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

被引：3
|
作者：
Evecen, Meryem [1 ]
Celik, Fatih [2 ]
Bektas, Ersan [3 ]
Guler, Halil Ibrahim [4 ]
Unver, Yasemin [4 ]
机构：
[1] Amasya Univ, Fac Arts & Sci, Dept Phys, TR-05100 Amasya, Turkiye
[2] Karadeniz Tech Univ, Fac Sci, Dept Chem, TR-61080 Trabzon, Turkiye
[3] Giresun Univ, Espiye Vocat Sch, TR-26800 Giresun, Turkiye
[4] Karadeniz Tech Univ Fac Sci, Dept Mol Biol & Genet, TR-61080 Trabzon, Turkiye
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2023年 / 1275卷
关键词：
Triazol; DFT; Electronic; NLO; Acetylcholinesterase activity; Docking study; MOLECULAR-STRUCTURE; FT-IR; VIBRATIONAL-SPECTRA; CRYSTAL-STRUCTURE; DERIVATIVES; RAMAN; MOIETIES; DFT;
D O I：
10.1016/j.molstruc.2022.134679
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页数：10
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