分子识别的锁和钥匙模型。是时候进行范式转换了吗？
The lock and key model for Molecular Recognition. Is it time for a paradigm shift?
摘要：
我们回顾了标准的锁和钥匙（LK）模型结合小配体的大吸附剂分子。我们讨论了三个层次的传统LK模型的绑定。在该模型中，结合过程的结合常数或吉布斯能与配体和吸附剂分子的结合位点之间的总相互作用能有关。当溶剂分子存在时，这是生物化学中所有结合过程的情况，我们发现结合的吉布斯能的主要部分可能是由于通过溶剂分子介导的相互作用。这一发现可能会对LK模型在药物设计中的适用性产生重大影响，并且可能需要在这一研究领域的主流范式中进行转变。关键词：锁键模型，结合常数，溶剂效应，亲水效应，分子识别。
英文摘要：
We review the standard lock and key (LK) model for binding small ligands to larger adsorbent molecule. We discuss three levels of the traditional LK model for binding. Within this model the binding constant or the Gibbs energy of the binding process is related to the total interaction energy between the ligand and the binding site of the adsorbent molecules. When solvent molecules are present, which is the case in all binding processes in biochemistry, we find that a major part of the Gibbs energy of binding could be due to interactions mediated through the solvent molecules. This finding could have major consequences to the applicability of the LK model in drug design, and perhaps require a shift in the prevailing paradigm in this field of research. Keywords: Lock and key model, Binding constant, solvent effect on binding, hydrophilic effect, molecular recognition.
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