Intermolecular interactions between bovine serum albumin and nanosized methyl pheophorbide systems based on amphiphilic N-vinylpyrrolidone copolymers: experimental studies and quantum-chemical modeling

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Nina S. Emelyanova, Svetlana V. Kurmaz, Daria A. Poletaeva, Alexandr V. Zhilenkov
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引用次数: 0

Abstract

Mixtures of bovine serum albumin and nanosized systems of the fluorescent dye methyl pheophorbide a based on amphiphilic copolymers of N-vinylpyrrolidone in phosphate-buffered saline were studied using UV/visible spectroscopy and dynamic light scattering. The experimental data obtained indicate the possibility of forming joint structures as a result of adsorption of albumin molecules on polymer particles. The quantum-chemical modeling performed allowed us to propose a structure and estimate the energy of intermolecular bonds of the guest molecule in the resulting nanoscale systems both on the particle surface and in hydrophobic regions. The binding energy of the albumin molecule to the surface of the polymer nanoparticle was estimated and a mechanism for the transition of the methyl pheophorbide molecule from the surface of the nanoparticle to one of the four albumin molecule binding sites found using molecular docking was proposed. Such a transition to the blood protein will facilitate the effective delivery of the active substance to target cells.

基于两亲性n -乙烯基吡咯烷酮共聚物的牛血清白蛋白和纳米甲基磷系统的分子间相互作用:实验研究和量子化学建模
采用紫外/可见光谱和动态光散射技术,研究了牛血清白蛋白与基于n -乙烯基吡咯烷酮两亲共聚物的荧光染料甲基磷化物纳米体系在磷酸盐缓冲盐水中的混合物。实验数据表明,由于白蛋白分子在聚合物颗粒上的吸附,形成关节结构的可能性。所进行的量子化学建模使我们能够提出一个结构,并估计在所得到的纳米级系统中客体分子在粒子表面和疏水区域的分子间键的能量。估计了白蛋白分子与聚合物纳米颗粒表面的结合能,并提出了一种利用分子对接方法将甲基磷分子从纳米颗粒表面转移到四个白蛋白分子结合位点之一的机制。这种向血液蛋白的转变将有助于有效地将活性物质输送到靶细胞。
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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
期刊介绍: Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.
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