References

najo

Nanosystems: Physics, Chemistry, Mathematics

Наносистемы: физика, химия, математика

2220-80542305-7971

Университет ИТМО

10.17586/2220-8054-2021-12-2-167-174

najo-355

Research Article

NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS

НАНОСИСТЕМЫ: ФИЗИКА, ХИМИЯ, МАТЕМАТИКА

A quantum chemical study on the magnetic nanocarrier-tirapazamine drug delivery system

Квантово-химическое исследование системы доставки лекарств магнитный наноноситель-тирапазамин

Avarand

Department of Chemistry, Mashhad Branch

Mashhad

Department of Chemistry, Mashhad Branch

Mashhad

sadaf.avarand@gmail.com

Morsali

Department of Chemistry, Mashhad Branch

Mashhad

Department of Chemistry, Mashhad Branch

Mashhad

almorsali@yahoo.com

Heravi

M. M.

Heravi

M. M.

Department of Chemistry, Mashhad Branch

Mashhad

Department of Chemistry, Mashhad Branch

Mashhad

drmh45@yahoo.com

Beyramabadi

S. А.

Beyramabadi

S. А.

Department of Chemistry, Mashhad Branch

Mashhad

Department of Chemistry, Mashhad Branch

Mashhad

abeyramabadi@gmail.com

Mashhad Branch, Islamic Azad UniversityMashhad Branch, Islamic Azad University

2021

28072025

122167175

2025

Avarand S., Morsali A., Heravi M.M., Beyramabadi S.А.

Данная работа распространяется под лицензией Creative Commons Attribution 4.0.

This work is licensed under a Creative Commons Attribution 4.0 License.

https://nanojournal.ifmo.ru/jour/article/view/355

Magnetic nanoparticles are among the most important carriers for the delivery of anticancer drugs. Four important noncovalent interactions between tirapazamine anticancer drug (TPZ) and magnetic nanoparticle Fe6(OH)18(H2O)6 (MNP) have been examined by using density functional theory (DFT). Important interactions are those where the drug approaches the magnetic nanocarrier via NH2 (MNP/TPZ1), NO (MNP/TPZ2-3) and intraring N-atom (MNP/TP4) functional groups. The negative values of binding energies and quantum molecular descriptor showed that these interactions contribute to the stability of the system. By increasing the temperature, TPZ can bond to MNP through NH2 (NH2 mechanism), NO (NO mechanisms) and intraring N-atom (N mechanism) functional groups. The activation parameters of four mechanisms were evaluated using quadratic synchronous transit method. Relative energies indicate that the product of the NH2 mechanism is more stable but is produced more slowly (thermodynamic product). In contrast, the products of the NO mechanisms are kinetic products.

Магнитные наночастицы являются одними из наиболее важных носителей для доставки противоопухолевых препаратов. Четыре важных нековалентных взаимодействия между противоопухолевым препаратом тирапазамином (TPZ) и магнитными наночастицами Fe6(OH)18(H2O)6 (MNP) были исследованы с использованием теории функционала плотности (DFT). Важными взаимодействиями являются те, в которых лекарство приближается к магнитному наноносителю через функциональные группы NH2 (MNP/TPZ1), NO (MNP/TPZ2-3) и внутрикольцевого атома азота (MNP/TP4). Отрицательные значения энергий связи и квантового молекулярного дескриптора показали, что эти взаимодействия способствуют стабильности системы. При повышении температуры TPZ может связываться с MNP через функциональные группы NH2 (механизм NH2), NO (механизм NO) и атома азота внутри кольца (механизм N). Параметры активации четырех механизмов оценивались методом квадратичного синхронного транзита. Относительные энергии показывают, что продукт механизма NH2 более стабилен, но образуется медленнее (термодинамический продукт). Напротив, продукты механизмов NO являются кинетическими продуктами.

магнитные наночастицытирапазаминDFTнековалентные взаимодействиямеханизм реакции

magnetic nanoparticlestirapazamineDFTnoncovalent interactionsreaction mechanism

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The authors declare that there are no conflicts of interest present.