Modeling of intermolecular interaction of graphene oxide with DNA biomolecules and drugs

Naumov A.A., Plastun I.L., Zakharov A.A., Bokarev A.N.

Saratov State Technical University named after Y.A. Gagarin, Russia, 410054, Saratov, 77 Politekhnicheskaya St.,

In recent years, studies related to carbon nanoparticles are gaining popularity in modern chemistry. Carbon nanoparticles are used in fields such as biomedicine and pharmacology. This paper discusses the use of carbon nanoparticles as a means of delivery and retention of drugs and diagnostic products. In this connection, the analysis of the biological compatibility of oxidized graphene with DNA biomolecules and the possibility of the formation of stable molecular complexes with drugs is carried out. Doxorubicin was used as a drug.

The analysis of intermolecular interaction was carried out on the basis of the structures and IR spectra of molecules and their complexes by the methods of the density functional theory (DFT) with the B3LYP functional and the basis set 6-31G (d).

As a result of molecular modeling, it was found that oxidized graphene forms molecular complexes with DNA biomolecules and with the drug doxorubicin. The analysis of IR spectra showed that hydrogen bonds formed in most molecular complexes are characterized as medium strength bonds, this is due to the fact that the frequency shift is in the range from 146 cm-1 to 217 cm-1, and the binding energy is not exceeds 5 kcal / mol.

As a result of calculations, it was found that significant supramolecular interactions can occur between oxidized graphene, DNA biomolecules, and doxorubicin, which are characterized by the presence of a large number of weak and medium hydrogen bonds, ensuring high stability of supramolecular ensembles.

The results obtained prove that oxidized graphene has a fairly high degree of biocompatibility with DNA biomolecules and drugs.

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