药物分子设计与合成，针对肿瘤、糖尿病和精神神经系统等疾病领域的生物大分子靶标，整合结构生物学和理性药物分子设计策略，设计合成新结构的小分子化学实体，寻找新机制和新机构的先导结构，开展活性和成药性优化，进行新药创制。

1. Discovery of Isobenzofuran-1(3H)‑one Derivatives as Selective TREK‑1 Inhibitors with In Vitro and In Vivo Neuroprotective Effects. Kaiyue Liu, Yunyun Ji, Yiming Xie, Chengyan Wang, Jie Zhou, Ziyi Wei, Xiaoyu Wang, Xiaotong Zheng, Yao Cen, Fan Zhang, and Bailing Xu, J. Med. Chem., 2025, 68, 5804-5823.
2. Discovery of Novel Pyrimidine Derivatives as Human Pin1 Covalent Inhibitors, Meizhen Tian, Xiaoyu Wang, Guodong Tang, Guonan Cui, Jie Zhou, Jing Jin, and Bailing Xu, ACS Med. Chem. Lett., 2025, 16, 101-108.
3. Engaging an engineered PARP-2 catalytic domain mutant to solve the complex structures harboring approved drugs for structure analyses, Xiaoyu Wang, Jie Zhou, Bailing Xu, Bio. Chem. 2025, 160, 15, 108471
4. Employing a Highly Potent Fluorescence Probe to Discover a PARP-1/2 Binder and the Complex Structures Analysis, Xiaoyu Wang, Chengyan Wang, Jinruo Li, Jie Zhou, Bailing Xu, ChemMedChem, 2025, e202500168
5. Discovery of 4‑(Arylethynyl)piperidine Derivatives as Potent Nonsaccharide O‑GlcNAcase Inhibitors for the Treatment of Alzheimer’s Disease, Zihan Cheng, Nianying Shang, Xiaoyu Wang, Yuying Kang, Jie Zhou, Jiaqi Lan, Jinping Hu, Ying Peng, and Bailing Xu, J. Med. Chem., 2024, 67,14292-14312.
6. Discovery of 2-Ethoxy-5-isobutyramido-N-1-substituted Benzamide Derivatives as Selective Kv2.1 Inhibitors with in Vivo Neuroprotective Effects, Jie Zhou, Weiping Wang, Dong Liu, Shaofeng Xu, Xue Wang, Xinyuan Zhang, Xiaoyu Wang, Yan Li, Li Sheng, Xiaoliang Wang, Bailing Xu, J. Med. Chem., 2024, 67, 213-233.
7. Discovery of Quinazoline-2,4(1H,3H) dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors-Design, Synthesis, in Vivo Antitumor Activity, and X ray Crystal Structure Analysis, Jie Zhou, Tingting Du, Xiaoyu Wang, Haiping Yao, Jialing Deng, Yan Li, Xiaoguang Chen, Li Sheng, Ming Ji, and Bailing Xu, J. Med. Chem., 2023, 66, 14095-14115.
8. An in Silico Investigation of Kv2.1 Potassium Channel: Model Building and Inhibitors Binding Sites Analysis, Xiaoyu Wang, Xinyuan Zhang, Jie Zhou, Weiping Wang, Xiaoliang Wang, and Bailing Xu, Mol. Inform., 2023, e202300072.
9. Discovery of N Arylsulfonyl-Indole-2-Carboxamide Derivatives as Galectin 3 and Galectin 8 C Terminal Domain Inhibitors, Haoming Zhang, Xiaoyu Wang, Yanjun Wan, Liheng Liu, Jie Zhou, Pingping Li, and Bailing Xu, ACS Med. Chem. Lett., 2023, 14, 1257-1265.
10. Discovery of Novel Indole Derivatives as Fructose-1,6- bisphosphatase Inhibitors and X ray Cocrystal Structures Analysis, Xiaoyu Wang, Rui Zhao, Wenming Ji, Jie Zhou, Quan Liu, Linxiang Zhao, Zhufang Shen, Shuainan Liu, and Bailing Xu, ACS Med. Chem. Lett., 2022, 13, 118-127.
11. Discovery of 3, 6-Disubstituted Isobenzofuran-1(3H)-ones as Novel Inhibitors of Monoamine Oxidases, Kaiyue Liu, Shiqi Zhou, Jie Zhou, Ruxue Bo, Xiaoyu Wang, Tong Xu, Yuhe Yuan, Bailing Xu, Bioorg. Med. Chem. Lett., 2022, 67, 128748-128755.
12. Discovery of Quinazoline-2,4(1H,3H) dione Derivatives Containing 3-Substituted Piperizines as Potent PARP-1/2 Inhibitors―Design, Synthesis, in Vivo Antitumor Activity, and X ray Crystal Structure Analysis，Jie Zhou, Ming Ji, Xiaoyu Wang, Hailong Zhao, Ran Cao, Jing Jin, Yan Li, Xianhong Chen, Li Sheng, Xiaoguang Chen, and Bailing Xu, J. Med. Chem., 2021, 64, 16711-16730.
13. Design, Synthesis and Biological Evaluation of Novel Thiazole-based Derivatives as Human Pin1 Inhibitors, Lifei Du, Xiaoyu Wang, Guonan Cui, Bailing Xu, Bioorg. Med. Chem., 2021, 29, 115878-115891.
14. Discovery of N-arylsulfonyl-indole-2-carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors―Design, Synthesis, in Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis, Jie Zhou, Jianbo Bie, Xiaoyu Wang, Quan Liu, Rongcui Li, Hualong Chen, Jinping Hu, Hui Cao, Wenming Ji, Yan Li, Shuainan Liu, Zhufang Shen, Bailing Xu, J. Med. Chem., 2020, 63, 10307-10329.
15. Design, Synthesis and Biological Evaluation of Indole-2-carboxylic Acid Derivatives as IDO1/TDO Dual Inhibitors, Cui Guonan, Lai Fangfang, Wang Xiaoyu, Chen Xiaoguang, Xu Bailing, Eur. J. Med. Chem., 2020, 188, 111985-112005.
16. Discovery of Quinazoline-2,4(1H,3H)-dione Derivatives as Novel PARP1/2 Inhibitors: Design, Synthesis and Their Antitumor Activity, Zhou jie, Ji Ming, Yao Haiping, Cao Ran, Zhao Hailong, Wang Xiaoyu, Chen Xiaoguang, Xu Bailing, Org. Biomol. Chem., 2018, 16, 3189-3202.
17. Synthesis and Biological Evaluation of Pyrimidine Derivatives as Novel Pin1 Inhibitors, Cui Guonan, Jin Jing, Chen Hualong, Cao Ran, Chen Xiaoguang, Xu Bailing, Bioorg. Med. Chem., 2018, 26, 2186-2197.
18. Discovery of 2-Substituted 1H-Benzo[d]imidazole-4-carboxamide Derivatives as Novel Poly(ADP-ribose)polymerase-1 Inhibitors with in Vivo Anti-tumor Activity, Zhou jie, Ji Ming, Zhu Zhixiang, Cao Ran, Chen Xiaoguang, Xu Bailing, Eur. J. Med. Chem., 2017, 132, 26-41.
19. Discovery of Novel Quinazoline-2,4(1H,3H)-dione Derivatives as Potent PARP-2 Selective Inhibitors, Hailong Zhao, Ming Ji, Guonan Cui, Jie zhou, Fangfang Lai, Xiaoguang Chen, Bailing Xu, Bioorg. Med. Chem., 2017, 25, 4045-4054.
20. Synthesis and Pin1 Inhibitory Activity of Thiazole Derivatives, Hailong Zhao, Guonan Cui, Jing Jin, Xiaoguang Chen, Bailing Xu, Bioorg. Med. Chem., 2016, 24, 5911-5920.
21. Discovery of 1-Substituted Benzyl-quinazoline-2,4(1H,3H)-dione Derivatives as Novel Poly(ADP-ribose)polymerase-1 Inhibitors, Haiping Yao, Ming Ji , Zhixiang Zhu, Jie zhou, Ran Cao, Xiaoguang Chen, Bailing Xu, Bioorg. Med. Chem., 2015, 23, 681-693.
22. Discovery of Novel Indole Derivatives as Allosteric Inhibitors of Fructose-1,6-bisphosphatase, Jianbo Bie, Shuainan Liu, Zhanmei Li, Yongzhao Mu, Bailing Xu, Zhufang Shen, Eur. J. Med. Chem., 2015, 90, 394-405.
23. Design, Synthesis and Biological Evaluation of 7-Nitro-1H-indole-2-carboxylic Acid Derivatives as Allosteric Inhibitors of Fructose-1,6-bisphosphatase, Jianbo Bie, Shuainan Liu, Jie Zhou, Bailing Xu, Zhufang Shen, Bioorg. Med. Chem., 2014, 22, 1850-1862.
24. Synthesis and Biological Evaluation of Novel Quinoxalinone-based HIV-1 Reverse Transcriptase Inhibitors, Jie Zhou, Mingyu Ba, Bo Wang, Haibo Zhou, Jianbo Bie, Decai Fu, Yingli Cao, Bailing Xu, Ying Guo, Med. Chem. Commun., 2014, 5, 441-444.
25. Synthesis and Antiproliferative Evaluation of Novel Benzoimidazole-contained Oxazole-bridged Analogs of Combretastatin A-4, Jie Zhou, Jing Jin, Yi Zhang, Yuwen, Yin, Xiaoguang Chen, Bailing Xu, Eur. J. Med. Chem., 2013, 68, 222-232.