A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative <b>H21</b> on Inflammation-Causing Key Proteins

SONG Yuanyuan; CAO Hongyu; WEI Zhiyu; WANG Qian; JIANG Ge

doi:10.6054/j.jscnun.2021027

Journal of South China Normal University (Natural Science Edition) > 2021 > 53(2): 59-64. > DOI: 10.6054/j.jscnun.2021027

SONG Yuanyuan, CAO Hongyu, WEI Zhiyu, WANG Qian, JIANG Ge. A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins[J]. Journal of South China Normal University (Natural Science Edition), 2021, 53(2): 59-64. DOI: 10.6054/j.jscnun.2021027

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A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins

1.
School of Life Science and Technology, Dalian University, Dalian 116622, China
2.
School of Medicine, Dalian University, Dalian 116622, China

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Received Date: March 15, 2020
Available Online: April 28, 2021

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Abstract

Abstract

The molecular docking method was used to explore the impact of H21 on key proteins secreting inflammatory factors. Key target proteins were selected from the classic pathways that cause inflammation and H21 and the original ligand with the target protein were docked through Glide molecular docking. The target proteins and key amino acids that were well bound to H21 were screened, and the interaction between them was analyzed. The results showed that H21 bound well to the key protein IRAK1 protein in the Toll-like pathway, and the Glide-gscore is -9.873, better than that of the original ligand. The key amino acids for H21 binding to IRAK1 is Ile218. Theoretical data indicated that the anti-inflammatory drug H21 may act on IRAK1 protein, and by affecting the expression of IRAK1 protein, will exert anti-inflammatory effect. That may provide a theoretical basis for the anti-inflammatory mechanism of H21 and its target of action.
- ursolic acid derivative,
- molecular docking,
- molecular simulation screening,
- inflammatory factor,
- IRAK1

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References

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A Molecular Docking-based Analysis of the Impact of Ursolic Acid Derivative H21 on Inflammation-Causing Key Proteins

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