TY - JOUR

T1 - NMR Studies of Lys-2His peptide dendrimers complexes with C60 and C70 fullerenes

AU - Маркелов, Денис Анатольевич

AU - Шевелева, Надежда Николаевна

AU - Тарасенко, Ирина Ильинична

AU - Михайлова, Мария Евгеньевна

AU - Неелов, Игорь Михайлович

N1 - Conference code: 22

PY - 2025/7/23

Y1 - 2025/7/23

N2 - The use of dendrimers as nanocontainers for delivering poorly soluble drugs or bioactive molecules represents one of the most promising areas of their application in biomedicine. Peptide dendrimers are considered potential candidates due to their low cytotoxicity and biodegradability. In this study, we investigated complexes of peptide dendrimers containing double histidine amino acid residues (Lys‑2His) and hydrophobic fullerenes C60 and C70 in aqueous solution experimentally by NMR methods. NMR spectroscopy and relaxation data provide evidence for the encapsulation of fullerene by the dendrimer in the Lys‑2His+ C70 complex. This is due to interaction between the imidazole rings of histidine residues in the Lys 2His dendrimer and the C70 fullerene. Notably, this efect was not observed in the Lys‑2His+ C60 complex. The obtained results are in good agreement with the data from atomistic molecular dynamics simulations obtained previously. These results are expected to be applicable not only for C70 fullerenes but also to various poorly water-soluble C70 derivatives, which may exhibit cytotoxic properties and biologi cal activity. NMR spectroscopy has proven to be a powerful tool for investigat‑ ing the formation and structural characteristics of complexes involving Lys‑2His dendrimers.

AB - The use of dendrimers as nanocontainers for delivering poorly soluble drugs or bioactive molecules represents one of the most promising areas of their application in biomedicine. Peptide dendrimers are considered potential candidates due to their low cytotoxicity and biodegradability. In this study, we investigated complexes of peptide dendrimers containing double histidine amino acid residues (Lys‑2His) and hydrophobic fullerenes C60 and C70 in aqueous solution experimentally by NMR methods. NMR spectroscopy and relaxation data provide evidence for the encapsulation of fullerene by the dendrimer in the Lys‑2His+ C70 complex. This is due to interaction between the imidazole rings of histidine residues in the Lys 2His dendrimer and the C70 fullerene. Notably, this efect was not observed in the Lys‑2His+ C60 complex. The obtained results are in good agreement with the data from atomistic molecular dynamics simulations obtained previously. These results are expected to be applicable not only for C70 fullerenes but also to various poorly water-soluble C70 derivatives, which may exhibit cytotoxic properties and biologi cal activity. NMR spectroscopy has proven to be a powerful tool for investigat‑ ing the formation and structural characteristics of complexes involving Lys‑2His dendrimers.

UR - https://www.mendeley.com/catalogue/2c28af05-dad7-3940-8eca-36a6265b3b76/

U2 - 10.1007/s00723-025-01776-x

DO - 10.1007/s00723-025-01776-x

M3 - Conference article

VL - 56

SP - 955

EP - 966

JO - Applied Magnetic Resonance

JF - Applied Magnetic Resonance

SN - 0937-9347

IS - 8

Y2 - 31 March 2025 through 4 April 2025

ER -