Centre of Applied Science for Health, TU Dublin, Tallaght, D24 FKT9 Dublin, Ireland.
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, 11 Acad. G. Bonchev Str., 1113 Sofia, Bulgaria.
Molecules. 2023 Jun 5;28(11):4560. doi: 10.3390/molecules28114560.
Tackling antimicrobial resistance is of increasing concern in a post-pandemic world where overuse of antibiotics has increased the threat of another pandemic caused by antimicrobial-resistant pathogens. Derivatives of coumarins, a naturally occurring bioactive compound, and its metal complexes have proven therapeutic potential as antimicrobial agents and in this study a series of copper(II) and zinc(II) complexes of coumarin oxyacetate ligands were synthesised and characterised by spectroscopic techniques (IR, H, C NMR, UV-Vis) and by X-ray crystallography for two of the zinc complexes. The experimental spectroscopic data were then interpreted on the basis of molecular structure modelling and subsequent spectra simulation using the density functional theory method to identify the coordination mode in solution for the metal ions in the complexes. Interestingly, the solid-state coordination environment of the zinc complexes is in good agreement with the simulated solution state, which has not been the case in our previous studies of these ligands when coordinated to silver(I). Previous studies had indicated excellent antimicrobial activity for Ag(I) analogues of these ligands and related copper and zinc complexes of coumarin-derived ligands, but in this study none of the complexes displayed antimicrobial activity against the clinically relevant methicillin-resistant (MRSA), and .
在后疫情时代，对抗生素的过度使用增加了另一种由抗微生物药物耐药性病原体引起的大流行的威胁，因此对抗微生物药物耐药性的关注日益增加。香豆素的衍生物是一种天然存在的生物活性化合物，其金属配合物已被证明具有作为抗微生物剂的治疗潜力，在这项研究中，我们合成了一系列香豆素氧乙酸配体的铜(II)和锌(II)配合物，并通过光谱技术（IR、H、C NMR、UV-Vis）和 X 射线晶体学对其中两个锌配合物进行了表征。然后，根据分子结构建模和随后使用密度泛函理论方法进行的光谱模拟来解释实验光谱数据，以确定配合物中金属离子在溶液中的配位模式。有趣的是，锌配合物的固态配位环境与模拟的溶液状态非常吻合，而在我们之前对这些配体与银（I）配位的研究中并非如此。之前的研究表明，这些配体的 Ag(I)类似物以及相关的铜和锌配合物具有优异的抗微生物活性，但在这项研究中，没有一种配合物对临床上相关的耐甲氧西林金黄色葡萄球菌（MRSA）和具有活性。
