Aspartate-Based CXCR4 Chemokine Receptor Binding of Cross-Bridged Tetraazamacrocyclic Copper(II) and Zinc(II) Complexes

Maples Randall D.; Cain Amy N.; Burke Benjamin P.; Silversides Jon D.; Mewis Ryan E.; Dhuys Thomas; Schols Dominique; Linder Douglas P.; Archibald Stephen J.; Hubin Timothy J.

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Aspartate-Based CXCR4 Chemokine Receptor Binding of Cross-Bridged Tetraazamacrocyclic Copper(II) and Zinc(II) Complexes

机译：基于天冬氨酸的CXCR4趋化因子受体结合的跨桥四氮杂大环铜（II）和锌（II）配合物。

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The CXCR4 chemokine receptor is implicated in a number of diseases including HIV infection and cancer development and metastasis. Previous studies have demonstrated that configurationally restricted bis-tetraazamacrocyclic metal complexes are high-affinity CXCR4 antagonists. Here, we present the synthesis of Cu2+ and Zn2+ acetate complexes of six cross-bridged tetraazamacrocycles to mimic their coordination interaction with the aspartate side chains known to bind them to CXCR4. X-ray crystal structures for three new Cu2+ acetate complexes and two new Zn2+ acetate complexes demonstrate metal-ion-dependent differences in the mode of binding the acetate ligand concomitantly with the requisite cis-V-configured cross-bridged tetraazamacrocyle. Concurrent density functional theory molecular modelling studies produced an energetic rationale for the unexpected [Zn(OAc)(H2O)](+) coordination motif present in all of the Zn2+ cross-bridged tetraazamacrocycle crystal structures, which differs from the chelating acetate [Zn(OAc)](+) structures of known unbridged and side-bridged tetraazamacrocyclic Zn2+-containing CXCR4 antagonists.

机译：CXCR4趋化因子受体与许多疾病有关，包括HIV感染以及癌症的发展和转移。先前的研究表明，构型受限的双-四氮杂大环金属配合物是高亲和力的CXCR4拮抗剂。在这里，我们介绍了六个交叉桥四氮杂大环的Cu2 +和Zn2 +乙酸盐络合物的合成，以模拟它们与已知将它们结合到CXCR4的天冬氨酸侧链的配位相互作用。三种新的Cu2 +乙酸盐络合物和两种新的Zn2 +乙酸盐络合物的X射线晶体结构在与所需的顺式V构型交叉桥联四氮杂丙烯醛结合的乙酸盐配体的结合方式上表现出金属离子依赖性差异。并发密度泛函理论分子建模研究为存在于所有Zn2 +跨桥四氮杂大环晶体结构中的意外[Zn（OAc）（H2O）]（+）配位基序提供了有力的理据，该结构不同于螯合的醋酸盐[Zn（ OAc）]（+）结构的已知未桥接和侧桥的含四氮杂大环Zn2 +的CXCR4拮抗剂。

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《Chemistry: A European journal》 |2016年第36期|共15页
作者
Maples Randall D.; Cain Amy N.; Burke Benjamin P.; Silversides Jon D.; Mewis Ryan E.; Dhuys Thomas; Schols Dominique; Linder Douglas P.; Archibald Stephen J.; Hubin Timothy J.;
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acetate binding; copper; CXCR4 chemokine receptor; tetraazamacrocycles; zinc;

机译：醋酸盐结合;铜;CXCR4趋化因子受体;四氮杂大环化合物;锌;

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1. Aspartate-Based CXCR4 Chemokine Receptor Binding of Cross-Bridged Tetraazamacrocyclic Copper(II) and Zinc(II) Complexes [J] . Maples Randall D., Cain Amy N., Burke Benjamin P., Chemistry: A European journal . 2016,第36期

机译：基于天冬氨酸的CXCR4趋化因子受体结合的跨桥四氮杂大环铜（II）和锌（II）配合物。
2. Crystallographic characterization of stepwise changes in ligand conformations as their internal topology changes and two novel cross-bridged tetraazamacrocyclic Copper(II) complexes [J] . Hubin TJ., Alcock NW., Clase HJ., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1999,第20期

机译：配体构象的逐步变化的晶体学表征，因为它们的内部拓扑结构发生了变化，并且形成了两种新型的交叉桥联的四氮杂大环铜（II）配合物
3. Copper(II) and zinc(II) complexes of amide pendant-armed cross-bridged tetraamine ligands [J] . Niu WJ, Wong EH, Weisman GR, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2004,第6期

机译：酰胺侧链交叉桥联四胺配体的铜（II）和锌（II）配合物
4. Chitosan- Copper(II) , Zinc(II) and Ferric(II) Complexes as Antimicrobial Agent: Synthesis, Characterization and Structure- Activity Study [C] . Xiaohui Wang, Yumin Du, Fei Huang Polymeric Materials: Science Engineering Symposia . 2005

机译：壳聚糖 - 铜（II），锌（II）和铁（II）复合物作为抗微生物剂：合成，表征和结构 - 活性研究
5. I. Complexation of iron(II), cobalt(II), nickel(II) and copper(II) by hexadentate tripodal aminopyridyl chelators II. Binding preferences for zinc(II) relative to nickel(II) and copper(II) in novel tetradentate aminopyridyl chelators [D] . Childers, Matthew Lloyd 2007

机译：一，铁（Ⅱ），钴（Ⅱ），镍（Ⅱ）和铜（Ⅱ）与六齿三脚架氨基吡啶基螯合剂的络合作用。新型四齿氨基吡啶基螯合剂中锌（II）相对于镍（II）和铜（II）的结合偏好
6. Aspartate-based CXCR4 receptor binding of cross-bridged tetraazamacrocyclic copper(II) and zinc(II) complexes [O] . Randall D. Maples, Amy N. Cain, Dr. Benjamin P. Burke, -1

机译：基于天冬氨酸的CXCR4受体结合的跨桥四氮杂大环铜（II）和锌（II）配合物
7. On the G‐Quadruplex Binding of a New Class of Nickel(II), Copper(II), and Zinc(II) Salphen‐Like Complexes [O] . Gianluca Farine, Claudio Migliore, Alessio Terenzi, 2021

机译：在新类镍（II），铜（II）和锌（II）的盐样复合物上的G-四桥粘合
8. Synthesis and Properties of Homonuclear Dimetallic Nickel(II), Copper(II) and Zinc(II) Complexes of p-Xylenediyl and 2-Butynediyl-Bridged Dicyclenes. [R] . Crane, C. G., Burrows, C. J. 1993

机译：对二甲苯二基和2-丁二基桥连二环的双核二聚镍（II），铜（II）和锌（II）配合物的合成和性质。

Aspartate-Based CXCR4 Chemokine Receptor Binding of Cross-Bridged Tetraazamacrocyclic Copper(II) and Zinc(II) Complexes

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