Monoribbed-functionalized iron(II) clathrochelates with optically active and/or terminal biorelevant group(s): synthesis, single-crystal X-ray diffraction and quantum-chemical characterization, and their inherent versus protein-induced chirality.

IF 2.9 3区 生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY
Metallomics Pub Date : 2025-09-27 DOI:10.1093/mtomcs/mfaf033
Ilya P Limarev, Alexander S Belov, Alexander L Pomadchik, Yurii V Fedorov, Yan V Zubavichus, Anna V Vologzhanina, Alexander A Korlyukov, Yan Z Voloshin
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引用次数: 0

Abstract

Novel monoribbed-functionalized iron(II) cage complexes with optically active and/or terminal biorelevant group(s) were designed and prepared by two-step nucleophilic substitution of their mono- and dichloroclathrochelate precursors. The single-crystal XRD structures of all of them and those of known leader iron(II)-centered cage bioeffector and of its reactive monochloroclathrochelate precursor were solved. These experimental data were used for theoretical quantum-chemical calculations of electrostatic potentials for their 3D-shaped molecules. This allowed to localize the peripheral (exterior) biorelevant group(s), which are responsible for supramolecular binding of thus designed clathrochelate guests to globular proteins as the hosts. Host-guest binding in aqueous solutions between the unfolded protein macromolecules and all the aforementioned iron(II) complexes was studied by the circular dichroism method. An inherent chirality of the metalloclathrochelates with optically active ribbed substituent and a metal-centered chirality of all the prepared macrobicyclic compounds, induced by their supramolecular clathrochelate-to-protein binding, were observed.

具有光学活性和/或末端生物相关基团的单功能化铁(II)螯合物:合成、单晶x射线衍射和量子化学表征,及其固有的与蛋白质诱导的手性。
设计并制备了具有光学活性和/或末端生物相关基团的新型单功能化铁(II)笼状配合物,通过对其单氯和二氯螯合酸前体进行两步亲核取代。对它们的单晶XRD结构进行了求解,并对已知的先导铁(II)中心笼型生物效应物及其反应性单氯螯合物前体进行了XRD分析。这些实验数据被用于三维形状分子的静电势的理论量子化学计算。这可以定位外周(外部)生物相关基团,这些基团负责将设计的螯合物客体作为宿主与球状蛋白进行超分子结合。用圆二色性方法研究了未折叠蛋白大分子与上述所有铁(II)配合物在水溶液中的主客体结合。结果表明,具有光学活性的罗纹取代基的金属螯合物具有固有的手性,所有制备的大双环化合物都具有金属中心的手性,这是由它们的超分子螯合物与蛋白质结合引起的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Metallomics
Metallomics 生物-生化与分子生物学
CiteScore
7.00
自引率
5.90%
发文量
87
审稿时长
1 months
期刊介绍: Global approaches to metals in the biosciences
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