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首页> 外文期刊>Journal of chemical crystallography >Synthesis, Characterization, Molecular Docking Studies and Anticancer Activity of Schiff Bases Derived from 3-(Substituted phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde and 2-Aminophenol
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Synthesis, Characterization, Molecular Docking Studies and Anticancer Activity of Schiff Bases Derived from 3-(Substituted phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde and 2-Aminophenol

机译：衍生自3-（取代苯基）-1-苯基-1H-吡唑-4-甲醛和2-氨基酚衍生的Schiff碱的合成，表征，分子对接研究和抗癌活性

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摘要

A series of new Schiff bases were synthesized by microwave assisted reactions of substituted 1-phenyl-1H-pyrazole-4-carbaldehyde and 2-aminophenol in ethanol and characterized by elemental analysis and spectroscopic (IR, H-1 NMR and MS) data. The crystal structures of four compounds were studied using single-crystal XRD data. Molecular docking studies of all synthesized compounds were performed into the binding site of a protein 3GCW to gain comprehensive understanding into possible binding modes. These compounds were also screened for anticancer activity against the liver (HEP-G2) cell line using the sulphorhodamine-B assay method. Adriamycin i.e. doxorubicin was used as reference standard. One of the compounds shows anticancer activity close to the famous anticancer agent doxorubicin, which was used as control in this study. It is observed that all molecules show activity close to the standard in high concentrations only.Graphical AbstractPresent study describes the anticancer activity and crystal structure study of Schiff bases of substituted pyrazole-4-carbaldehyde with 2-aminophenol. Docking study of all compounds against human hepatoma cell line, HEP-G2 correlates with in vitro activity.
机译：通过在乙醇中的替代1-苯基-1H-吡唑-4-氨基 - 4-氨基苯甲苯胺和2-氨基苯酚的微波辅助反应合成了一系列新的Schiff碱基，其特征是通过元素分析和光谱（IR，H-1 NMR和MS）数据。使用单晶XRD数据研究四种化合物的晶体结构。将所有合成化合物的分子对接研究进入蛋白质3GCW的结合位点，以获得可能的结合模式。还使用硫磺顺红胺-B测定法筛选这些化合物对肝脏（HEP-G2）细胞系的抗癌活性。 Adriamycin I.e.Oxorubicin用作参考标准。其中一种化合物显示出与着名抗癌剂Doxorubicin接近的抗癌活性，其用作本研究中的对照。观察到所有分子的均仅表现出近于高浓度标准的活性。图形抽象的研究描述了用2-氨基苯酚的取代吡唑-4-咔啉的Schiff碱基抗癌活性和晶体结构研究。对抗人肝癌细胞系的所有化合物的对接研究，HEP-G2与体外活性相关。

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