Citation: Deng Peiyuan, Kong Qinghan, Yuan Wei, Li Changkan. Molecular Dynamics Study on the Interactions between Indoleamine 2, 3-dioxygenase I and INCB024360[J]. Chemistry, ;2019, 82(12): 1110-1114. shu

Molecular Dynamics Study on the Interactions between Indoleamine 2, 3-dioxygenase I and INCB024360

1.
Biological Species Resource Research Key Laboratory, Zhengzhou Normal University, Zhengzhou 450044
2.
Institute of Environmental and Municipal Engineering, North China University of Water Resources and Electric Power, Zhengzhou 450045

Corresponding author: Li Changkan, 27817180@qq.com
Received Date: 31 May 2019
Accepted Date: 13 September 2019

Figures(5)

INCB024360 is an indoleamine 2, 3-dioxygenase I inhibitor that has entered clinical trial, but the binding mechanism is still obscure. In this study, the binding pattern of IDO1and INCB024360 was investigated using molecular docking, molecular dynamics, binding free energy calculation methods and alanine scanning mutagenesis. The results showed that six hydrogen bonds are formed in the complex, the binding free energy is -70.82 kJ/mol, and the electrostatic force is the main driving forces, the polar solvation energy is the main resistance force. Moreover, the alanine scanning mutagenesis experiment revealed that Ser263 and Glu171 are the key amino acids for the combination, and the ΔΔG_bind values are 15.35 kJ/mol and 54.39 kJ/mol, respectively. The results presented herein provide an important basis for elucidating the molecular mechanisms of binding between IDO1and INCB024360.
- Indoleamine 2,
- 3-dioxygenase I,
- INCB024360,
- Molecular docking,
- Molecular dynamics,
- Alanine scanning mutagenesis
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沈阳化工大学材料科学与工程学院沈阳 110142