Diamond-like nanoparticles influence on flavonoids transport: molecular modelling

Пластун, И. Л.; Agandeeva, K. E.; Bokarev, A. N.; Zenkin, Nikita S.

doi:10.1117/12.2267905

Cited by 2 publications

(2 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such studies are: investigation of amikacin-immobilized ND antibacterial activity [8], enhance of drug retention in cancer cells due to ND-mitoxantrone molecular complexes [13], flavonoids transport due to diamond-like nanoparticles [14], enhance therapeutic efficacy of doxorubicin due to ND [9,15] and many other studies (see, for example, reviews [4] and [6]). …”

Section: Methodsmentioning

confidence: 99%

“…Orbital of the valence shell is described, respectively, three and one Gaussian functions. For numerical modeling of intermolecular interaction in molecular compound we used the Gaussian 09 program complex [20], which is traditionally applied for investigations in various areas of computational physics and chemistry and approved by the authors in [14] and other investigations.…”

Section: Molecular Modelingmentioning

confidence: 99%

See 1 more Smart Citation

Possibility of drug delivery due to hydrogen bonds formation in nanodiamonds and doxorubicin: molecular modeling

Bokarev¹,

Пластун²

2018

Nanosystems: Phys. Chem. Math.

View full text Add to dashboard Cite

The possibility of drug delivery and retention in cells due to hydrogen bond formation between enriched nanodiamonds and highly toxic drugs (for example doxorubicin), is investigated by numerical simulation. Using molecular modeling by the density functional theory method with the B3LYP functional and the 6-31G(d) basic set, we analyze hydrogen bond formation and their influence on IR-spectra and structure of molecular complex which is formed due to interaction between doxorubicin and nanodiamonds enriched by carboxylic groups. Numerical modeling of carboxylated nanodiamonds and doxorubicin interaction is based on nanodiamond representation by a diamond-like nanoparticle with simpler structure. Enriched adamantane (1,3,5,7-adamantanetetracarboxylic acid) is used as an example of carboxylated diamond-like nanoparticle. Combined IR spectrum as imposing of IR spectra for doxorubicin and 1,3,5,7-adamantanetetracarboxylic acid various interaction positions is obtained. The combined IR spectrum demonstrates good agreement with experimental data. The obtained results demonstrate that there can be strong hydrogen bonds between doxorubicin and nanodiamond as one of basic mechanism for drug delivery and retention in cells.

show abstract