STUDY OF SELF-ASSEMBLY OF CYCLODEXTRIN CONJUGATES WITH PHOSPHOLIPID BY MOLECULAR DYNAMICS METHOD
https://doi.org/10.56304/S2079562924050087
EDN: AHPUOU
Abstract
Targeted delivery of hydrophobic drugs is an urgent problem in pharmaceuticals. These drugs are poorly soluble in water, which makes it difficult to transport them in the body and requires an increase in dosage, which can lead to side effects. Cyclodextrins can help solve this problem due to their unique hydrophobic cavity, into which the drug can be embedded, and the hydrophilic outer surface, which ensures the solubility of such a complex in water. Lipid derivatives of cyclodextrins in an aqueous medium, due to the hydrophobic interactions of lipid fragments, form micelle-like nanoparticles that are also soluble in water and capable of embedding hydrophobic molecules. Thus, the use of lipid derivatives of cyclodextrins in the creation of nanoparticles can improve the bioavailability and pharmacokinetic properties of drugs. This article simulates the self-assembly of phospholipid conjugates with α-, β- and γ-cyclodextrins into nanoparticles using the method of molecular dynamics produced using the GROMACS package. As a result of calculations, models of micelles-nanoparticles in coarse-grained representation were obtained, the conformation of molecules in their composition was established and the size of micelles was determined.
About the Authors
V. A. Dimitreva
Shemyakin–Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences;
National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
Russian Federation
Russian Federation
I. S. Vaskan
Shemyakin–Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences
Russian Federation
Russian Federation
V. A. Oleinikov
Shemyakin–Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences;
National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
Russian Federation
Russian Federation
A. V. Zalygin
Shemyakin–Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences;
National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
Russian Federation
Russian Federation
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Review
For citations:
Dimitreva V.A., Vaskan I.S., Oleinikov V.A., Zalygin A.V. STUDY OF SELF-ASSEMBLY OF CYCLODEXTRIN CONJUGATES WITH PHOSPHOLIPID BY MOLECULAR DYNAMICS METHOD. Nuclear Physics and Engineering. 2025;16(2):249-253. (In Russ.) https://doi.org/10.56304/S2079562924050087. EDN: AHPUOU
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