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Recent studies have shown that there are many piperazine and oxadiazole derivatives with MAO-A and/or MAO-B inhibitory activity. For this reason in our recent study, a new compound series of oxadiazole - piperazine derivatives (4a-e) were designed, synthesized, characterized and screened their hMAOs inhibitory activities. When the in silico studies were examined, it was seen that the pharmacokinetic properties and interactions with the receptor of synthesized compounds were suitable. Compound 4e, with a NO2 group on the 4-position of the phenyl ring, found showing significant MAO-A inhibitory activity. Compound 4e, was the most effective agent against MAOA enzyme with IC50 value of 0.116 ± 0.004 µM. The newly synthesized oxadiazole - piperazine derivatives appears to be supported studies to design MAO inhibitors to obtain more suitable drugs, against diseases such as depression and anxiety due to MAO-A. [ABSTRACT FROM AUTHOR]

[Display omitted] • 10 novel 1,2,4-Triazole-Piperazine hybrid derivatives were synthesized. • A good ADME profile were predicted for all the synthesized compounds. • The compounds 5a-c and 5e showed significant selective MAO-A inhibitory activity. • Compound 5c was determined as the most potent agent in the series. • Docking studies performed for the compound 5c. • Compound 5c properly binds to amino acids and is very close to FAD cofactor. Monoamine oxidases (MAOs) have become promising drug targets for the development of central nervous system agents. In recent research, it was shown that numerous piperazine derivatives exhibit h MAO inhibitory activity. Therefore, in this study, a novel series of 1,2,4-triazole-piperazine derivatives (5a - j) were designed, synthesized, characterized, and screened for their h MAO-A and h MAO-B inhibitory activities. When the ADME predictions were examined, it was seen that the pharmacokinetic profiles of all synthesized compounds were appropriate. Compounds 5a , 5b , 5c , and 5e , with H, F, Cl, and NO 2 groups on the 4-position of the phenyl ring, respectively, showed important MAO-A inhibitory activity. Compound 5c was found to be the most effective agent among the synthesized compounds with an IC 50 value of 0.070 ± 0.002 µM against the MAO-A enzyme. The synthesized compounds appear to support the results of other studies to design MAO inhibitors to obtain more suitable drugs, especially for neurological disorders such as depression and anxiety. [ABSTRACT FROM AUTHOR]