Citation: Jianzhong Zhu, Cheng Chen, Jie Dong, Shasha Cheng, Guodong Li, Chunming Wang, Defang Ouyang, Chung-Hang Leung, Ligen Lin. Artificial intelligence-aided discovery of prolyl hydroxylase 2 inhibitors to stabilize hypoxia inducible factor-1α and promote angiogenesis[J]. Chinese Chemical Letters, ;2023, 34(2): 107514. doi: 10.1016/j.cclet.2022.05.028 shu

Artificial intelligence-aided discovery of prolyl hydroxylase 2 inhibitors to stabilize hypoxia inducible factor-1α and promote angiogenesis

Jianzhong Zhu ^{a, 1} ,
Cheng Chen ^{a, 1} ,
Jie Dong ^{a, b} ,
Shasha Cheng ^a ,
Guodong Li ^a ,
Chunming Wang ^a ,
Defang Ouyang ^a ,
Chung-Hang Leung ^a ,
Ligen Lin ^{a, *,}

a.
State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau, Macau 999078, China
b.
Xiangya School of Pharmaceutical Science, Central South University, Changsha 410083, China

ligenl@um.edu.mo

Received Date: 12 February 2022
Revised Date: 5 May 2022
Accepted Date: 11 May 2022
Available Online: 14 May 2022

Figures(4)

From ZINC database with a total of 1.8 million small molecules, four compounds are identified as prolyl hydroxylase 2 inhibitors through a virtual screening workflow that sequentially incorporates machine learning, molecular docking, and molecular dynamics. Among them, compound 103, (E)-5-(5-((2-(1H-tetrazol-5-yl)hydrazineylidene)methyl)furan-2-yl)isoindoline-1,3-dione, promotes the migration and capillary tube formation capacity of human umbilical vein endothelial cells through enhancing the stability of hypoxia inducible factor-1α and increasing the level of vascular endothelial growth factor.
- Machine learning,
- Virtual screening,
- PHD2,
- Angiogenesis,
- Wound healing
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沈阳化工大学材料科学与工程学院沈阳 110142