主要研究小分子化合物化学库、天然产物、多肽/糖肽、以及“协同治疗”分子的合成方法；同时，实验室也研究高通量筛选方法用于了解分子间的相互作用、编码及解码可干扰生物活性作用的小分子化合物。实验室的目标是发现药物先导化合物并优化为药物候选物用于治疗癌症及感染性疾病。
刘刚教授是我国最早从事组合化学和化学生物学研究者之一，成功搭建了由高通量合成技术、高通量现代分析技术、药物化学、有机化学、高分子化学（树脂）、计算化学、自动化技术、生物筛选技术、数据管理系统、以及样品保存和质控分析方法等多学科和技术支撑的系统组合化学技术平台，被专家鉴定为“整体处于国际先进水平”。多年来在小分子杂环化合物化学库的设计与组合合成、多肽化学以及多肽模拟物化学、有机化学、药物化学、以及免疫治疗、抗肿瘤和抗感染性疾病的药物研究方面都积累了丰富的研究及应用经验，取得了一些重要的结果。
实验室发现的紫杉醇或者多西紫杉醇与胞壁酰二肽衍生物物的共缀物“康莫他赛”及“信立他赛”，设计为通过拮抗NOD1 or NOD2信号通路的活化，负调节肿瘤化疗导致的炎性微环境，逆转化疗抵抗，进而抑制肿瘤的转移性生长。该项目的研究历时20余年，目前正在开展临床试验。
1. 模式识别受体NOD1/2拮抗剂逆转化疗抵抗抑制肿瘤转移性生长（J Extracell Vesicles, 2022; 11: e12264；J. Med. Chem. 2018, 61, 1519-1540; J. Med. Chem. 2017, 60 (12), 5162-5192.; J. Med. Chem. 2017, 60, 1219-1224; J. Med. Chem. 2011, 54(8): 2767-77; Glycoconj J 2008, 25: 415-425.）。
2. 天然(+)-Calanolide A化学库的合成及其抗HIV-1、抗结核杆菌活性及靶点和结核单细胞荧光诊断试剂研究(Chem Commun (Camb). 2021, 57, 13174-13177；ACS Infect. Dis. 2018, 4, 771-787; J. Med. Chem., 2014, 57, 3755-3772.; Antimicrob. Agents Chemother. 2012, 56(1): 341-351; J. Med. Chem. 2010, 53, 1397-1401; J. Med. Chem. 2008, 51, 1432-1446. )。
3. 天然产物全合成及小分子杂环合成及药物化学(J. Med. Chem., 2022, 65, 21, 14891-915.; Angew. Chem. Int. Ed., 2016, 55(24): 6992-6; Org Lett 2015, 17(16): 4110-3.)。
代表性文章
1. Xiduan Wei, Jingjia Ye, Yamen Pei, Chunting Wang, Hongzhen Yang, Jingyuan Tian, Guangxu Si, Yao Ma*, Kun Wang*, Gang Liu*, Extracellular vesicles from colorectal cancer cells promote metastasis via the NOD1 signaling pathway, J Extracell Vesicles, 2022, 11: e12264.
2. Wenjun YU, Yao Ma, Xilei Xie, Shiping Fang, Yi Dong*, Gang LIU*, Identification of 1,4-Benzodiazepine-2,5-dione Derivatives as Protein Synthesis Inhibitors with Highly Potent Anticancer Activity, J. Med. Chem. 2022, 65(21), 14891-14915.
3. Xueyuan Li, Pengfei Geng, Xiaoqiao Hong, Zhaogang Sun, Gang Liu*, Detecting Mycobacterium Tuberculosis using a nitrofuranyl calanolide–trehalose probe based on nitroreductase Rv2466c, Chem Commun (Camb). 2021, 57, 13174-13177.
4. Chunting Wang, Yameng Pei, Lei Wang, Ye Xiang, Yao Ma*, Gang Liu*, Constrain the Conformation: Discovery of (1H-pyrazolo[3,4-c]pyridin-5-yl)sulfonamide Analogues as Hepatitis B Virus Capsid Assembly Modulator, J. Med. Chem., 2020, 63, 6066-6089.
5. Yao Ma, Dawei Yin, Hai Qian*, Gang Liu*, Discovery of potent inhibitors against P-glycoprotein-mediated multidrug resistance aided by late-stage functionalization of 2-(4-(pyridin-2-yl)phenoxy)pyridine analogue, J. Med. Chem. 2020, 63, 5458-5476.
6. Ran Mu, Chengcheng Kong, Wenjun Yu, Hongyao Wang, Jie Wu, Xueyuan Li, Selin Somersan-Karakaya, Haitao Li, Zhaogang Sun*, Gang LIU*, Nitrooxidoreductase Rv2466c-Dependent Fluorescent Probe for Mycobacterium tuberculosis Diagnosis and Drug Susceptibility Testing, ACS Infect. Dis. 2019, 5(6), 949-961.
7. Xiaoming Wen, Purong Zheng, Yao Ma, Yingye Ou, Weixin Huang, Shuo Li, Shoujia Liu, Xuan Zhang, Ziyu Wang, Qianli Zhang, Wenming Cheng, Ruwen Lin, Hongzu Li, Youyou Cai, Chunyun Hu, Ningbin Wu, Long Wan, Tingting Pan, Jinlong Yao, Xuelu Bei, Wei-Bin Wu, Jian Jin, Jie Yan*, and Gang Liu*, Salutaxel, a conjugate of docetaxel and a muramyl dipeptide (MDP) analogue, acts as multi-functional prodrug that inhibits tumor cell growth and metastasis, J. Med. Chem. 2018, 61, 1519-1540.
8. Suhua Wang, Jingshu Yang, Xueyuan Li, Zijie Liu, Youzhen Wu, Guangxu Si, Yiran Tao, Nan Zhao, Xiao Hu, Yao Ma*, Gang Liu*, Discovery of 1,4-Benzodiazepine-2,5-dione (BZD) Derivatives as Dual Nucleotide Binding Oligomerization Domain Containing 1 /2 (NOD1/NOD2) Antagonists Sensitizing Paclitaxel (PTX) to Suppress Lewis Lung Carcinoma (LLC) Growth In Vivo, J. Med. Chem. 2017, 60 (12), 5162–5192.
9. Yi Dong, Suhua Wang, Chunting Wang, Zihua Li, Yao Ma*, Gang Liu*, Antagonizing NOD2 Signaling with Conjugates of Paclitaxel and Muramyl Dipeptide Derivatives Sensitizes Paclitaxel Therapy and Significantly Prevents Tumor Metastasis, J. Med. Chem. 2017, 60, 1219-1224.
10. Yameng Pei, Chunting Wang, S. Frank Yan*, Gang Liu*，Past, Current, and Future Developments of Therapeutic Agents for Treatment of Chronic Hepatitis B Virus Infection，J. Med. Chem. 2017, 60, 6461-6479. Invited perspective.
11. Chong Tian, Xiaoqiang Lei, Yuanhao Wang, Zhen Dong, Gang Liu* and Yefeng Tang*, Total Syntheses of Periconiasins A-E, Angew. Chem. Int. Ed., 2016, 55(24): 6992-6.
12. Purong Zheng, Selin Somersan Karakaya, Shichao Lu, Julia Roberts, Maneesh Pingle, Thulasi Warrier, David Little, Xiaoyong Guo, Steven Brickner, Carl F. Nathan*, Ben Gold*, Gang Liu* Synthetic Calanolides with Bactericidal Activity Against Replicating and Non-replicating Mycobacterium tuberculosiss, J. Med. Chem. 2014, 57(9), 3755–3772.
13. Yi Dong, Gang Liu*，Rh-Catalyzed Sulfonic Acid Group Directed C-H Olefination of Arenes, Chem. Comm. 2013, 49, 8066-8068.
14. Xiaofan Lu, Li Liu, Xu Zhang, Terrence Lau, Stephen Kwok-Wing Tsui, Yuanxi Kang, Purong Zheng, Gang Liu* and Zhiwei Chen*, F18, a novel small molecule NNRTI, inhibits HIV-1 replication using distinct binding motifs, Antimicrob. Agents Chemother. 2012, 56(1): 341-351.
15. Rui Liu, Zhuhui Huang, Michael G. Murray, Xiaoyong Guo, Gang Liu*, Quinoxalin-2(1H)-One Derivatives As Inhibitors Against Hepatitis C Virus, J. Med. Chem. 2011, 54, 5747–5768.
16. Yao Ma, Nan Zhao, Gang Liu*, Conjugate (MTC-220) of Muramyl Dipeptide Analogue and Paclitaxel Prevents Both Tumor Growth and Metastasis in Mice, J. Med. Chem., 2011, 54 (8), 2767–2777.
17. Gang Li, Dongmei Wang, Mingna Sun, Guangyan Li, Jinfeng Hu, Yun Zhang, Yuhe Yuan, Haijie Ji, Naihong Chen*, Gang Liu*. Discovery and Optimization of Novel 3-Piperazinyl Coumarin Antagonist of Chemokine – like factor 1 with oral Anti-asthma activity in mice. J. Med. Chem. 2010, 53 (4), 1741–1754.
18. Hai Xue, Xiaofan Lu, Purong Zheng, Li LIU, Chunyan Han, Jinping HU, Zijie Liu, Tao MA, Yan LI, Lin WANG , Zhiwei CHEN*, Gang LIU*, Highly suppressing wide type HIV-1 and Y181C mutation by 10-Chloromethyl-11-Demethyl-12-oxo calanolide A with druggable profile. J. Med. Chem. 2010, 53, 1397–1401.
19. Leilei Zhang, Yu Yan, Zijie Liu, Abliz Zeper, Gang Liu*, Identification of Peptide Substrate and Small Molecule Inhibitors of Testis-specific Serine/Threonine Kinase1 (TSSK1) By the Developed Assays, J. Med. Chem. 2009, 52, 4419-4428.
20. Fa Zhang, Wei Zhang, Yan Zhang, Dennis P. Curran, and Gang Liu*, Synthesis and Applications of Light-Fluorous Glycosyl Donor, J. Org. Chem. 2009, 74 (6), 2594-2597.
21. Tao MA, Li LIU, Hai XUE, Li LI, Chunyan HAN, Lin WANG, Zhiwei CHEN, Gang LIU*, The Chemical Library and Structure-Activity Relationship of Calanolide-A Analogues against HIV-1, J. Med. Chem. 2008, 51, 1432-1446.
