QSAR STUDY ON (1-METHYLPIPERIDIN-4-YL) PROPANOATE DERIVATIVES BY SIMILARITY CLUSTER PREDICTION
Keywords:
(1-methylpiperidin-4-yl) propanoate, log P, QSAR, Hypermolecule, similarity clusterAbstract
Derivatives of (1-methylpiperidin-4-yl) propanoate, with similar biological characteristics, have been reported for patients with Alzheimer disease [1,2]. QSAR study was performed on a set of 40 (1-methylpiperidin-4-yl) propanoate derivatives, downloaded from the PubChem database and aligned over a hypermolecule that mimics the investigated correlational space. The best models describing log P of these (1-methylpiperidin-4-yl) propanoate derivatives were validated by leave-one-out procedure [3] and best predicted within similarity clusters.
References
F. Liu, Y. Liang, C. Caoa, N. Zhou, Analytica Chimica Acta, 2007, 594, 279.
C.S. Lee, S.J. Chung, J.S. Kim, Journal of Clinical Neurology, 2006, 2, 83.
L. Jäntschi, LOO Analysis (LOO: leave one out), AcademicDirect Library of software, 2005, Available at: http://l.academicdirect.org/Chemistry/SARs/MDF_SARs/loo/
H. Shinotoh, K. Fukushi, S. Nagatsuka, T. Irie, Curr Pharm Des. 2004, 10, 13, 1505.
D.M. Jewett, T.B. Nguyen, D.E. Kuhl, M.R. Kilbourn, Nuclear Medicine and Biology, 1998, 25, 751.
S.E. Snyder, L. Tluczek, D.M .Jewett, T.B. Nguyen, D.E. Kuhl, M.R. Kilbourn, Nucl Med Biol.1998, 25, 8, 751.
Q. Shu, J. Wang, B. Peng, D. Wang, G. Wang, Fuel, 2008, 87, 3586.
O Ursu, M.V. Diudea, TopoCluj software program. Babes-Bolyai University Cluj, 2005.
I.A. Aguayo-Villarreal, V. Hernández-Montoya, N.A. Rangel-Vázquez, M.A. Montes-Morán, Journal of Molecular Liquids, 2014, 196, 326.
F. Liu, Y. Liang, C. Caob, N. Zhoua, Talanta, 2007, 72, 1307.
C.A. Nunes, M. P. Freitas, Journal of Microbiological Methods, 2013, 94, 217.
T. Cheng, Y. Zhao, X. Li, F. Lin, Y. Xu, X. Zhang, Y.Li, R. Wang, L. Lai, Journal of Chemical Information and Modelin, 2007, 47 (6), 2140.
C.D. Moldovan, A. Costescu, G. Katona, M.V. Diudea, MATCH Commun. Math. Comput. Chem., 2008, 60, 977.
Pub. Chem. database, accessed 1.09. 2014.
M.J. Frisch, G.W. Trucks, et. all, Gaussian Inc Wallingford CT, 2009.
N.J.Richmond, C.A. Abrams, P.R. Wolohan, E. Abrahamian, P. Willett, R.D. Clark, J Comput Aided Mol Des, 20, 2006,, 567.
A.T. Balaban, A. Chiriac, I. Motoc, Z. Simon, Springer, Berlin, 15, 1980.
T.E. Harsa, A.M. Harsa, B. Szefler, Cent. Eur. J. Chem., 2014, 12, 365.
A.M. Harsa, T.E. Harsa, S.D. Bolboacă, M.V. Diudea, Current Computer-Aided Drug Design, BEntham Science, 2014, 2, 10, 115.
T.E. Harşa,, Studia UBB Chemia, LIX, 1, 2014, 99.
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