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

Abstract

5-methyl-4-(2-(piperazin-1-yl)ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one (I), title compound was synthe-sized and characterized by FTIR, NMR ( 1 H-and 13 C NMR) and Mass spectroscopy. The optimized geo-metrical 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 geo-metrical 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 ad-dition, 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.(c) 2022 Elsevier B.V. All rights reserved.