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新型希夫碱衍生物的设计、合成、光物理性质、生物评估和分子对接研究作为潜在的脲酶抑制剂。

Design, Synthesis, Photophysical Properties, Biological Estimation and Molecular Docking Studies of Novel Schiff Base Derivatives as Potential Urease Inhibitors.

机构信息

Department of Chemistry, College of Natural Sciences, Kongju National University, Gongju, Chungnam, 32588, Republic of Korea.

Department of Biological Sciences, College of Natural Sciences, Kongju National University, Gongju, Chungnam, 32588, Republic of Korea.

出版信息

J Fluoresc. 2018 Nov;28(6):1295-1304. doi: 10.1007/s10895-018-2289-1. Epub 2018 Sep 13.

DOI:10.1007/s10895-018-2289-1
PMID:30215145
Abstract

A quinoline functionalized two novel fluorescent Schiff bases, N-(quinolin-2-ylmethylene) anthracen-1-amine (SB1) and 2-(quinolin-2-ylmethyleneamino) benzene thiol (SB2) were synthesized and confirmed by using H NMR, IR and GC-MS techniques. The spectroscopic properties were examined by absorption spectroscopy and fluorescence spectroscopy. The absorption and fluorescence spectra of the probes (SB1 and SB2) were measured in a variety of solvents. Both the compounds were tested for urease inhibitory activity. The synthesized compound SB2 proved to be the most effective screening for enzyme inhibitory activity with IC = 0.111 μM than SB1 (IC = 0.287 μM). Molecular docking studies were performed to delineate the binding affinity and conformational positions of chemical compounds within the active region of the target protein. In-vitro analysis depicts the potency of SB1 in free radical scavenging as compared to the reference drug vitamin C.

摘要

一种喹啉功能化的两个新的荧光希夫碱,N-(喹啉-2-亚甲基)蒽-1-胺(SB1)和 2-(喹啉-2-亚甲基氨基)苯硫醇(SB2)通过使用 H NMR、IR 和 GC-MS 技术合成并证实。通过吸收光谱和荧光光谱研究了光谱性质。探针(SB1 和 SB2)的吸收和荧光光谱在各种溶剂中进行了测量。两种化合物均进行了脲酶抑制活性测试。合成的化合物 SB2 被证明是最有效的酶抑制活性筛选,其 IC50 值为 0.111 μM,优于 SB1(IC50 值为 0.287 μM)。进行了分子对接研究,以阐明化合物在靶蛋白活性区域内的结合亲和力和构象位置。体外分析表明,与参比药物维生素 C 相比,SB1 在清除自由基方面的功效更强。

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