1．Min Jin, Congyun Tang, Yingying Li, Shuai Yang, Ying-Tao Yang, Lin Peng, Xiao-Nian Li, Wenjing Zhang, Zhili Zuo*, Fabien Gagosz, Liang-Liang Wang*, Enantioselective Access to Tricvclic T etrahydropyran Derivatives byaRemote Hydrogen Bonding Mediated Intramolecular IEDHDA Reaction. Nature Communications, (2021) 12:7188.

2．Rachakunta Munikishore, Liang-Liang Wang*, Shuqun Zhang, Qin-Shi Zhao, Zhili Zuo*, An efficient and concise synthesis of a selective small molecule non-peptide inhibitor of cathepsin L: KGP94. Bioorganic Chemistry, 116 (2021) 105317.

3．Sheng Guo a,c, Hang Xie b, Yu Lei a,c, Bin Liu a, Li Zhang c, Yechun Xu b,*, Zhili Zuo*, Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation. Bioorganic Chemistry, 110 (2021) 104767.

4．Guowei Xu, Yaqing Yang, Yanming Yang, Gao Song, Shanshan Li, Jiajun Zhang, Weimin Yang, Liang-Liang Wang,* Zhiying Weng,* Zhili Zuo*,  The Discovery, Design and Synthesis of Selective Agonist of Adenylyl Cyclase Type 2 by Virtual Screening Combining Biological Evaluation. European Journal of Medicinal Chemistry, 191 (2020), 112115.

5．Wenjiao Yang, Dingyuan Chen, Zhicheng He, Lutan Zhou, Ying Cai, Hui Mao, Na Gao*, Zhili Zuo*, Ronghua Yin*, Jinhua Zhao. NMR characterization and anticoagulant activity of the oligosaccharides from the fucosylated glycosaminoglycan isolated from Holothuria coluber Carbohydrate Polymers. Carbohydrate Polymers, 233 (2020) 115844.

6．Liang-Liang Wang, Lingmei Kong, Hui Liu , Yunqin Zhang, Li Zhang, Xingyong Liu, Feng Yuan, Yan Li, Zhili Zuo*,  Design and Synthesis of Novel Artemisinin Hybrids with Potent Activities Against Human Colorectal Cancer Cells in Vitro and in Vivo. European Journal of Medicinal Chemistry, 182 (2019) 111665.

7．Ying Cai, Wenjiao Yang, Xiaomei Li, Lutan Zhou, Zhongjuan Wang, Lisha Lin, Dingyuan Chen, Longyan Zhao, Zhongkun Li, Shubai Liu, Ronghua Yin^⁎, Zhili Zuo^⁎, Na Gao^⁎, Jinhua Zhao, Precise structures and anti-intrinsic tenase complex activity of three fucosylated glycosaminoglycans and their fragments. Carbohydrate Polymers, 224 (2019) 115146.

8．Zhiying Weng, Guowei Xu, Dingyuan Chen, Yaqing Yang, Gao Song, Wen Shen, Shuqun Zhang, LiangLiang Wang, Weimin Yang*, Zhili Zuo*，Discovery of a potent and selective adenylyl cyclase type 8 agonist by docking-based virtual screening. Bioorganic & Medicinal Chemistry Letters, 30 (2020) 126823.

9．Yeheng Zhou, Wei Sun Jiale Peng, Hui Yan, Li Zhang, Xingyong Liu, and Zhili Zuo*, Design, Synthesis and Biological Evaluation of Novel Copper-chelating Acetylcholinesterase Inhibitors with Pyridine and N-benzylpiperidine Fragments. Bioorganic Chemistry, 93 (2019) 103322.

10．            Li Y,Peng J, Li P, Du H, Li Y, Liu X, Zhang L, Wang LL, Zuo Z., Identification of Potential AMPK Activator by Pharmacophore Modeling, Molecular Docking and QSAR Study. Computational Biology and Chemistry,2019,79:165-176.

11．            Liang-Liang Wang*, Ting Jiang,  Peng-Hua Li, Rou-Jing Sun,  Zhili Zuo*, Asymmetric Syntheses of Spirooxindole-dihydroquinazolinones by Cyclization Reactions between N-substituted Anthranilamides and Isatins. Advanced Synthesis & Catalysis, 2018, 360, 4832 - 4836.

12．            Jiale Peng, Yaping Li, Yeheng Zhou, Li Zhang*, Xingyong Liu*, and Zhili Zuo*, Pharmacophore Modeling, Molecular Docking and Molecular Dynamics Studies on Natural Products Database to Discover Novel Skeleton as Non-Purine Xanthine Oxidase Inhibitors. Journal of Receptors and Signal Transduction, 2018, 38 (3): 246-55.

13．            Yaping Li, Jiale Peng, Yeheng Zhou, Penghua Li, Yingying Li, Xingyong Liu, Abu Nasar Siddique, Li Zhang*, Zhili Zuo*, Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1, Comput. Biol. Chem., 2018, 76: 53-60.

14．            Dong Wang, Shuqun Zhang, Zhe Chang, De-Xin Kong, Zhili Zuo, Quebrachitol: Global Status and Basic Research, Nat. Prod. Bioprospect., 2017, 7, 113–122.

15．             Shuqun Zhang, Zichun Lin, Yinglan Pu, Yunqin Zhang, Li Zhang, Zhili Zuo* Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors,Comput. Biol. Chem., 2017, 67, 38-47.

16．            Ying-lan Pu, Shu-qun Zhang, Zhe Chang, Yun-qin Zhang, Dong Wang, Li Zhang*, Yan Li *, Zhi-li Zuo*，Discovery of new dual binding TNKS inhibitors of Wnt Signaling Inhibition by pharmacophore modeling, molecular docking and Bioassay, Mol. BioSyst., 2017, 13, 363-370.

17．            Yun-qin Zhang, Shu-qun Zhang, Guo-wei Xu, Hui Yan, Ying-lan Pua, Zhi-li Zuo*, The discovery of new acetylcholinesterase inhibitors derived from pharmacophore modeling, virtual screening, docking simulation and bioassays, Mol. BioSyst., 2016, 12, 3734-3742.

18．            Shu-qun Zhang, Bo Hou, Huai-yu Yang, and Zhi-li Zuo*,Design and prediction of new acetylcholinesterase inhibitor via quantitative structure activity relationship of huprines derivatives, Arch. Pharm. Res., 2016, 39(5), 591-602.

19．            Lei Di, Yan-Ni Shi, Yong-Ming Yan, Li-Ping Jiang, Bo Hou, Xin-Long Wang，ZhiLi Zuo*，Ji-Jun Chen, Yong-Bin Chen, Cui-Ping Yang*, and Yong-Xian Cheng*, Natural Products from Aspongopus chinensis and Their Neural Stem CellProliferation Stimulating Properties, RSC Adv., 2015, 5, 70985-70991.

20．            Wei, Kun, Gang-Qiang Wang, Xue Bai, Yan-Fen Niu, He-Ping Chen,  Chun-Nan Wen, Zheng-Hui Li, Ze-Jun Dong, Zhi-Li Zuo*, Wen-Yong Xiong*, and Ji-Kai Liu*, Structure-Based Optimization and Biological Evaluation of Pancreatic Lipase Inhibitors as Novel Potential Antiobesity Agents, Nat. Prod. Bioprospect., 2015, 5(3),129-157

21．            Feng-Qing Xu, Fang-Cheng Xu, Bo Hou, Wei-Wei Fan, Cheng-Ting Zi, Yan Li, Fa-Wu Dong, Yu-Qing Liu, Jun Sheng, Zhi-Li Zuo*, and Jiang-Miao Hu*, Cytotoxic bibenzyl dimers from the stems of Dendrobium fimbriatum Hook, Bioorg. Med. Chem. Lett., 2014, 24(22), 5268-5273.

22．            Bo Hou, Ping-gui Yi*, Zhao-xu Wang, Shqun Zhang, Jin-hua Zhao, Ricardo-L Mancera, Yong-xian Cheng*, and Zhi-li Zuo*, Assignment of aromaticity of the classic heterobenzenes by three aromatic criteria, Computational and The-oretical Chemistry, 2014, 1046, 20-24.

23．            Zhi-Li Zuo*, Ling Guo, and Ricardo-L Mancera, Free energy of binding of coiled-coil complexes with different elec-trostatic environments: the influence of force field polarisation and capping, Nat. Prod. Bioprospect., 2014, 4(5), 285-295.

24．            Zhi-li Zuo, Neha S Gandhi, Katja-M Arndt, and Ricardo-L Mancera, Free energy calculations of the interactions of c-Jun-based synthetic peptides with the c-Fos protein, Biopolymers, 2012, 97(11), 899-909.

25．            Jing Deng, Ning Li, Zhi-li Zuo, Hong-chuan Liu, Oi-Wah Liew, Wei-jun Xu, Gang Chen, Xian-kun Tong, Wei Tang, Jin Zhu, Jian-ping Zuo, Hua-liang Jiang, Cai-Guang Yang*, Jian Li*, and Wei-liang Zhu*, Discovery of novel small molecule inhibitors of dengue viral NS2B-NS3 protease using virtual screening and scaffold hopping., J. Med. Chem., 2012, 55(14),  6278-6293.

26．            Wei-jun Xu, Gang Chen, Wei-liang Zhu*, and Zhi-li Zuo*, Identification of a sub-micromolar, non-peptide inhibitor of beta-secretase with low neural cytotoxicity through in silico screening Bioorg. Med. Chem. Lett., 2010, 20(19), 5763-5766.

27．            Wei-jun Xu , Gang Chen, Wei-liang Zhu*, and Zhi-li Zuo* , Molecular docking and structure–activity relationship stud-ies on benzothiazole based non-peptidic BACE-1 inhibitors, Bioorg. Med. Chem. Lett., 2010, 20(21), 6203-6207.

28．            Zhi-li Zuo, Neha-S Gandhi, and Ricardo-L Mancera, Calculations of the free energy of interaction of the c-Fos-c-Jun coiled coil: effects of the solvation model and the inclusion of polarization effects, J. Chem. Inf. Model, 2010, 50(12), 2201-2212.

29．            Wei-jun Xu, Gang Chen, Oi-Wah Liew, Zhi-li Zuo*, Hua-liang Jiang, and Wei-liang Zhu*, Novel non-peptide β-secretase inhibitors derived from structure-based virtual screening and bioassay, Bioorg. Med. Chem. Lett., 2009, 19(12), 3188-3192.