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首页> 外文期刊>Chemistry: A European journal >The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes
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The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes

机译：活化的非经典氢键的性质：以乙酰胆碱酯酶-配体配合物为例

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摘要

Molecular recognition events in biological systems are driven by non-covalent interactions between interacting species. Here, we have studied hydrogen bonds of the CHY type involving electron-deficient CH donors using dispersion-corrected density functional theory (DFT) calculations applied to acetylcholinesterase-ligand complexes. The strengths of CHY interactions activated by a proximal cation were considerably strong; comparable to or greater than those of classical hydrogen bonds. Significant differences in the energetic components compared to classical hydrogen bonds and non-activated CHY interactions were observed. Comparison between DFT and molecular mechanics calculations showed that common force fields could not reproduce the interaction energy values of the studied hydrogen bonds. The presented results highlight the importance of considering CHY interactions when analysing protein-ligand complexes, call for a review of current force fields, and opens up possibilities for the development of improved design tools for drug discovery.
机译：生物系统中的分子识别事件是由相互作用物种之间的非共价相互作用驱动的。在这里，我们使用分散校正的密度泛函理论（DFT）计算应用于乙酰胆碱酯酶-配体络合物，研究了CHY型氢键，涉及电子不足的CH供体。由近端阳离子激活的CHY相互作用的强度非常强。与传统氢键相当或更大。观察到与经典的氢键和未活化的CHY相互作用相比，其能量成分存在显着差异。 DFT与分子力学计算的比较表明，共同力场无法重现所研究氢键的相互作用能值。提出的结果强调了在分析蛋白质-配体复合物时考虑CHY相互作用的重要性，要求回顾当前的力场，并为开发改进的药物发现设计工具开辟了可能性。

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