 Structure. Issue 8 (19th July 2016)

• Record Type: Journal Article
• Authors: Greco, Francesco Antonio; Bournique, Answald; Coletti, Alice; Custodi, Chiara; Dolciami, Daniela; Carotti, Andrea; Macchiarulo, Antonio
• Is Part Of: Molecular informatics. Volume 35:Issue 8/9(2016)
• Page Start: 449
• Page End: 459
• Publication Date: 2016-07-19
• Subjects: Tryptophan -- IDO -- Inhibitor -- Antiviral -- Antifungal -- Antibacterial -- Cancer -- Drug Design; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201501038
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: In the last decade, indoleamine 2, 3‐dioxygenase 1 (IDO1) has attracted a great deal of attention being recognized as key regulator of immunosuppressive pathways in the tumor immuno‐editing process. Several classes of inhibitors have been developed as potential anticancer agents, but only few of them have advanced in clinical trials. Hence, the quest of novel potent and selective inhibitors of the enzyme is still active and mostly pursued by structure‐based drug design strategies based on early and more recent crystal structures of IDO1. Combining docking studies and molecular dynamic simulations, in this work we have comparatively investigated the structural features of each crystal structure of IDO1. The results pinpoint different features in specific crystal structures of the enzyme that may benefit the medicinal chemistry arena aiding the design of novel potent and selective inhibitors of IDO1. Abstract :