金ナノ粒子表面に吸着したジアンヒドロ-D-グルシトールの計算化学的・in vitro解析：A549肺癌細胞株に対する抗癌活性評価
The adsorption of Dianhydro-D-glucitol (DIS) onto gold nanoparticle (AuNP) surfaces was characterized using surface-enhanced Raman scattering (SERS). Density functional theory (DFT) calculations provided optimized geometries, hydrogen-bonding parameters, and harmonic vibrational frequencies for both DIS and the AuNP-adsorbed complex (DISA). Natural bond orbital (NBO) analysis confirmed stereoelectronic stabilization, and frontier molecular orbital analysis revealed a narrowed HOMO-LUMO gap for DISA, indicating enhanced reactivity. Molecular electrostatic potential maps and global/local reactivity descriptors identified key reactive sites. Molecular docking against multiple cancer-associated proteins was performed to assess protein-ligand binding. Cytotoxic activity of the compounds against A549 lung cancer cells was evaluated by MTT assay and SERS, supporting the potential of SERS-based platforms for targeted drug delivery and photothermal applications.
Adsorption of DIS onto AuNPs narrows the HOMO-LUMO energy gap, enhancing molecular reactivity through stereoelectronic interactions and increasing binding affinity toward cancer-associated proteins as demonstrated by molecular docking.
This is basic research at the cellular or molecular level. For human application, inhalation is the most promising delivery route, but inhalation carries explosion risk and concentration matters (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/33783052