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Updated: May 24, 2026

Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
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解码BCL6抑制剂:对水网络对功效的影响的计算洞察

Daniella E Hares1, Andrea Scarpino1, Michael S Bodnarchuk2

  • 1Centre for Cancer Drug Discovery, The Institute of Cancer Research, London SM2 5NG, U.K.

Journal of chemical information and modeling
|August 28, 2025
PubMed
概括

计算方法可以预测修改药物化合物如何影响蛋白质结合点和水网络. 这种方法有助于优化药物的效力,并指导基于结构的B细胞淋巴瘤6抑制剂的药物设计.

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相关概念视频

Protein-protein Interfaces02:04

Protein-protein Interfaces

Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a polypeptide...
Protein-Drug Binding: Mechanism and Kinetics01:16

Protein-Drug Binding: Mechanism and Kinetics

Protein-drug binding refers to the interaction between drugs and proteins within the body. This binding process can occur intracellularly, involving drug interactions with enzymes or receptors within cells, or extracellularly, involving plasma proteins in the blood.
Various forces drive these interactions, including hydrogen bonds, hydrophobic interactions, ionic bonds, electrostatic interactions, and van der Waals forces. These bonds enable drugs to bind to specific sites on proteins,...