铒配合物的实验与理论研究:DNA/牛血清白蛋白相互作用、抗癌及抗菌研究
Experimental and theoretical investigations of Erbium complex: DNA/BSA interaction, anticancer and antibacterial studies.
作者信息
Thanoon Raid D, Ibadi Emam Atiyah, Ahmad Irfan, Alamir Hassan Thoulfikar A, Alwan Marim, Hashim Furqan S, Khaled Donia Waleed, Alkhafaji Adnan Taan, Asiri Mohammed, Alsaalamy Ali
机构信息
Department of Medical Biochemical Analysis, Cihan University-Erbil, Kurdistan Region, Iraq.
Department of Pharmacy, Al-Mustaqbal University College, Babylon, Iraq.
出版信息
Front Chem. 2023 Aug 28;11:1266520. doi: 10.3389/fchem.2023.1266520. eCollection 2023.
To assess the biological potential of an Er complex that contains a 2,2'-bipyridine ligand, various techniques such as multispectral and molecular modeling procedures were utilized to examine its DNA-binding ability, BSA binding affinity, antimicrobial effects, and anticancer properties. By analyzing fluorescent information and employing the vant' Hoff equation, important parameters such as the innate docking coefficient (K), Stern-Volmer coefficient (K), and thermodynamic properties including modifications in liberated energy (ΔG°), enthalpy (∆H°), and entropy (∆S°) were determined. The trial findings suggest that the compound can bind to DNA, primarily through groove binding. Additionally, the engagement between the Er compound and the protein BSA was examined using emission spectroscopy technique, revealing a powerful binding affinity between the compound and BSA. The Er complex binds to BSA primarily via hydrogen links and van der Waals forces, as indicated by the adverse values of ΔH° and ∆S°. Through a static quenching process, the complex significantly reduces the intrinsic fluorescence of BSA. Molecular binding calculations and rivalrous binding trials confirm that this compound dock to hydrophobic remains found in site III of BSA. Additionally, the Er complex demonstrates promising results in terms of its anticancer and antimicrobial activities based on screening tests.
为了评估含有2,2'-联吡啶配体的铒配合物的生物学潜力,采用了多种技术,如多光谱和分子建模程序,来研究其DNA结合能力、牛血清白蛋白(BSA)结合亲和力、抗菌效果和抗癌特性。通过分析荧光信息并应用范特霍夫方程,确定了重要参数,如固有对接系数(K)、斯特恩-沃尔默系数(K)以及包括自由能变化(ΔG°)、焓变(∆H°)和熵变(∆S°)在内的热力学性质。试验结果表明,该化合物能够与DNA结合,主要通过沟槽结合。此外,利用发射光谱技术研究了铒化合物与蛋白质BSA之间的相互作用,结果显示该化合物与BSA之间具有很强的结合亲和力。ΔH°和∆S°的负值表明,铒配合物主要通过氢键和范德华力与BSA结合。通过静态猝灭过程,该配合物显著降低了BSA的固有荧光。分子结合计算和竞争性结合试验证实,该化合物与位于BSA III位点的疏水残基结合。此外,基于筛选试验,铒配合物在抗癌和抗菌活性方面显示出了有前景的结果。
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