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

查看全文 作　　者：Jianzhong [1]Zhu;Cheng [1]Chen;Jie [1,2]Dong;Shasha [1]Cheng;Guodong [1]Li;Chunming [1]Wang;Defang [1]Ouyang;Chung-Hang [1]Leung;Ligen [1]Lin 机构地区：[1]State Key Laboratory of Quality Research in Chinese Medicine,Institute of Chinese Medical Sciences,University of Macao,Macao 999078,China;[2]Xiangya School of Pharmaceutical Science,Central South University,Changsha 410083,China 出　　处：《Chinese Chemical Letters》索引2023年第34卷第2期,共4页 基　　金：financially supported by the National Natural Science Foundation of China (Nos. 82073715, 81872754);the Science and Technology Development Fund, Macao SAR (No. FDCT 0001/2021/AKP);the Research Fund of University of Macao (No. MYRG2020-00091-ICMS)。 摘　　要：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-(1Htetrazol-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. 关 键 词：Machine learning Virtual screening PHD2 ANGIOGENESIS Wound healing