Manuscript under review
[1] Yu, J.-L.; Wang, Y.-G.; Peng, J.; Wu, J.-W.; Zhou, C.; Li, G.-B. * Geometric deep learning-enabled metal site identification and grafting. Fundmental Research (In press)
[2] Yu, J.-L.; Zhou, C.; Ning, X.-L.; Mou, J.; Meng, F.-B.; Wu, J.-W.; Liu, X.-G*; Li, G.-B*. Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping, In submission
Publications
[92] Zhou, C.; Cai, C.-P.; Huang, X.-T.; Yu, J.-L.; Fang, J.-S.*; Li, G.-B. * TarKG: A Comprehensive Biomedical Knowledge Graph for Target Discovery. Bioinformatics 2024, 40. [ Link to DownLoad ]
[91] Yan, Y.-H.; Wei, L.-L.; Wu, J.-W.; Wei, S.-Q.; Jiang, Y.-Y.; Yang, L.-L.; Li, G.-B. * Discovering New Metallo-Deubiquitinase CSN5 Inhibitors by a Non-Catalytic Activity Assay Platform. Journal of Medicinal Chemistry 2024, 67, 14649–14667. [ Link to DownLoad ]
[90] Wang, W.-J.*; Dong, X.-M.; Li, G.-B. * Macrocyclic peptides: up-and-coming weapons to combat antimicrobial resistance. Signal Transduct Target Ther 2024, 9, 81. [ Link to DownLoad ]
[89] Mou, J.; Ning, X.-L.; Wang, X.-Y.; Hou, S.-Y.; Meng, F.-B.; Zhou, C.; Wu, J.-W.; Li, C.; Jia, T.; Wu, X.; Wu, Y.; Chen, Y.; Li, G.-B. * X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson’s Disease Mouse Model. J. Med. Chem. 2024, 67, 8730-8756. [ Link to DownLoad ]
[88] He, P.; Du, L.; Dai, Q.; Li, G.-B.; Yu, B. *; Chang, L. * Design, synthesis and biological evaluation of structurally new 4-indolyl quinazoline derivatives as highly potent, selective and orally bioavailable EGFR inhibitors. Bioorganic Chemistry 2024, 142, 106970. [ Link to DownLoad ]
[87] Duan, Q.-Q.; Wang, H.; Su, W.-M.; Gu, X.-J.; Shen, X.-F.; Jiang, Z.; Ren, Y.-L.; Cao, B.; Li, G.-B.; Wang, Y. *; Chen, Y.-P. * TBK1, a prioritized drug repurposing target for amyotrophic lateral sclerosis: evidence from druggable genome Mendelian randomization and pharmacological verification in vitro. BMC Medicine 2024, 22, 96. [ Link to DownLoad ]
[86] Yan, Y.-H.; Zhang, T.-T.; Li, R.; Wang, S.-Y.; Wei, L.-L.; Wang, X.-Y.; Zhu, K.-R.; Li, S.-R.; Liang, G.-Q.; Yang, Z.-B.; Yang, L.-L.; Qin, S.*; Li, G.-B. * Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-β-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J. Med. Chem. 2023, 66, 13746-13767. [ Link to DownLoad ]
[85] Yan, Y.-H.; Ding, H.-S.; Zhu, K.-R.; Mu, B.-S.; Zheng, Y.; Huang, M.-Y.; Zhou, C.; Li, W.-F.; Wang, Z.; Wu, Y.*; Li, G.-B. * Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-β-lactamase inhibitors. Eur. J. Med. Chem. 2023, 257, 115473. [ Link to DownLoad ]
[84] Wu, S.; Feng, Y.; Yang, Y.; Zhu, K.; Wang, S.; Wang, X.; Li, G.-B.; Zong, Z. * Characterization of a novel carbapenem-hydrolysing β-lactamase OXA-1041 in Escherichia coli. Journal of Antimicrobial Chemotherapy 2023, 78, 1288–1294. [ Link to DownLoad ]
[83] Mou, L.; Yang, L.; Hou, S.; Wang, B.; Wang, X.; Hu, L.; Deng, J.; Liu, J.; Chen, X.; Jiang, Y.; Zhang, W.; Lei, P.; Wang, L.; Li, R.; Fu, P.; Li, G.-B.; Ma, L. *; Yang, L. * Structure–Activity Relationship Studies of 2,4,5-Trisubstituted Pyrimidine Derivatives Leading to the Identification of a Novel and Potent Sirtuin 5 Inhibitor against Sepsis-Associated Acute Kidney Injury. J. Med. Chem. 2023, 66, 11517–11535. [ Link to DownLoad ]
[82] He, H.-J.; Wang, R.-Q.; Wan, L.-X.; Zhou, L.-Y.; Li, H.-Y.; Li, G.-B. ; Xiao, Y.-C. *; Chen, F.-E. * Organocatalytic Asymmetric Morita–Baylis–Hillman Reaction of Isatins with Vinyl Sulfones. The Journal of organic chemistry 2023, 88, 3802–3807. [ Link to DownLoad ]
[81] Gu, X.-J.; Su, W.-M.; Dou, M.; Jiang, Z.; Duan, Q.-Q.; Yin, K.-F.; Cao, B.; Wang, Y.; Li, G.-B. ; Chen, Y.-P. * Expanding causal genes for Parkinson's disease via multi-omics analysis. npj Parkinson's Disease 2023, 9, 146. [ Link to DownLoad ]
[80] Deng, J.; Liu, Z.-M.; Zhu, K.-R.; Cui, G.-L.; Liu, L.-X.; Yan, Y.-H.; Ning, X.-L.; Yu, Z.-J.; Li, G.-B. *; Qi, Q.-R.* New ε-N-thioglutaryl-lysine derivatives as SIRT5 inhibitors: Chemical synthesis, kinetic and crystallographic studies. Bioorganic Chemistry 2023, 135, 106487. [ Link to DownLoad ]
[79] Yu, J.-L.; Wu, S.; Zhou, C.; Dai, Q.-Q.; Schofield, Christopher J.; Li, G.-B. * MeDBA: the Metalloenzyme Data Bank and Analysis platform. Nucleic Acids Research 2023, 51, D593-D602. [ Link to DownLoad ]
[78] Yang, Y.; Yan, Y.-H.; Schofield, C. J.; McNally, A.; Zong, Z.*; Li, G.-B.* Metallo-β-lactamase-mediated antimicrobial resistance and progress in inhibitor discovery. Trends in Microbiology 2023. [ Link to DownLoad ]
[77] Liang, G.-Q.; Deng, J.; Wu, C.-X.; Li, W.-J.; Hu, Y.-F.; Song, Y.-Q.; Yin, X.-C.; He, Q.; Xiao, Y.-C. *; Li, G.-B. * Design, Synthesis, and Biological Evaluation of Boron-Containing β-Lactamase Inhibitors: Closed-Loop Education Experiences in an Undergraduate Medicinal Chemistry Course. Journal of Chemical Education 2023, 100, 803-810. [ Link to DownLoad ]
[76] Dong, G.; Zuo, J.; Yu, J.; Xu, J.; Gao, G.; Li, G.-B.; Zhao, W. *; Yu, B. * Structure-Based Design of the Indole-Substituted Triazolopyrimidines as New EED-H3K27me3 Inhibitors for the Treatment of Lymphoma. J. Med. Chem. 2023, 66, 1063-1081. [ Link to DownLoad ]
[75] Yu, J.-L.; Li, G.-B. * Advances in Computer-aided Metalloenzyme-targeted Drug Discovery. Chinese Journal of Modern Applied Pharmacy 2022, 39, 2828-2833. [ Link to DownLoad ]
[74] Yu, J.-L.; Dai, Q.-Q.; Li, G.-B. * Deep learning in target prediction and drug repositioning: recent advances and challenges. Drug Discovery Today 2022. [ Link to DownLoad ]
[73] Yan, Y.-H.; Li, W.; Chen, W.; Li, C.; Zhu, K.-R.; Deng, J.; Dai, Q.-Q.; Yang, L.-L.; Wang, Z. *; Li, G.-B. * Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-β-lactamase inhibitors. Eur. J. Med. Chem. 2022, 228, 113965. [ Link to DownLoad ]
[72] Wang, H.-L.; Ma, X.; Guan, X.-Y.; Song, C.; Li, G.-B.; Yu, Y.-M. *; Yang, L.-L. * Potential synthetic lethality for breast cancer: A selective sirtuin 2 inhibitor combined with a multiple kinase inhibitor sorafenib. Pharmacological Research 2022, 177, 106050. [ Link to DownLoad ]
[71] Li, R.; Su, H.; Chen, W.; Yan, Y.-H.; Zhou, C.; Mou, L.; Yang, H.; Qian, S.; Wang, Z.; Yang, L.; Li, G.-B. * Design, Synthesis, and Biological Evaluation of New 1H-Imidazole-2-Carboxylic Acid Derivatives as Metallo-β-Lactamase Inhibitors. Bioorg. Med. Chem. 2022, 72, 116993. [ Link to DownLoad ]
[70] Li, G.; Dai, Q.-Q.; Li, G.-B. * MeCOM: A Method for Comparing Three-Dimensional Metalloenzyme Active Sites. Journal of chemical information and modeling 2022, 62, 730-739. [ Link to DownLoad ]
[69] Dai, Q.-Q.; Yu, J.-L.; Li, G.-B. * Recent Advances in Deep Learning Aided Drug Discovery. Progress in Pharmaceutical Sciences 2022, 46, 60-70. [ Link to DownLoad ]
[68] Yuan, S.; Wang, B.; Dai, Q.-Q.; Zhang, X.-N.; Zhang, J.-Y.; Zuo, J.-H.; Liu, H.; Chen, Z.-S.; Li, G.-B.; Wang, S. *; Liu, H.-M. *; Yu, B. * Discovery of New 4-Indolyl Quinazoline Derivatives as Highly Potent and Orally Bioavailable P-Glycoprotein Inhibitors. J. Med. Chem. 2021. [ Link to DownLoad ]
[67] Yang, F.; Su, H.; Deng, J.; Mou, L.; Wang, H.; Li, R.; Dai, Q.-Q.; Yan, Y.-H.; Qian, S.; Wang, Z.; Li, G.-B.; Yang, L. * Discovery of new human Sirtuin 5 inhibitors by mimicking glutaryl-lysine substrates. Eur. J. Med. Chem. 2021, 225, 113803. [ Link to DownLoad ]
[66] Yan, Y.-H.; Li, Z.-F.; Ning, X.-L.; Deng, J.; Yu, J.-L.; Luo, Y.; Wang, Z.; Li, G.; Li, G.-B. *; Xiao, Y.-C. * Discovery of 3-Aryl Substituted Benzoxaboroles as Broad-Spectrum Inhibitors of Serine- and Metallo-β-Lactamases. Bioorg. Med. Chem. Lett. 2021, 41, 127956. [ Link to DownLoad ]
[65] Xiao, Y.-C. *; Yu, J.-L.; Dai, Q.-Q.; Li, G.; Li, G.-B. * Targeting Metalloenzymes by Boron-Containing Metal-Binding Pharmacophores. J. Med. Chem. 2021, 64, 17706-17727. [ Link to DownLoad ]
[64] Xiao, Y.-C.; Chen, X.-P.; Deng, J.; Yan, Y.-H.; Zhu, K.-R.; Li, G.; Yu, J.-L.; Brem, J.; Chen, F.; Schofield, C. J. *; Li, G.-B. * Design and enantioselective synthesis of 3-(α-acrylic acid) benzoxaboroles to combat carbapenemase resistance. Chem. Commun. 2021, 57, 7709-7712. [ Link to DownLoad ]
[63] Shen, Z.; Yan, Y.-H.; Yang, S.; Zhu, S.; Yuan, Y.; Qiu, Z.; Jia, H.; Wang, R.; Li, G.-B. *; Li, H. * ProfKin: A comprehensive web server for structure-based kinase profiling. Eur. J. Med. Chem. 2021, 225, 113772. [ Link to DownLoad ]
[62] Ning, X.-L.; Li, Y.-Z.; Huo, C.; Deng, J.; Gao, C.; Zhu, K.-R.; Wang, M.; Wu, Y.-X.; Yu, J.-L.; Ren, Y.-L.; Luo, Z.-Y.; Li, G.; Chen, Y.; Wang, S.-Y.; Peng, C.; Yang, L.-L.; Wang, Z.-Y.; Wu, Y.; Qian, S. *; Li, G.-B. * X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J. Med. Chem. 2021, 64, 8303-8332. [ Link to DownLoad ]
[61] Huang, R.; Guo, F.; Li, Y.; Liang, Y.; Li, G.-B.; Fu, P. *; Ma, L. * Activation of AMPK by triptolide alleviates nonalcoholic fatty liver disease by improving hepatic lipid metabolism, inflammation and fibrosis. Phytomedicine 2021, 92, 153739. [ Link to DownLoad ]
[60] Dai, Q.; Yan, Y.; Ning, X.; Li, G.; Yu, J.; Deng, J.; Yang, L.; Li, G.-B. * AncPhore: A versatile tool for anchor pharmacophore steered drug discovery with applications in discovery of new inhibitors targeting metallo-β-lactamases and indoleamine/tryptophan 2,3-dioxygenases. Acta Pharmaceutica Sinica B 2021, 11, 1931-1946. [ Link to DownLoad ]
[59] Yang, L.-L.; Wang, H.-L.; Yan, Y.-H.; Liu, S.; Yu, Z.-J.; Huang, M.-Y.; Luo, Y.; Zheng, X.; Yu, Y. *; Li, G.-B. * Sensitive fluorogenic substrates for sirtuin deacylase inhibitor discovery. Eur. J. Med. Chem. 2020, 192, 112201. [ Link to DownLoad ]
[58] Yan, Y.-H.; Li, G.; Li, G.-B. * Principles and current strategies targeting metallo-β-lactamase mediated antibacterial resistance. Medicinal Research Reviews 2020, 40, 1558-1592. [ Link to DownLoad ]
[57] Yan, Y.-H.; Chen, J.; Zhan, Z.; Yu, Z.-J.; Li, G.; Guo, L.; Li, G.-B.; Wu, Y.; Zheng, Y. * Discovery of mercaptopropanamide-substituted aryl tetrazoles as new broad-spectrum metallo-β-lactamase inhibitors. RSC Adv. 2020, 10, 31377-31384. [ Link to DownLoad ]
[56] Sun, Y.; Liao, X.; Huang, Z.; Xie, Y.; Liu, Y.; Ma, C.; Jiang, B.; Zhang, L.; Yan, Y.; Li, G.-B.; Cheng, X.; Yin, Q.; Ding, C. Z.; Shen, L.; Li, J.; Chen, S.; Wei, Y.; Wang, Z.; Wei, X. * Therapeutic Effect and Mechanisms of the Novel Monosulfactam 0073. Antimicrob Agents Chemother 2020, 64, e00529-00520. [ Link to DownLoad ]
[55] Shi, Y.; Xing, H.; Huang, T.; Liu, X.; Chen, J.; Guo, X.; Li, G.-B. *; Wu, Y. * Divergent C-H activation synthesis of chalcones, quinolones and indoles. Chem. Commun. 2020, 56, 1585-1588. [ Link to DownLoad ]
[54] Li, G.; Su, Y.; Yan, Y.-H.; Peng, J.-Y.; Dai, Q.-Q.; Ning, X.-L.; Zhu, C.-L.; Fu, C.; McDonough, M. A.; Schofield, C. J.; Huang, C. *; Li, G.-B. * MeLAD: an integrated resource for metalloenzyme-ligand associations. Bioinformatics 2020, 36, 904-909. [ Link to DownLoad ]
[53] Li, G.; Ning, X.; Li, G.-B. * Recent Advances in Metal Binding Pharmacophores Targeting Metalloenzymes. Progress in Pharmaceutical Sciences 2020, 44, 667-680. [ Link to DownLoad ]
[52] Hu, Y.; Wang, T.; Liu, Y.; Nie, R.; Yang, N.; Wang, Q.; Li, G.-B. *; Wu, Y. * Practical Synthesis of Benzimidazo[1,2-a]quinolines via Rh(III)-Catalyzed C-H Activation Cascade Reaction from Imidamides and Anthranils. Org Lett 2020, 22, 501-504. [ Link to DownLoad ]
[51] Du, J.; Guo, J.; Kang, D.; Li, Z.; Wang, G.; Wu, J.; Zhang, Z.; Fang, H. *; Hou, X. *; Huang, Z. *; Li, G.-B. *; Lu, X. *; Liu, X. *; Ouyang, L. *; Rao, L. *; Zhan, P. *; Zhang, X. *; Zhang, Y. * New techniques and strategies in drug discovery. Chinese Chemical Letters 2020, 31, 1695-1708. [ Link to DownLoad ]
[50] Chen, J.; Huang, T.; Gong, X.; Yu, Z.-J.; Shi, Y.; Yan, Y.-H.; Zheng, Y.; Liu, X.; Li, G.-B. *; Wu, Y. * Ruthenium-Catalyzed meta-Selective C-H Nitration of Biologically Important Aryltetrazoles. Advanced Synthesis & Catalysis 2020, 362, 2984-2989. [ Link to DownLoad ]
[49] Yang, L.-L.; Xu, W.; Yan, J.; Su, H.-L.; Yuan, C.; Li, C.; Zhang, X.; Yu, Z.-J.; Yan, Y.-H.; Yu, Y.; Chen, Q.; Wang, Z.; Li, L.; Qian, S. *; Li, G.-B. * Crystallographic and SAR analyses reveal the high requirements needed to selectively and potently inhibit SIRT2 deacetylase and decanoylase. MedChemComm 2019, 10, 164-168. [ Link to DownLoad ]
[48] Wang, Y.-L.; Liu, S.; Yu, Z.-J.; Lei, Y.; Huang, M.-Y.; Yan, Y.-H.; Ma, Q.; Zheng, Y.; Deng, H.; Sun, Y.; Wu, C.; Yu, Y.; Chen, Q.; Wang, Z.; Wu, Y. *; Li, G.-B. * Structure-Based Development of (1-(3′-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-β-lactamases. J. Med. Chem. 2019, 62, 7160-7184. [ Link to DownLoad ]
[47] Zhou, X.; Wu, M.; Xie, Y.; Li, G.-B.; Li, T.; Xie, R.; Wang, K.; Zhang, Y.; Zou, C.; Wu, W.; Wang, Q.; Wang, X.; Zhang, X.; Li, J.; Li, J.; Wei, Y.-Q.* Identification of Glycine Receptor α3 as a Colchicine-Binding Protein. Frontiers in Pharmacology 2018, 9. [ Link to DownLoad ]
[46] Zhou, S.; Li, G.-B.; Luo, L.; Zhong, L.; Chen, K.; Li, H.; Jiang, X.-J.; Fu, Q.; Long, X.; Bao, J.-k.* Structure-based discovery of new maternal embryonic leucine zipper kinase inhibitors. Organic & Biomolecular Chemistry 2018, 16, 1489-1495. [ Link to DownLoad ]
[45] Zhang, H.; Zhan, Z.; Lin, Y.; Shi, Y.; Li, G.-B.; Wang, Q.; Deng, Y.; Hai, L.; Wu, Y. * Visible light photoredox catalyzed thiophosphate synthesis using methylene blue as a promoter. Organic Chemistry Frontiers 2018, 5, 1416-1422. [ Link to DownLoad ]
[44] Zhang, C.; Pu, Y.-c.; Yu, Z.-J.; Wu, C.-y.; Brem, J.; McDonough, M. A.; Schofield, C. J.; Li, G.-B. *; Wu, Y. * Rh(III)-Catalyzed Directed C-H Carbenoid Coupling Reveals Aromatic Bisphosphonates Inhibiting Metallo- and Serine-β-Lactamases. Organic Chemistry Frontiers 2018, 5, 1288-1292. [ Link to DownLoad ]
[43] Yu, Z.-J.; Zhang, C.; Li, J.-L.; Liu, Y.-Z.; Yu, X.-L.; Guo, L.; Li, G.-B. *; Wu, Y. * Rh(III)-catalyzed, 1,2,3-triazole-assisted directed CH coupling with diazo diphosphonates. Tetrahedron Letters 2018, 59, 2816-2819. [ Link to DownLoad ]
[42] Yu, Z.-J.; Liu, S.; Zhou, S.; Li, H.; Yang, F.; Yang, L.-L.; Wu, Y.; Guo, L.; Li, G.-B. * Virtual target screening reveals rosmarinic acid and salvianolic acid A inhibiting metallo- and serine-β-lactamases. Bioorg. Med. Chem. Lett 2018, 28, 1037-1042. [ Link to DownLoad ]
[41] Yang, Z.; Zhang, Y.; Chen, X.; Li, W.; Li, G.-B. *; Wu, Y. * Total Synthesis and Evaluation of B-Homo Palmatine and Berberine Derivatives as p300 Histone Acetyltransferase Inhibitors. European Journal of Organic Chemistry 2018, 2018, 1041-1052. [ Link to DownLoad ]
[40] Yang, L.-L.; Wang, H.-L.; Zhong, L.; Yuan, C.; Liu, S.-Y.; Yu, Z.-J.; Liu, S.; Yan, Y.-H.; Wu, C.; Wang, Y.; Wang, Z.; Yu, Y.; Chen, Q. *; Li, G.-B. * X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur. J. Med. Chem. 2018, 155, 806-823. [ Link to DownLoad ]
[39] Liu, S.; Jing, L.; Yu, Z.-J.; Wu, C.; Zheng, Y.; Zhang, E.; Chen, Q.; Yu, Y.; Guo, L.; Wu, Y. *; Li, G.-B. * ((S)-3-Mercapto-2-methylpropanamido)acetic acid derivatives as metallo-β-lactamase inhibitors: synthesis, kinetic and crystallographic studies. Eur. J. Med. Chem. 2018, 145, 649-660. [ Link to DownLoad ]
[38] Liu, S.; Ji, S.; Yu, Z.-J.; Wang, H.-L.; Cheng, X.; Li, W.-J.; Jing, L.; Yu, Y.; Chen, Q.; Yang, L.-L.; Li, G.-B. *; Wu, Y. * Structure-based discovery of new selective small-molecule sirtuin 5 inhibitors. Chemical Biology & Drug Design 2018, 91, 257-268. [ Link to DownLoad ]
[37] Banerjee, S.; Arnst, K. E.; Wang, Y.; Kumar, G.; Deng, S.; Yang, L.; Li, G.-B.; Yang, J.; White, S. W.; Li, W.; Miller, D. D. * Heterocyclic-Fused Pyrimidines as Novel Tubulin Polymerization Inhibitors Targeting the Colchicine Binding Site: Structural Basis and Anti-Tumor Efficacy. J. Med. Chem. 2018, 61, 1704-1718. [ Link to DownLoad ]
[36] Zhang, N.; Zhang, G.; Liu, N.; Lin, W.; Ji, S.; Zheng, M.; Chen, K.; Liang, X.; Li, G.-B.; Ma, Y.; Zhu, J.; Niu, T.; Li, L. L.; Li, J.; Wei, Y. Q.; Yang, S. Y. * A novel orally available Syk/Src/Jak2 inhibitor, SKLB-850, showed potent anti-tumor activities in B cell lymphoma (BCL) models. Oncotarget 2017, 8, 111495-111507. [ Link to DownLoad ]
[35] Yang, L.; Ma, X.; Yuan, C.; He, Y.; Li, L.; Fang, S.; Xia, W.; He, T.; Qian, S.; Xu, Z.; Li, G.-B.; Wang, Z. * Discovery of 2-((4,6-dimethylpyrimidin-2-yl)thio)-N-phenylacetamide derivatives as new potent and selective human sirtuin 2 inhibitors. Eur. J. Med. Chem. 2017, 134, 230-241. [ Link to DownLoad ]
[34] Yang, L.; Ma, X.; He, Y.; Yuan, C.; Chen, Q.; Li, G.-B. *; Chen, X. * Sirtuin 5: a review of structure, known inhibitors and clues for developing new inhibitors. Sci. China Life Sci. 2017, 60, 249-256. [ Link to DownLoad ]
[33] Wang, Y.; Yu, Y.; Li, G.-B.; Li, S.-A.; Wu, C.; Gigant, B.; Qin, W.; Chen, H.; Wu, Y.; Chen, Q.; Yang, J. * Mechanism of microtubule stabilization by taccalonolide AJ. Nature Communications 2017, 8, 15787. [ Link to DownLoad ]
[32] Wang, H.-L.; Liu, S.; Yu, Z.-J.; Wu, C.; Cheng, L.; Wang, Y.; Chen, K.; Zhou, S.; Chen, Q.; Yu, Y. *; Li, G.-B. * Interactions between sirtuins and fluorogenic small-molecule substrates offer insights into inhibitor design. RSC Adv. 2017, 7, 36214-36222. [ Link to DownLoad ]
[31] Li, G.-B. *; Yu, Z.-J.; Liu, S.; Huang, L.-Y.; Yang, L.-L.; Lohans, C. T.; Yang, S.-Y. IFPTarget: a customized virtual target identification method based on protein-ligand interaction fingerprinting analyses. J. Chem. Inf. Model. 2017, 57, 1640-1651. [ Link to DownLoad ]
[30] Li, G.-B.; Brem, J.; Lesniak, R.; Abboud, M. I.; Lohans, C. T.; Clifton, I. J.; Yang, S.-Y.; Jimenez-Castellanos, J.-C.; Avison, M. B.; Spencer, J.; McDonough, M. A.; Schofield, C. J. * Crystallographic analyses of isoquinoline complexes reveal a new mode of metallo-β-lactamase inhibition. Chem. Commun. 2017, 53, 5806-5809. [ Link to DownLoad ]
[29] Li, G.-B.; Abboud, M. I.; Brem, J.; Someya, H.; Lohans, C. T.; Yang, S.-Y.; Spencer, J.; Wareham, D. W.; McDonough, M. A.; Schofield, C. J. * NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors. Chem. Sci. 2017, 8, 928-937. [ Link to DownLoad ]
[28] Abboud, M. I.; Hinchliffe, P.; Brem, J.; Macsics, R.; Pfeffer, I.; Makena, A.; Umland, K.-D.; Rydzik, A. M.; Li, G.-B.; Spencer, J.; Claridge, T. D. W.; Schofield, C. J. * 19F-NMR reveals the role of mobile loops in product and inhibitor binding by the São Paulo Metallo-β-lactamase. Angew. Chem. Int. Edit. 2017, 56, 3862-3866. [ Link to DownLoad ]
[27] Zhu, B. Y.; Cheng, Y.; Li, G.-B.; Yang, S. Y.; Zhang, Z. R. * Synthesis and evaluation of styrylpyran fluorophores for noninvasive detection of cerebral beta-amyloid deposits. Bioorg. Med. Chem. 2016, 24, 827-834. [ Link to DownLoad ]
[26] Qian, S.; He, T.; Wang, W.; He, Y.; Zhang, M.; Yang, L.; Li, G.-B.; Wang, Z. * Discovery and preliminary structure-activity relationship of 1H-indazoles with promising indoleamine-2,3-dioxygenase 1 (IDO1) inhibition properties. Bioorg. Med. Chem. 2016, 24, 6194-6205. [ Link to DownLoad ]
[25] Li, G.-B.; Ma, S.; Yang, L.-L.; Ji, S.; Fang, Z.; Zhang, G.; Wang, L.-J.; Zhong, J.-M.; Xiong, Y.; Wang, J.-H.; Huang, S.-Z.; Li, L.-L.; Xiang, R.; Niu, D.; Chen, Y.-C.; Yang, S.-Y. * Drug Discovery against Psoriasis: Identification of a New Potent FMS-like Tyrosine Kinase 3 (FLT3) Inhibitor, 1-(4-((1H-Pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-fluorophenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea, That Showed Potent Activity in a Psoriatic Animal Model. J. Med. Chem. 2016, 59, 8293-8305. [ Link to DownLoad ]
[24] Li, G.-B.; Huang, L.-Y.; Li, H.; Ji, S.; Li, L.-L.; Yang, S.-Y. * Identification of new p300 histone acetyltransferase inhibitors from natural products by a customized virtual screening method. RSC Adv. 2016, 6, 61137-61140. [ Link to DownLoad ]
[23] Feng, P.; Zhang, H.; Deng, Q.; Liu, W.; Yang, L.; Li, G.-B.; Chen, G.; Du, L.; Ke, B. *; Li, M. * Real-Time Bioluminescence Imaging of Nitroreductase in Mouse Model. Analytical Chemistry 2016, 88, 5610-5614. [ Link to DownLoad ]
[22] Zhang, S.; Yu, M.; Guo, Q.; Li, R.; Li, G.; Tan, S.; Li, X.; Wei, Y.; Wu, M. * Annexin A2 binds to endosomes and negatively regulates TLR4-triggered inflammatory responses via the TRAM-TRIF pathway. Sci. Rep. 2015, 5, 15859. [ Link to DownLoad ]
[21] Zhang, C.-H.; Zheng, M.-W.; Li, Y.-P.; Lin, X.-D.; Huang, M.; Zhong, L.; Li, G.-B.; Zhang, R.-J.; Lin, W.-T.; Jiao, Y.; Yang, S.-Y. * Design, Synthesis, and Structure-Activity Relationship Studies of 3-(Phenylethynyl)-1 H-pyrazolo [3, 4-d] pyrimidin-4-amine Derivatives as a New Class of Src Inhibitors with Potent Activities in Models of Triple Negative Breast Cancer. J. Med. Chem. 2015, 58, 3957-3974. [ Link to DownLoad ]
[20] Yang, T.; Chen, G.; Sang, Z.; Liu, Y.; Yang, X.; Chang, Y.; Long, H.; Ang, W.; Tang, J.; Wang, Z.; Li, G.-B.; Yang, S.; Zhang, J.; Wei, Y.; Luo, Y. * Discovery of a Teraryl Oxazolidinone Compound (S)-N-((3-(3-Fluoro-4-(4-(pyridin-2-yl)-1 H-pyrazol-1-yl) phenyl)-2-oxooxazolidin-5-yl) methyl) acetamide Phosphate as a Novel Antimicrobial Agent with Enhanced Safety Profile and Efficacies. J. Med. Chem. 2015, 58, 6389-6409. [ Link to DownLoad ]
[19] Yang, L. L.; Yang, X.; Li, G.-B.; Fan, K. G.; Yin, P. F.; Chen, X. G. * An integrated molecular docking and rescoring method for predicting the sensitivity spectrum of various serine hydrolases to organophosphorus pesticides. Journal of the Science of Food and Agriculture 2015, 96, 2184-2192. [ Link to DownLoad ]
[18] Xu, Y.; Lu, W.; Yang, P.; Peng, W.; Wang, C.; Li, M.; Li, Y.; Li, G.-B.; Meng, N.; Lin, H. * A small molecular agent YL529 inhibits VEGF-D-induced lymphangiogenesis and metastasis in preclinical tumor models in addition to its known antitumor activities. BMC Cancer 2015, 15, 525. [ Link to DownLoad ]
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[1] Li, G.-B.; Yang, L.-L.; Feng, S.; Zhou, J.-P.; Huang, Q.; Xie, H.-Z.; Li, L.-L.; Yang, S.-Y. * Discovery of novel mGluR1 antagonists: a multistep virtual screening approach based on an SVM model and a pharmacophore hypothesis significantly increases the hit rate and enrichment factor. Bioorg. Med. Chem. Lett. 2011, 21, 1736-1740. [ Link to DownLoad ]
# Co-first author; * Corresponding author.