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Research on bioinformatics and molecular simulation in proteolysis targeting chimeras (PROTAC)
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Jie ZHU1, Jin-yi NIE1, Xiao-yi LIU1, Zhong-jie LIANG1, 2, *
Acta Pharmaceutica Sinica | 2024, 59(6) : 1546 - 1561
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Acta Pharmaceutica Sinica | 2024, 59(6): 1546-1561
• Reviews •
Research on bioinformatics and molecular simulation in proteolysis targeting chimeras (PROTAC)
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Jie ZHU1, Jin-yi NIE1, Xiao-yi LIU1, Zhong-jie LIANG1, 2, *
Affiliations
  • 1. Suzhou Medical College of Soochow University, Suzhou 215123, China
  • 2. Jiangsu Province Engineering Research Center of Precision Diagnostics and Therapeutics Development, Suzhou 215123, China
Published: 2024-06-12 doi: 10.16438/j.0513-4870.2023-1302
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Proteolysis targeting chimera (PROTAC) is a drug discovery strategy using ubiquitin proteasome system (UPS) to degrade the target protein. Unlike traditional small molecule drugs utilizing occupancy-driven pharmacology as the mode of action (MOA) to regulate protein activity, PROTACs function through forming stable target protein-PROTAC-E3 ubiquitin ligase ternary complex and use ubiquitin proteasome system to degrade the target protein. However, only a few E3 ubiquitin ligases have been used in PROTAC drug design now, and the space of target proteins that PROTAC can target needs to be further expanded. On the other hand, the complicated system of ternary crystal structures is difficult to capture and identify, computational simulation provides modeling of PROTAC-mediated ternary complex formation with effective approaches. In view of this, this review describes the recent progress of bioinformatics on expanding the landscape of E3 ubiquitin ligases and target proteins, and summarizes the methods of computation simulation in modeling PROTAC ternary complex. Finally, the trend of development about PROTAC is prospected.

proteolysis targeting chimera  /  E3 ubiquitin ligase  /  target landscape  /  ternary complex computational simulation  /  protein post-translational modification  /  heterobifunctional molecule
Jie ZHU, Jin-yi NIE, Xiao-yi LIU, Zhong-jie LIANG. Research on bioinformatics and molecular simulation in proteolysis targeting chimeras (PROTAC)[J]. Acta Pharmaceutica Sinica, 2024 , 59 (6) : 1546 -1561 . DOI: 10.16438/j.0513-4870.2023-1302
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Article Info
doi: 10.16438/j.0513-4870.2023-1302
  • Receive Date：2023-11-17
  • Online Date：2025-11-26
  • Published：2024-06-12
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History
  • Received：2023-11-17
  • Revised：2024-03-21
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Affiliations
    1. Suzhou Medical College of Soochow University, Suzhou 215123, China
    2. Jiangsu Province Engineering Research Center of Precision Diagnostics and Therapeutics Development, Suzhou 215123, China
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红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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