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Published 2004-09-12 Published on SciPeople2009-11-21 09:47:50 JournalBioorganic and Medicinal Chemistry

Design of new anxiolytics: from computer prediction to synthesis and biological evaluation

Geronikaki A., Babaev E., Dearden J., Dehaen W., Filimonov D., Galaeva I., Krajneva V., Lagunin A., Macaev F., Molodavkin G., Poroikov V., Saloutin V., Stepanchikova A., Voronina T. (2004) / Alexey Lagunin , Vladimir Poroikov

Bioorganic and Medicinal Chemistry, 2004, 12 (24), 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), 5- hydroxy-3-methoxycarbonyl-1-phenylpyrazole (5) and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-a]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).