西亚试剂：Halogen BondingA Novel Interaction for Rational Drug Design

Halogen BondingA Novel Interaction for Rational Drug Design?

Yunxiang Lu*?, Ting Shi?, Yong Wang?, Huaiyu Yang?, Xiuhua Yan?, Xiaoming Luo?, Hualiang Jiang? and Weiliang Zhu*??

Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China, and School of Science, East China University of Science and Technology, Shanghai, 200237, China

Although recognized in small molecules for quite some time, the implications of halogen bonding in biomolecular systems are only now coming to light. In this study, several systems of proteins in complex with halogenated ligands have been investigated by using a two-layer QM/MM ONIOM methodology. In all cases, the halogen?oxygen distances are shown to be much less than the van der Waals radius sums. Single-point energy calculations unveil that the interaction becomes comparable in magnitude to classical hydrogen bonding. Furthermore, we found that the strength of the interactions attenuates in the order H ≈ I > Br > Cl. These results agree well with the characteristics discovered within small model halogen-bonded systems. A detailed analysis of the interactions reveals that halogen bonding interactions are responsible for the different conformation of the molecules in the active site. This study would help to establish such interaction as a potential and effective tool in the context of drug design.

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