Title of article :
Design, synthesis, computational and biological evaluation of new anxiolytics Original Research Article
Author/Authors :
Athina Geronikaki، نويسنده , , Eugeni Babaev، نويسنده , , John Dearden، نويسنده , , Wim Dehaen، نويسنده , , Dmitrii Filimonov، نويسنده , , Irina Galaeva، نويسنده , , Valentina Krajneva، نويسنده , , Alexey Lagunin، نويسنده , , Fliur Macaev، نويسنده , , Guenadiy Molodavkin، نويسنده , , Vladimir Poroikov، نويسنده , , Serghei Pogrebnoi، نويسنده , , Victor Saloutin، نويسنده , , Alla Stepanchikova، نويسنده , , Eugenia Stingac، نويسنده ,
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).
Keywords :
Fused imidazoles , PASS , 2-Indolinones , anxiolytics , Synthesis , Thiazoles , Pyrazoles
