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Docking Studies and Molecular Dynamic Simulations Reveal Different Features of IDO1 Structure
Author(s) -
Greco Francesco Antonio,
Bournique Answald,
Coletti Alice,
Custodi Chiara,
Dolciami Daniela,
Carotti Andrea,
Macchiarulo Antonio
Publication year - 2016
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201501038
Subject(s) - docking (animal) , computational biology , regulator , quantitative structure–activity relationship , chemistry , enzyme , drug discovery , computer science , stereochemistry , biochemistry , biology , medicine , nursing , gene
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.