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首页> 外文期刊>Journal of Molecular Structure >Synthesis, structural investigations, DFT, molecular docking and antifungal studies of transition metal complexes with benzothiazole based Schiff base ligands
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Synthesis, structural investigations, DFT, molecular docking and antifungal studies of transition metal complexes with benzothiazole based Schiff base ligands

机译：基于苯并噻唑基噻虫碱配体的过渡金属配合物的合成，结构研究，DFT，分子对接及抗真菌研究

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摘要

A novel series of complexes of the type, [ML2].nH(2)O, [where L=2-(alpha-methyl salicylidene-2'-imino) aminobenzo thiazole (HMAB), 2-(E-phenyl salicylidene-2'-imino) aminobenzo thiazole (HPAB), 2-(o-Vanillidene-2'-imino) amino benzothiazole (HVAB)) have been reported. These Schiff bases and their transition metal complexes were fully characterized by several physico-chemical and spectral techniques, which revealed the tridentate chelation of ligand. The DFT calculations of these reported compounds were made to obtain bonding inside the structure by GAUSSIAN 03 programme platforms. The QSAR study was performed by HyperChem Professional 8.03 software to explain the biological effeteness of the ligands. A docking analysis using the AutoDock Vina software was carried out to understand the binding pattern of the investigated compounds towards target proteins CYP121 and CYP51 from Mycobacterium tuberculosis. Furthermore, all the compounds have been reported to exhibit significant anti fungal activity when tested against Aspergillus flavus and Aspergillus niger. (C) 2018 Elsevier B.V. All rights reserved.
机译：一种新型系列的类型的复合物，[ML2] .NH（2）O，[其中L = 2-（α-甲基水杨基-2'-亚氨基）氨基苯并噻唑（HMAB），2-（E-苯基salicylidene- 2'-亚氨基）氨基苯并噻唑（HPAB），2-（邻 - Vanillidene -2'-亚氨基）氨基苯并噻唑（HVAB））已经报道了。这些席夫碱和它们的过渡金属配合物充分表征由几个物理化学和光谱技术，其揭示配体的三齿螯合。这些报道的化合物的DFT计算作了由03 GAUSSIAN程序平台，以获得结构内部接合。构效关系研究是由HyperChem专业8.03软件进行解释配体的生物effeteness。使用AUTODOCK维娜软件的对接分析进行了解所研究的化合物的对靶蛋白CYP121和CYP51来自结核分枝杆菌的结合图案。此外，已报告的所有化合物当针对黄曲霉菌和黑曲霉测试，以表现出显著的抗真菌活性。 （c）2018年elestvier b.v.保留所有权利。

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