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Updated: Sep 13, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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基于量子力学的结构-活性关系研究,基于二[b,e]阿平-6(6H) 一支支架的PEX5-PEX14蛋白质-蛋白质相互作用抑制剂

Michał Nowacki1, Filipe Menezes2, Emilia Pykacz3

  • 1Department of Drug Technology and Pharmaceutical Biotechnology, Medical University of Warsaw, Banacha 1, 02-097, Warszawa, Poland.

European journal of medicinal chemistry
|August 1, 2025
PubMed
概括

研究人员开发了新的小分子抑制剂,针对PEX5-PEX14蛋白质-蛋白质相互作用 (PPI),对Trypanosoma感染至关重要. 将基于结构的药物发现与量子力学相结合,揭示了强大的二[b,e]素-6 (6H) 一抑制剂,为PPI药物开发提供了新的策略.

关键词:
迪本佐[b,e]阿泽-6(6H) -一个-一个-一个.多元组件反应是多元组件反应.蛋白质与蛋白质相互作用抑制剂量子力学能量分解和解卷分析.结构与活动的关系.基于结构的药物设计.试酸抑制剂的使用

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