Ho P Shing
Department of Biochemistry and Molecular Biology, Colorado State University, Fort Collins, CO, 80523-1870, USA,
Top Curr Chem. 2015;358:241-76. doi: 10.1007/128_2014_551.
Halogens are atypical elements in biology, but are common as substituents in ligands, including thyroid hormones and inhibitors, which bind specifically to proteins and nucleic acids. The short-range, stabilizing interactions of halogens - now seen as relatively common in biology - conform generally to halogen bonds characterized in small molecule systems and as described by the σ-hole model. The unique properties of biomolecular halogen bonds (BXBs), particularly in their geometric and energetic relationship to classic hydrogen bonds, make them potentially powerful tools for inhibitor design and molecular engineering. This chapter reviews the current research on BXBs, focusing on experimental studies on their structure-energy relationships, how these studies inform the development of computational methods to model BXBs, and considers how BXBs can be applied to the rational design of more effective inhibitors against therapeutic targets and of new biological-based materials.
卤素在生物学中属于非典型元素，但在配体中作为取代基很常见，包括甲状腺激素和抑制剂，它们能特异性地与蛋白质和核酸结合。卤素的短程稳定相互作用——现在在生物学中被视为相对常见——总体上符合小分子系统中所表征的卤键，并如σ-空穴模型所描述的那样。生物分子卤键（BXBs）的独特性质，特别是它们与经典氢键在几何和能量方面的关系，使其成为抑制剂设计和分子工程中潜在的强大工具。本章综述了当前关于BXBs的研究，重点关注其结构-能量关系的实验研究，这些研究如何为模拟BXBs的计算方法的发展提供信息，并探讨了BXBs如何应用于合理设计针对治疗靶点的更有效抑制剂以及新型生物基材料。
