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American Chemical Society, Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 43(117), p. 13472-13480, 2013

DOI: 10.1021/jp4068944

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Unraveling the benzocaine-receptor interaction at molecular level using mass-resolved spectroscopy

Journal article published in 2013 by Edurne Aguado, I. Leon, Iker León ORCID, Judith Millan ORCID, Emilio Jose Cocinero ORCID, Sander Jaeqx, Anouk M. Rijs ORCID, Alberto Lesarri ORCID, José A. Fernandez ORCID
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

The benzocaine-toluene cluster has been used as a model system to mimic the interaction between the local anaesthetic 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-H•••π and π•••π 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.