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The (NHC)PdBr 2 (2-aminopyridine) complexes: synthesis, characterization, molecular docking study, and inhibitor effects on the human serum carbonic anhydrase and serum bovine xanthine oxidase
Monatshefte für Chemie - Chemical Monthly ( IF 1.8 ) Pub Date : 2020-10-16 , DOI: 10.1007/s00706-020-02687-2
Ferhat Türker , Samir Abbas Ali Noma , Aydın Aktaş , Khattab Al-Khafaji , Tugba Taşkın Tok , Burhan Ateş , Yetkin Gök

Abstract

This study contains the synthesis, spectral analysis, and the enzyme inhibition effects of the Pd-based complexes bearing both 2-aminopyridine and N-heterocyclic carbene (NHC) ligands. The NHC ligand in the Pd-based complexes contains the 3-cyanobenzyl group. All new complexes were synthesized from (NHC)PdBr2(pyridine) complexes and 2-aminopyridine. These new complexes were characterized by using elemental analysis, 1H NMR, 13C NMR, and FT-IR spectroscopy techniques. Furthermore, inhibitor effects of these complexes were also tested toward some metabolic enzymes such as carbonic anhydrase and xanthine oxidase enzymes. The IC50 range for hCA I, hCA II, and XO were determined as 0.325–0.707, 0.238–0.636, and 0.576–1.693 μM, respectively. These data showed that Pd(II)–NHC complexes bearing 2-aminopyridine may be potent inhibitors of hCA and XO enzymes. Besides these applications, molecular docking was performed by using CDOCKER tool as a part of Discovery studio 2019, not only to determine the binding mode of synthesized inhibitors, but also to determine the correlation between the CDOCKER score values and IC50 values. We found a good correlation (R2 = 0.7403) between IC50 and the CDOCKER score of the inhibitors for XO. These findings could be a reference to start the development of effective medicine for XO.

Graphic abstract



中文翻译:

(NHC)PdBr 2(2-氨基吡啶)配合物:合成,表征,分子对接研究和抑制剂对人血清碳酸酐酶和血清牛黄嘌呤氧化酶的影响

摘要

该研究包含具有2-氨基吡啶和N-杂环卡宾(NHC)配体的Pd基复合物的合成,光谱分析和酶抑制作用。Pd基络合物中的NHC配体包含3-氰基苄基。由(NHC)PdBr 2(吡啶)复合物和2-氨基吡啶合成所有新的复合物。这些新的配合物通过元素分析,1 H NMR,13 C NMR和FT-IR光谱技术进行表征。此外,还测试了这些复合物对某些代谢酶的抑制作用,例如碳酸酐酶和黄嘌呤氧化酶。该IC 50hCA I,hCA II和XO的范围分别确定为0.325–0.707、0.238–0.636和0.576–1.693μM。这些数据表明,带有2-氨基吡啶的Pd(II)-NHC复合物可能是hCA和XO酶的有效抑制剂。除了这些应用程序之外,还通过使用CDOCKER工具作为Discovery Studio 2019的一部分进行了分子对接,不仅确定了合成抑制剂的结合模式,而且还确定了CDOCKER得分值与IC 50值之间的相关性。我们发现IC 50与XO抑制剂的CDOCKER评分 之间具有良好的相关性(R 2 = 0.7403)。这些发现可能为开始开发XO有效药物的参考。

图形摘要

更新日期:2020-10-17
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