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Volume 12   Issue 2   Year 2017
Model of Complexation between C60 Fullerenes and Biologically Active Compounds

Voronin D.P., Buchelnikov A.S., Evstigneev M.P.

Sevastopol State University
St. Petersburg State University

Abstract. Various model approaches for describing the equilibrium complexation of aromatic biologically active compounds with fullerene C60 molecules are proposed. Equilibrium constants of complexation for structurally different biologically active compounds in the aquatic environment were obtained based on these approaches. Models of continuous and discrete aggregation of C60 molecules are proposed, taking into account the polydisperse nature of fullerene solutions. The model of continuous aggregation considers the sequential growth of aggregates upon addition of C60 fullerene monomers to the already existing aggregates, with the equilibrium self-association constant of fullerene KF being the same for all stages of aggregation. The discrete model takes into account the presence of separate stable aggregates and fractal type of the higher aggregates formation from C60 fullerene aggregates. It is achieved by using the simplest two-level hierarchy of clusters distribution in the fractal series 1-4-7-13, known from the literature data. The model of continuous aggregation represents the classical approach used throughout to describe the aggregation of small molecules, while the discrete aggregation model can only be applied to fullerenes. The results obtained in this study lead to the conclusion that fullerene C60 can form stable complexes with aromatic antitumor drugs, which open the possibility of using these substrates in the future in cancer therapy. 
Key words: aromatic drugs, fullerenes, complexation.
Table of Contents Original Article
Math. Biol. Bioinf.
doi: 10.17537/2017.12.457
published in Russian

Abstract (rus.)
Abstract (eng.)
Full text (rus., pdf)


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