Young Researchers and Elite Club, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
Department of Organic Chemistry, Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran.
J Mol Graph Model. 2018 Jan;79:223-229. doi: 10.1016/j.jmgm.2017.12.007. Epub 2017 Dec 11.
We explored the reactivity, and electronic sensitivity of the synthesized BN nanocluster to cisplatin (CP) anticancer drug by means of density functional theory calculations. It is predicted that the drug prefers to be adsorbed simultaneously from its hydrogen and halogen atoms on a BN bond of the BN nanocluster with adsorption energy about -14.9kcal/mol. The electronic properties of BN nanocluster are predicted to be sensitive to the CP drug and it benefits from a short recovery time about 81ms at room temperature. After the adsorption of the CP drug, the conduction level of BN nanocluster meaningfully stabilizes and the valence level shifts to higher energies. As a result, the HOMO-LUMO energy gap significantly decreases. So, the BN nanocluster converts to a semiconductor with higher electrical conductivity after the adsorption process. The increase of electrical conductivity can produce an electrical signal which helps to detect the CP drug. Also, UV-vis calculations indicate that after the adsorption of the CP drug a strong peak appears in the visible region which helps to detect the drug.
我们通过密度泛函理论计算，研究了所合成 BN 纳米团簇对顺铂（CP）抗癌药物的反应性和电子敏感性。预测该药物优先从 BN 纳米团簇 BN 键上的氢和卤原子同时吸附，吸附能约为-14.9kcal/mol。预测 BN 纳米团簇的电子性质对 CP 药物敏感，并且在室温下具有约 81ms 的短恢复时间。在 CP 药物吸附后，BN 纳米团簇的导带能级显著稳定，价带能级移向更高的能量。因此，HOMO-LUMO 能隙显著减小。因此，BN 纳米团簇在吸附过程后转变为具有更高电导率的半导体。电导率的增加会产生电信号，有助于检测 CP 药物。此外，UV-vis 计算表明，CP 药物吸附后，可见光区出现强峰，有助于检测药物。
