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Please use this identifier to cite or link to this item: http://repository.li.mahidol.ac.th/dspace/handle/123456789/23174
Title: Conformational dependence of serotonin theoretical pK<inf>a</inf>prediction
Authors: Jaturong Pratuangdejkul
Wichit Nosoongnoen
Georges Alexandre Guérin
Sylvan Loric
Marc Conti
Jean Marie Launay
Philippe Manivet
E.A. 3621
Hopital Lariboisiere AP-HP
Mahidol University
BioQuanta
Hopital Henri Mondor
Hopital de Bicetre
Keywords: Chemistry;Physics and Astronomy
Issue Date: 21-Mar-2006
Citation: Chemical Physics Letters. Vol.420, No.4-6 (2006), 538-544
Abstract: In the present work we used quantum mechanics calculations to predict the two pKa's of 5-hydrotryptamine (5-HT). Proton dissociation reaction succeeded to predict the experimental pKa1corresponding to ionization of the protonated amine group but failed for pKa2corresponding to ionization of the 5-hydroxyl group. For pKa2, a cluster-continuum model including three water molecules in the first hydration shell around 5-hydroxyl and 5-hydroxide groups enabled us to reproduce the experimental pKa2value. Furthermore, we demonstrated that specific conformations of acid/base pair of 5-HT is critical to predict accurately the experimental pKa's of the flexible 5-HT molecule. © 2006 Elsevier B.V. All rights reserved.
URI: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33644686042&origin=inward
http://repository.li.mahidol.ac.th/dspace/handle/123456789/23174
ISSN: 00092614
Appears in Collections:Scopus 2006-2010

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