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- W4310816076 abstract "5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (I), title compound was synthesized and characterized by FTIR, NMR (1H- and 13C NMR) and Mass spectroscopy. The optimized geometrical structure, electrronic (FMO, MEP, NLO, NMR, NBO) and spectroscopic properties (IR, UV) of title molecule were obtained by using quantum chemicial methods. The experimental and calculated geometrical parameters were compared with each other. In vitro acetylcholinesterase inhibitory activity of title compound was performed by Ellman's spectrophotometric method with some modifications. In addition, molecular docking analysis against human acetylcholinesterase with compound I carried out to see the necessary interactions with receptor. The docking calculations of compound I supported the strongly binding to the receptor protein with high inhibition constant." @default.
- W4310816076 created "2022-12-18" @default.
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- W4310816076 date "2023-03-01" @default.
- W4310816076 modified "2023-09-25" @default.
- W4310816076 title "Experimental and theoretical investigations, enzyme inhibition activity and docking study of 5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one" @default.
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- W4310816076 doi "https://doi.org/10.1016/j.molstruc.2022.134679" @default.
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