Title: Design, synthesis, computational and biological evaluation of new anxiolytics
Authors: Geronikaki, A ×
Babaev, E
Dearden, J
Dehaen, Wim
Filimonov, D
Galaeva, I
Krajneva, V
Lagunin, A
Macaev, F
Molodavkin, G
Poroikov, V
Pogrebnoi, S
Saloutin, V
Stepanchikova, A
Stingaci, E
Tkach, N
Vlad, L
Voronina, T #
Issue Date: Jan-2004
Publisher: Pergamon-elsevier science ltd
Series Title: Bioorganic & medicinal chemistry vol:12 issue:24 pages:6559-6568
Abstract: New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit the predicted anxiolytic effect. The most potent activity was found in 2-(4-nitrophenyl)-3-(4-phenylpiperazinomethyl)imidazo[1,2-a]pyridine 8, 1-[(4-bromophenyl)-2-oxoethyl]-3-(1,3-dioxolano)-2-indolinone 3, 5hydroxy-3-methoxycarbonyl-l-phenylpyrazole 5 and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-cr]pyridine 7. The application of the computer-assisted approach significantly reduced the number of synthesized and tested compounds and increased the chance of finding new chemical entities (NCEs). circle dot 2004 Elsevier Ltd. All rights reserved.
ISSN: 0968-0896
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Molecular Design and Synthesis
× corresponding author
# (joint) last author

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