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超声化学合成纳米锡(IV)配合物作为抗阿尔茨海默病药物:分子对接研究。

Sonochemical synthesis of a nanodandelion tin(IV) complex with carbacylamidophosphate ligand as anti-Alzheimer agent: Molecular docking study.

机构信息

Department of Chemistry, Faculty of Science, Lorestan University, 68135-465 Khorramabad, Iran.

Department of Chemistry, Faculty of Science, Lorestan University, 68135-465 Khorramabad, Iran.

出版信息

Ultrason Sonochem. 2019 Jul;55:207-216. doi: 10.1016/j.ultsonch.2019.01.025. Epub 2019 Jan 23.

Abstract

The dandelion-shaped nanostructure of an organotin complex with formula Sn(CH)Cl}NCHC(O)NHP(O)[NHCH]} (C) was synthesized by means of a sonochemical method. Nano-structures were characterized by elemental analysis, NMR, SEM-EDS, XRD, UV-Vis, and FT-IR spectroscopy. The thermal stability of the complex C has been studied by thermal gravimetric analysis (TGA), and compared to the bulk form (C). Both the morphology and the size of the ultrasound-assisted synthesized organotin complex have been investigated using scanning electron microscopy (SEM) by changing such parameters as the concentration of initial reactants and the sonication frequency. Two different forms of the organotin complex (C, C) and the corresponding ligand (L) were evaluated by a modified Ellman's method on acetyl- and butyrylcholinesterase enzymes. Nanodendalion C and ligand L showed the best activity against AChE and BChE, respectively, with the IC values being 326.59 μg/ml and 426.68 μg/ml. Further, Lineweaver Burk plots indicated that these compounds are mixed inhibitors. The synthesized compounds and cholinesterase enzymes were simulated by molecular docking for more details concerning the conformation and the orientations of these compounds in the active site of the receptor.

摘要

通过超声化学方法合成了式为 Sn(CH)Cl}NCHC(O)NHP(O)[NHCH]}(C)的有机锡配合物的蒲公英状纳米结构。纳米结构通过元素分析、NMR、SEM-EDS、XRD、UV-Vis 和 FT-IR 光谱进行了表征。通过热重分析(TGA)研究了配合物 C 的热稳定性,并与体相形式(C)进行了比较。通过改变初始反应物的浓度和超声频率等参数,使用扫描电子显微镜(SEM)研究了超声辅助合成的有机锡配合物的形态和尺寸。通过改进的 Ellman 法对乙酰胆碱酯酶和丁酰胆碱酯酶两种不同形式的有机锡配合物(C 和 C)和相应的配体(L)进行了评估。纳米树突 C 和配体 L 对 AChE 和 BChE 的抑制活性最好,IC 值分别为 326.59μg/ml 和 426.68μg/ml。此外,Lineweaver Burk 图表明这些化合物是混合抑制剂。为了更详细地了解这些化合物在受体活性部位的构象和取向,对合成化合物和胆碱酯酶进行了分子对接模拟。

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