Computational evaluation of Ni@B12N12 and Ti@B12N12 endohedral clusters as carriers for melphalan and sulforaphane anticancer drugs

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-03-26 DOI:10.1016/j.molliq.2025.127457

Eda Sönmez Gürer , Savas Kaya , Konstantin P. Katin

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Abstract

We present a density functional theory study of the reactivity of M@B₁₂N₁₂ (M = Ni, Ti) clusters in aqueous media and their interaction with melphalan and sulforaphane anticancer drugs. In contrast to previous studies, we obtained a strongly exothermic trapping of metal atoms inside the B₁₂N₁₂ cage. Analysis of the radial distribution function shows that both Ni and Ti atoms distort the cage, but this effect is stronger for titanium. Clear changes in the infrared and ultraviolet/visible spectra provide easy identification of the endohedral complex formation. The distortion of the both geometrical and electronic structures of BN cage leads to a stronger bonding of M@B₁₂N₁₂ to hydrogen, influencing the pH-sensitivity of the endohedral cluster. Nickel weakly changes the binding energy of the carrier to both considered drugs, while the effect of titanium on this energy is very significant. Endohedral doping offers a way for achieving application-appropriate activity and selectivity of the drug delivery system based on the M@B₁₂N₁₂ carrier.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.