Different phases of Cu(II)-based complexes with 1,10-phenanthroline impact intermolecular interactions, DNA binding affinities, and spectroscopic, electronic, microbiological and pharmacokinetic properties

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-05-01 DOI:10.1016/j.molliq.2025.127690

Marinaldo V. de Souza Junior , João G. de Oliveira Neto , Luiz F.L. da Silva , Alejandro P. Ayala , Matheus M. Pereira , Richard P. Dutra , Eliana B. Souto , Adenilson O. dos Santos , Francisco F. de Sousa

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引用次数: 0

Abstract

Two copper(II) complexes with 1,10-phenanthroline (phen), [Cu₂(C₁₂H₈N₂)₂(H₂O)] (NO₃)₂·(H₂O) and [Cu(C₁₂H₈N₂)₃] (NO₃)₂·(H₂O)₂, respectively named as MI and MII phases, were successfully synthesized and their properties investigated. Single-crystal X-ray diffraction (XRD) analysis revealed that both complexes crystallize in the triclinic system with

P \bar{1}

-space group, exhibiting distinct structural phases. The MII phase obtained herein has never been reported in the literature, being thus identified as a new phase. Hirshfeld surface analysis highlighted that H⋯O/O⋯H and H⋯H interactions dominate, contributing to 38.9 % and 36.2 % of the total interactions for MI and MII phases, respectively. Functional groups were identified using Fourier-transform infrared (FT-IR) and Raman spectroscopy. Electronic and optical properties were investigated using density functional theory calculations with the CASTEP Package. From molecular docking, both MI and MII phases were found to have a high capacity for binding to the DNA structure; however, with different binding affinities. Antibacterial assays demonstrated significant activity against E. faecalis ATCC 29212, E. coli ATCC 25922, and P. aeruginosa ATCC 27853 strains. The estimation of the in silico pharmacokinetic properties confirmed limited risk of toxicity of the complexes, which can be suggested as glycoproteins’ substrate.

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含1,10-菲罗啉的铜（II）基配合物的不同相影响分子间相互作用、DNA结合亲和力以及光谱、电子、微生物学和药代动力学性质

以1,10-菲罗啉（phen）为原料，成功合成了[Cu2(C12H8N2)2(H2O)] (NO3)2·（H2O）]和[Cu(C12H8N2)3] (NO3)2·（H2O）2两个铜（II）配合物，分别命名为MI相和MII相，并研究了它们的性质。单晶x射线衍射（XRD）分析表明，这两种配合物均在具有P1¯空间基团的三斜体系中结晶，具有明显的结构相。本文获得的MII期未见文献报道，因此确定为新期。Hirshfeld表面分析强调，H⋯O/O⋯H和H⋯H相互作用占主导地位，分别占MI和MII相总相互作用的38.9%和36.2%。利用傅里叶变换红外（FT-IR）和拉曼光谱对官能团进行了鉴定。电子和光学性质研究采用密度泛函理论计算与CASTEP包。通过分子对接，发现MI相和MII相与DNA结构具有较高的结合能力；然而，具有不同的结合亲和力。抑菌试验表明，对粪肠杆菌ATCC 29212、大肠杆菌ATCC 25922和铜绿假单胞菌ATCC 27853具有显著的抑菌活性。计算机药代动力学性质的估计证实了该复合物的毒性风险有限，可能是糖蛋白的底物。

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

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.