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