دانلود مقاله با موضوع مشتقات مصنوعی جدید 1،2،4-تریازول: مهار کولین استراز و مطالعات اتصال مولکولی
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موضوع به انگلیسی:New synthetic 1,2,4-triazole derivatives: Cholinesterase inhibition and
molecular docking studies
بخشی از متن:Two series of new N-aryl derivatives (9a-j; 10a-j) of 2-(4-ethyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-ylthio)
acetamide and 2-(4-phenyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-ylthio)acetamide were synthesized by the
successive conversions of 3-chlorobenzoic acid (a) into its respective ester (1) hydrazide (2), and into Nsubstituted
1,2,4-triazole (5, 6) via 3 and 4, respectively. The target compounds (9a-j; 10a-j) were obtained by
the reaction of N-substituted 1,2,4-triazole (5, 6) with various electrophiles (8a-j), in N,N-dimethyl formamide
(DMF) and sodium hydride (NaH). The synthesized analogues were characterized by using FTIR, 1H, 13C NMR
spectroscopy, EIMS and HREIMS spectrometry. All the synthesized compounds, 9a-j and 10a-j, were evaluated
for their inhibitory potential against acetylcholinesterase (AChE) and butyrylcholinestrase (BChE), where these
compounds showed moderate to good activities against the tested enzymes. Compounds 9j and 10f displayed
potent inhibitory potential (IC50 5.41 ± 0.24 & 13.57 ± 0.31 μM, respectively) against AChE while compound
9j exhibited potent inhibitory activity (IC50 7.52 ± 0.18 μM) against BChE. Other compounds showed good to
moderate inhibitory activities against the said enzymes in the range of IC50 14.29–43.94 μM for AChE and IC50
21.59–41.54 μMfor BChE. To rationalize the binding site interactions, docking studieswere carried out. All docked
compounds were found to bind in the active site with similar binding orientation and favorable binding interactions
with the surrounding amino acids
