Chen, X. M.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E*. Halogenation-Driven Discovery of Halomethylene-Biphenyl-Diarylpyrimidines as Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Improved Safety and PK Profiles. J. Med. Chem., 2025, Major revision.

Chen, X. M.; Hao, Q. Q.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E*. Bioisosterism-Driven Design of Orally active, Safe, and Broad-Spectrum Biphenyl-DAPY Derivatives as Highly Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors. Acta Pharm. Sin. B, 2025, In press.

Zhang, K.; Zhao L. M.; Xing, T. H.; Bu Y.Y.; Wang Q. Y.; Pannecouque, C.; De Clercq, E.; Lian, Y. X.; Corona, A.; Dettori, L.; Tramontano, E.; Wang, S.*; Chen, F. E*. Rational structure-based design and optimization of next-generation biphenyl-piperidine-triazine derivatives as potent non-nucleoside reverse transcriptase inhibitors. Chin. Chem. Lett., 2025, 10.1016/j.cclet.2025.111283.

Zhang, K.; Xing, T. H.; Ding L.; Pannecouque, C.; De Clercq, E.; Lian, Y. X.; Corona, A.; Dettori, L.; Tramontano, E.; Wang, S.*; Chen, F. E*. Deuteration Strategy-Inspired Design of Novel Diarylpyrimidine Derivatives as Potent NNRTIs Featuring Improved Efficacy, Selectivity and Druggability. J. Med. Chem., 2025, 68 (8), 8564–8577.

Chen, X. M.; Pannecouque, C.; De Clercq, E.; Lian, Y. X.; Corona, A.; Dettori, L.; Tramontano, E.; Wang, S.*; Chen, F. E*. Structure-based discovery of novel diarylpyrimidines as potent and selective Non-Nucleoside reverse transcriptase inhibitors: From CH(CN)-Biphenyl-Diarylpyrimidines to CNNH_2-Biphenyl-Diarylpyrimidines. Eur. J. Med. Chem. 2025, 285, 117271.

Huang, W. J.; Pannecouque, C.; De Clercq, E.; Corona, A.; Maloccu, S.; Tramontano, E.; Wang, S.*; Chen, F. E*. Expanding the Solvent/Protein Region Occupation of the Non-Nucleoside Reverse Transcriptase Inhibitor Binding Pocket for Improved Broad-Spectrum Anti-HIV-1 Efficacy: from Rigid Phenyl-Diarylpyrimidines to Flexible Hydrophilic Piperidine-Diarylpyrimidines. J. Med. Chem. 2024, 67 (21), 19889-19904.

Huang, W. J.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E*. Fragment Addition-Based Design of Heteroaromatic-Biphenyl-DAPYs as Potent and Orally Available Non-nucleoside Reverse Transcriptase Inhibitors Featuring Significantly Enhanced Safety. J. Med. Chem. 2024, 67 (19), 17568-17584.

Wang, S.¹,*; Wang, S. Q.¹; Chen, X. B.¹; Xu Q.; Teng, Q. X.; Chen, Z. S.; Zhang X. Y.*; Chen, F. E*. Cell-Based Screen Identifies a Highly Potent and Orally Available ABCB1 Modulator for Treatment of Multidrug Resistance. J. Med. Chem. 2024, 67 (21) 18764–18780.

Zhang, K.; Zhang, Y. J.; Li, M.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E*. Deciphering the enigmas of non-nucleoside reverse transcriptase inhibitors (NNRTIs): A medicinal chemistry expedition towards combating HIV drug resistance. Med. Res. Rev. 2025, 45 (2), 426-483.

Huang, W. J.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E*. Structure-based discovery of novel piperidine-biphenyl-DAPY derivatives as non-nucleoside reverse transcriptase inhibitors featuring improved potency, safety, and selectivity: From piperazine-biphenyl-DAPYs to piperidine-biphenyl-DAPYs. Eur. J. Med. Chem. 2024, 276, 116668.

Wang, J. S., Zhao, K. X., Zhang K., Pannecouque, C.; Clercq, E.; Wang, S.*; Chen, F. E.*, Structure-guided design of novel biphenyl-quinazoline derivatives as potent non-nucleoside reverse transcriptase inhibitors featuring improved anti-resistance, selectivity, and solubility, Bioorg. Chem. 2024, 147, 107340.

Sang, Y. L.; Pannecouque, C.; Clercq, E.; Wang, S.*; Chen, F. E.*, Fragment hopping-based design of novel biphenyl-DAPY derivatives as potent NNRTIs featuring significantly improved anti-resistance efficacy. J. Med. Chem. 2023, 66, 4755-4767.

Sang, Y. L.; Pannecouque, C.; Clercq, E.; Wang, S.*; Chen, F. E.*, Picomolar inhibitor of reverse transcriptase featuring significantly improved metabolic stability. Acta Pharm. Sin. B, 2023, 13, 3054-3066.

Zhao, L. M.; Pannecouque, C.; Clercq, E.; Wang, S.; Chen, F. E. Structure-based design of novel heterocycle-substituted ATDP analogs as non-nucleoside reverse transcriptase inhibitors with improved selectivity and solubility. Acta Pharm. Sin. B 2023, 13, 4906-4917.

Zhou, R. L.; Ju, Z.; Pannecouque, C.; Clercq, E.; Wang, S.*; Chen, F. E.*, Structure-guided design of novel HEPT analogs with enhanced potency and safety: From Isopropyl-HEPTs to Cyclopropyl-HEPTs. Eur. J. Med. Chem. 2023, 246, 114939.

Ling, X.; Hao, Q. Q.; Huang, W. J.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E.*, Development of novel S-N3-DABO derivatives as potent non-nucleoside reverse transcriptase inhibitors with improved potency and selectivity. Eur. J. Med. Chem. 2023, 247, 115042.

Zhao, L. M.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E.*, Structure-directed expansion of biphenyl-pyridone derivatives as potent non-nucleoside reverse transcriptase inhibitors with significantly improved potency and safety. Chin. Chem.Lett.2023, 108261.

Hao, Q. Q.; Chen, X. M.; Pannecouque, C.; De Clercq, E.; Wang, S.*; Chen, F. E.*, Structure-directed linker optimization of novel HEPTs as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg. Chem. 2023, 133, 106413.

Jin, X.; Wang, S.; Zhao, L. M.; Huang, W. J.; Zhang, Y. X.; Pannecouque, C.; De Clercq, E.; Meng, G.*; Piao, H. R.*; Chen, F.*, Development of fluorine-substituted NH_2-biphenyl-diarylpyrimidines as highly potent non-nucleoside reverse transcriptase inhibitors: boosting the safety and metabolic stability. Acta. Pharm. Sin. B 2023, 13, 1192-1203.

Jin, X.; Zhao, L. M.; Wang, S.; Huang, W. J.; Zhang, Y. X.; Pannecouque, C.; De Clercq, E.; Chen, F. E.*, Structure-based discovery of novel NH_2-biphenyl-diarylpyrimidines as potent non-nucleoside reverse transcriptase inhibitors with significantly improved safety: from NH_2-naphthyl-diarylpyrimidine to NH_2-biphenyl-diarylpyrimidine. J. Med. Chem. 2022, 65 (12), 8478-8492.

Zhao, L. M.; Wang, S.; Pannecouque, C.; De Clercq, E.; Piao, H. R.*; Chen, F. E.*, Discovery of novel biphenyl-substituted pyridone derivatives as potent non-nucleoside reverse transcriptase inhibitors with promising oral bioavailability. Eur. J. Med. Chem. 2022, 240, 114581.

Hao, Q.; Wang, S.; Huang, W.; Zhang, Y.; Pannecouque, C.; De Clercq, E.; Chen, F.*, Structure-based design of [(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives as nonnucleoside HIV-1 reverse transcriptase inhibitors: from HEPTs to sulfinyl-substituted HEPTs. Bioorg. Chem. 2022, 126, 105880.

Wang, S.; Chen, F. E.*, Small-molecule MDM2 inhibitors in clinical trials for cancer therapy. Eur. J. Med. Chem.2022, 236, 114334.

Wang, S.¹; Wang, S. Q.¹; Teng, Q. X.; Lei, Z. N.; Chen, Z. S.; Chen, X. B.*; Liu, H. M.*; Yu, B.*, Discovery of the triazolo[1,5-a]pyrimidine-based derivative WS-898 as a highly efficacious and orally bioavailable ABCB1 inhibitor capable of overcoming multidrug resistance. J. Med. Chem. 2021, 64 (21), 16187-16204.

Wang, S.; Yuan, X. H.; Wang, S. Q.; Zhao, W.; Chen, X. B.; Yu, B.*, FDA-approved pyrimidine-fused bicyclic heterocycles for cancer therapy: Synthesis and clinical application. Eur. J. Med. Chem. 2021, 214, 113218.

Wang, S.; Gong, L. C.; El Fakhri, G.*; Wang, J. F.*, Efficient synthesis of 6,6′-diamido-2,2′-dipicolylamine ligands for potential phosphate anion sensing. New J. Chem. 2021, 45 (36), 16833-16840.

Huo, J. L.¹; Wang, S.¹; Yuan, X. H.; Yu, B.*; Zhao, W.*; Liu, H. M.*, Discovery of [1,2,4]triazolo[1,5-a]pyrimidines derivatives as potential anticancer agents. Eur. J. Med. Chem. 2021, 211, 113108.

Wang, S.¹; Shen, D. D.¹; Zhao, L. J.¹; Yuan, X. H.; Cheng, J. L.; Yu, B.*; Zheng, Y. C.*; Liu, H. M.*, Discovery of [1,2,4]triazolo[1,5-a]pyrimidine derivatives as new bromodomain-containing protein 4 (BRD4) inhibitors. Chin. Chem. Lett. 2020, 31 (2), 418-422.

Wang, S.¹; Wang, S. Q.¹; Teng, Q. X.¹; Yang, L. L.; Lei, Z. N.; Yuan, X. H.; Huo, J. F.; Chen, X. B.; Wang, M. R.; Yu, B.*; Chen, Z. S.*; Liu, H. M.*, Structure-based design, synthesis, and biological evaluation of new triazolo[1,5-a]pyrimidine derivatives as highly potent and orally active ABCB1 modulators. J. Med. Chem. 2020, 63 (24), 15979-15996.

Wang, S.¹; Ma, X. B.¹; Yuan, X. H.; Yu, B.*; Xu, Y. C.*; Liu, H. M.*, Discovery of new [1,2,4] triazolo[1,5-a]pyrimidine derivatives that Kill gastric cancer cells via the mitochondria pathway. Eur. J. Med. Chem. 2020, 203, 112630.

Lu, N.¹; Huo, J. L.1; Wang, S.¹; Yuan, X. H.; Liu, H. M.*, Drug repurposing: discovery of troxipide analogs as potent antitumor agents. Eur. J. Med. Chem. 2020, 202, 112471.

Shi, X. J.¹; Wang, S.¹; Li, X. J.1; Yuan, X. H.; Cao, L. J.; Yu, B.*; Liu, H. M.*, Discovery of tofacitinib derivatives as orally active antitumor agents based on the scaffold hybridization strategy. Eur. J. Med. Chem. 2020, 203, 112601.

Yuan, X. H.1; Wang, S.¹; Cheng, J. L.; Yu, B.*; Liu, H. M.*, HFIP-promoted catalyst-free cascade reactions for the synthesis of biologically relevant 3,3-di(indolyl)indolin-2-ones from indoles and isatins. Chin. Chem. Lett.2020, 31 (9), 2465-2468.

Wang, S.¹; Zhao, L. J.¹; Shi, X. J.¹; Ding, L. N.¹; Yang, L. L.; Wang, Z. Z.; Shen, D. D.; Tang, K.; Li, X. J.; Mamun, M.; Li, H. J.; Yu, B.*; Zheng, Y. C.*; Wang, S. M.*; Liu, H. M.*, Development of highly potent, selective, and cellular active triazolo[1,5-a]pyrimidine-based inhibitors targeting the DCN1-UBC12 protein-protein interaction. J. Med. Chem. 2019, 62 (5), 2772-2797.

He, P. X.¹; Niu, S. H.¹; Wang, S.¹; Shi, X. J.; Feng, S. Q.; Du, L. N.; Zhang, X. Y.; Ma, Z. L.; Yu, B.*; Liu, H. M.*, Discovery of WS-157 as a highly potent, selective and orally active EGFR inhibitor. Acta. Pharm. Sin. B 2019, 9 (6), 1193-1203.

Wang, S.1; Li, Z. R.1; Suo, F. Z.; Yuan, X. H.; Yu, B.*; Liu, H. M.*, Synthesis, structure-activity relationship studies and biological characterization of new [1,2,4]triazolo[1,5-a]pyrimidine-based LSD1/KDM1A inhibitors. Eur. J. Med. Chem. 2019, 167, 388-401.

Li, Z. R.1; Wang, S.¹; Yang, L.; Yuan, X. H.; Suo, F. Z.; Yu, B.*; Liu, H. M.*, Experience-based discovery (EBD) of aryl hydrazines as new scaffolds for the development of LSD1/KDM1A inhibitors. Eur. J. Med. Chem. 2019, 166, 432-444.

Wang, S.¹; Zhao, L. J.¹; Zheng, Y. C.; Shen, D. D.; Miao, E. F.; Qiao, X. P.; Zhao, L. J.; Liu, Y.; Huang, R.; Yu, B.*; Liu, H. M.*, Design, synthesis and biological evaluation of [1,2,4]triazolo[1,5-a]pyrimidines as potent lysine specific demethylase 1 (LSD1/KDM1A) inhibitors. Eur. J. Med. Chem. 2017, 125, 940-951.