Unraveling the Benzocaine鈥揜eceptor Interaction at Molecular Level Using Mass-Resolved Spectroscopy

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• 作者：Edurne Aguado ; Iker Le贸n ; Judith Mill谩n ; Emilio J. Cocinero ; Sander Jaeqx ; Anouk M. Rijs ; Alberto Lesarri ; Jos茅 A. Fern谩ndez
• 刊名：Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：October 31, 2013
• 年：2013
• 卷：117
• 期：43
• 页码：13472-13480
• 全文大小：505K
• 年卷期：v.117,no.43(October 31, 2013)
• ISSN：1520-5207

文摘

The benzocaine鈥搕oluene cluster has been used as a model system to mimic the interaction between the local anesthetic benzocaine and the phenylalanine residue in Na⁺ channels. The cluster was generated in a supersonic expansion of benzocaine and toluene in helium. Using a combination of mass-resolved laser-based experimental techniques and computational methods, the complex was fully characterized, finding four conformational isomers in which the molecules are bound through N鈥揌路路路蟺 and 蟺路路路蟺 weak hydrogen bonds. The structures of the detected isomers closely resemble those predicted for benzocaine in the inner pore of the ion channels, giving experimental support to previously reported molecular chemistry models.