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首页> 外文期刊>Journal of Molecular Structure >One-pot synthesis via 1, 3-dipolar cycloaddition reaction to piperazinyl-quinolinyl dispiro heterocyclic derivatives and spectrofluorometric and molecular docking studies on their binding with human serum albumin
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One-pot synthesis via 1, 3-dipolar cycloaddition reaction to piperazinyl-quinolinyl dispiro heterocyclic derivatives and spectrofluorometric and molecular docking studies on their binding with human serum albumin

机译：通过1,3-偶极环加成反应对哌嗪基 - 喹啉基的杂环衍生物和分光荧光和分子对接研究其与人血清白蛋白结合的分光荧光和分子对接研究

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摘要

A series of novel dispiro piperazinyl-quinolinyl-thioxothiazolidin-2, 4-dione derivatives were synthesised and characterised by FT-IR H-1, C-13, 2D NMR and HRMS spectroscopic techniques. A representative compound 1'-(2-(4-methylpiperazin-1-yOquinolin-3-y1)-2 ''-thioxo-5',6',7',7a'-tetrahydro-1'H,2H-dispiro [acenaphthylene-1,3'-pyrrolizine-2',5 ''-thiazolidine]-2,4 ''-dione was studied for its binding ability with human serum albumin (HSA) using the fluorescence quench titration method. Addition of the compound to HSA produced slight fluorescence quenching and red shift. The free energy change for the complexation process was evaluated as -29.98 kJ mol(-1) thereby indicating a spontaneous and highly favourable reaction. Molecular docking analyses revealed the binding as -20.79 kJ mol(-1) which was analogous with the experimental value obtained from emission data. It was concluded that TYR-263 is the moiety responsible for the binding in the complex. (C) 2017 Elsevier B.V. All rights reserved.
机译：通过FT-IR H-1，C-13,2D NMR和HRMS光谱技术合成了一系列新的DIMAILO哌嗪基 - 喹啉基 - 硫代喹啉-2,4-二酮衍生物。代表性化合物1' - （2-（4-甲基哌嗪-1- yoquinolin-3-Y1）-2'''-ThiOxO-5'，6'，7'，7a'-四氢-1'h，2h-dispiro [亚磺酸乙烯-1,3'-吡咯嗪-2'，5''二唑烷] -2,4' - 使用荧光淬火滴定法与人血清白蛋白（HSA）的结合能力研究。添加化合物到HSA产生轻微的荧光猝灭和红移。络合过程的自由能变化评价为-29.98kJ摩尔（-1），从而指示自发性和高度有利的反应。分子对接分析显示结合为-20.79 kJ摩尔（-1）与从发射数据中获得的实验值类似。得出结论，Tyr-263是负责复合物中结合的部分。（c）2017年Elsevier BV保留所有权利。

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