QSAR STUDY ON SEROTONIN DERIVATIVES
Keywords:
Serotonin, QSAR, Hypermolecule, log P.Abstract
A set of 40 serotonin derivatives, downloaded from the PubChem database, was submitted to a QSAR study, following Diudea’s algorithm, in the frame of a hypermolecule, which mimics the alignment of drug molecules to the biological receptors. The best models describing log P of this set of serotonins were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The structures have been optimized at PM3 level of theory. Topological indices have been computed by TOPOCLUJ software program.
References
S.N. Young, Rev. Psychiatr. Neurosci. 2007, 32, 394.
M.W. King, Med. Biocchem. Page. Indiana Univ. School Med. Retrieved 1 Dec. 2009.
M. Berger, J.A. Gray, B.L. Roth, Annu. Rev. Med. 2009, 60, 355.
P. Bianchi, D.R. Pimentel, M.P. Murphy, W.S. Colucci, A. Parini, Federation of American Societies for Experimental Biology Journal, 2005, 19, 641.
K. Kang, S. Park, Y.S. Kim, S. Lee, K. Back, Appl. Microbiol. Biotechnol. 2009, 83, 27.
PubChem database, accessed 20.08. 2014.
A.T. Balaban, A. Chiriac, I. Motoc, Z. Simon, Steric Fit in QSAR (Lectures Notes in Chemistry, Vol. 15), Springer Berlin, 1980.
O. Ursu, M.V. Diudea, TOPOCLUJ software program, Babes-Bolyai University, Cluj, 2005.
C.D. Moldovan, A. Costescu, G. Katona, M.V. Diudea., J. Math. Chem., 2008, 45, 442.
J.G. Topliss, R.J. Costello, J. Med. Chem., 1972, 15, 1066.
D.M. Hawkins, S.C. Basak, D. Mills, J. Chem. Inf. Comput. Sci., 2003, 43, 579.
L. Jäntschi, AcademicDirect Library of software, 2005. Available at: http://l.academicdirect.org/Chemistry/SARs/SARs/loo/
A.M. Harsa, T.E. Harsa, S.D. Bolboacă, M.V. Diudea, Curr. Comput.-Aided Drug Des. 2014, 10, 115.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2015 Studia Universitatis Babeș-Bolyai Chemia
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
