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Associate Professor



Associate Professor 


Research Areas

Medicinal Chemistry 

Lead Compound Discovery and Drug Design


Education & Positions

University of Science and Technology of China (USTC), B.S., 1994

Massachusetts Institute of Technology, Ph.D., 2000

PhD. Candidate, Peking University Health Science Center, 2002-2007

Lecturer, Peking University Health Science Center, 2007-2013

Associate Professor, Peking University Health Science Center, 2013-

Visiting Scholar, University of Konstanz, 2015-2016


Faculty Accolades

Peking University Health Science Center Prominent Teacher Award 2009 

Talented Young Scientist of Peking University Health Science Center, 2010,2012


Research Interests

Our research focuses on the discovery of biologically active compounds, employing the methods of computer-assisted drug design, organic synthesis in combination with biological assays and to develop them into drugable molecules. In the past 5 years, we have identified high-affinity ligands for proteins and disease-related enzymes, including MEK kinase, beta-secretase and proteasome. The structures of these compounds mostly belonged to heterocycles and peptidomimetics, and the binding modes were characterized by either computational simulations or X-ray crystallography. In the recent two years, we are also involved in the target(s) identification of old drugs or bioactive compounds to elucidate the underlying mechanisms of their bio-function(s) and to repurpose them as new therapeutic agents. 


Grants and Fundings

Principal Investigator

National Natural Science Foundation of China (21002002)

The Specialized Research Fund for the Doctoral Program of Higher Education of China (200800011057)

Main Participator

National Program on Key Basic Research Project (2012CB518002)

National Natural Science Foundation of China (21172012)

The Specialized Research Fund for the Doctoral Program of Higher Education of China (20120001110010)

Beijing Municipal Natural Science Foundation (7112088, 7162110)


Representative Publications 


1. Chang-hong Li, Zi-rui Lü, Zhen-da Zhao, Xin-yu Wang, Hui-jie Leng*, Yan Niu* and Mo-pei Wang*, Nitazoxanide, an Antiprotozoal Drug, Reduces Bone Loss in Ovariectomized Mice by Inhibition of RANKL-Induced Osteoclastogenesis, Frontiers in Pharmacology , 2021, 12: 781640, doi: 10.3389/fphar.2021.781640

2. Xiaona Li, Zirui Lü, Cong Wang, Kebin Li, Fengrong Xu, Ping Xu*, and Yan Niu*, Induction of Apoptosis in Cancer Cells by Glutathione Transferase Inhibitor Mediated Hydrophobic Tagging Molecules, ACS Med Chem Lett , 2021, 12(5): 720-725

3. Zirui Lü, Xiaona Li, Kebin Li, Cong Wang, Tingting Du, Wei Huang, Ming Ji, Changhong Li, Fengrong Xu, Ping Xu*, and Yan Niu*,Structure–Activity Study of Nitazoxanide Derivatives as Novel STAT3 Pathway Inhibitors, ACS Med Chem Lett , 2021, 12(5):696-703

4. Sun Q, Zhou T, Xi D, Li X, LüZ, Xu F, Wang C, Niu Y*, Xu P.*,Design and synthesis of tripeptidyl furylketones as selective inhibitors against the β5 subunit of human 20S proteasome. Eur J Med Chem . 2020,192: 112160.

5. Dandan Xi, Yan Niu*, Hongyue Li, Stefan M. Noha, Veronika Temml, Daniela Schuster*, Chao Wang, Fengrong Xu, and Ping Xu*, Discovery of carbazole derivatives as novel allosteric MEK inhibitors by pharmacophore modeling and virtual screening, Eur J Med Chem , 2019, 178: 802-817,

6. Jing Sun, Yan Niu*, Chao Wang, Hao Zhang, Bingyu Xie, Fengrong Xu, Hongwei Jin, Yihong Peng, Lei Liang, Ping Xu*, Discovery of 3-benzyl-1,3-benzoxazine-2,4-dione analogues as allosteric mitogen-activated kinase kinase (MEK) inhibitors and anti-enterovirus 71 (EV71) agents, Bioorg Med Chem , 2016, 24: 3472–3482


Other Publications

P. Ripani, J. Delp, K. Bode, M. E. Delgado, L. Dietrich, V. M. Betzler, N. Yan, G. von Scheven, T. U. Mayer, M. Leist & T. Brunner*, Thiazolides promote G1 cell cycle arrest in colorectal cancer cells by targeting the mitochondrial respiratory chain, Oncogene , 2020, 39: 2345–2357.

Xiufeng Xu, Peng Lü, Junjie Wang, Fengrong Xu, Lei Liang, Chao Wang, Yan Niu*, and Ping Xu*, Design, synthesis, and biological evaluation of 4-aminopyrimidine or 4,6-diaminopyrimidine derivatives as beta amyloid cleaving enzyme-1 inhibitors, Chem. Biol. Drug Des. , 2019, 93(5): 926-933. doi: 10.1111/cbdd.13489.

Gang Yan, Lina Hao, Yan Niu*, Wenjie Huang, Wei Wang, Fengrong Xu, Lei Liang, Chao Wang, Hongwei Jin, Ping Xu*, 2-Substituted-thio-N-(4-substituted-thiazol/1H-imidazol-2-yl)acetamides as BACE1 inhibitors: Synthesis, biological evaluation and docking studies,  Eur J Med Chem , 2017, 137: 462–475

Qi Sun, Bo Xu, Yan Niu*, Fengrong Xu, Lei Liang, Chao Wang, Jiapei Yu, Gang Yan, Wei Wang, Hongwei Jin*, Ping Xu*. Synthesis, Bioactivity, Docking and Molecular Dynamics Studies of Furan-Based Peptides as 20S Proteasome Inhibitors.  ChemMedChem , 2015, 10, 498–510.

Peng Liu, Yan Niu,* Chao Wang, Qi Sun, Yaya Zhai, Jiapei Yu,Jing Sun, Fengrong Xu, Gang Yan, Wenjie Huang, Lei Liang, Ping Xu*, 4-Oxo-1,4-dihydroquinoline-3-carboxamides as BACE-1 inhibitors: synthesis, biological evaluation and docking studies,  Eur J Med Chem.  2014, 79: 413- 421.

Chao Wang, Hao Zhang, Fengrong Xu, Yan Niu*, Yun Wu, Xin Wang, Yihong Peng, Jing Sun, Lei Liang and Ping Xu*, Substituted 3-Benzylcoumarins as Allosteric MEK1 Inhibitors: Design, Synthesis and Biological Evaluation as Antiviral Agents,  Molecules , 2013, 18, 6057-6091.

Yan Niu, Haifei Gao, Fengrong Xu, Lei Liang, Peng Liu, Chao Wang, Guanyu Yang, Qi Sun, Ping Xu*, Design, synthesis and in vitro biological evaluation of 3-styrylbenzimidamides as potential BACE1 inhibitors,  Letters in Drug Design & Discovery , 2013, 10 ( 4 ): 297-302

Yan Niu, Haifei Gao, Fengrong Xu, Chao Wang, Peng Liu, Guanyu Yang, Qi Sun, Ping Xu*, Synthesis, in vitro biological evaluation and molecular docking studies of benzimidamides as potential BACE1 inhibitors,  Chem Biol Drug Des , 2012, 80: 775–780

Yan Niu, Chao Ma, Hongwei Jin, Fengrong Xu, Haifei Gao, Peng Liu, Yongjian Li, Chao Wang, Guanyu Yang and Ping Xu*, The Discovery of Novel b-Secretase Inhibitors: Pharmacophore Modeling, Virtual Screening, and Docking Studies,  Chem Biol Drug Des , 2012, 79:972-80

Dong Wang, Liguo Yang, Jingjing Su, Yan Niu, Xiaoping Lei, Juan Xiong, Xiaohua Cao, Yinghe Hu, Bing Mei, Jin-Feng Hu, Attenuation of neurodegenerative phenotypes in Alzheimer-like presenilin1/presenilin 2 conditional double knockout mice by EUK1001, a promising derivative of xanomeline,  Biochemical and Biophysical Research Communications , 2011, 410: 229–234

Yan Niu, Yuehua Wang, Xiaomin Zou, Xiaoming Yang, Chao Ma, Yang Lü, Bo Zhou, Yue Yuan, Guanhua Du and Ping Xu*. Synthesis and preliminary evaluation of peptidomimetic inhibitors of human β-secretase.  European Journal of Medicinal Chemistry.  2010, 45: 2089–2094

Wen Si, Xuliang Zhang, Yan Niu, Huiting Yu, Xiaoping Lei, Huanxin Chen, Xiaohua Cao, A novel derivative of xanomeline improves fear cognition in aged mice,  Neuroscience Letters , 2010, 473: 115–119

Yihui Cui, Dong Wang, Wen Si, Wen Lu, Yan Niu, Xiaoping Lei, Yinhe Hu, Xiaohua Cao*, Enhancement of memory function in aged mice by a novel derivative of xanomeline,  Cell Research , 2008: 1-3