Opi Mehedi Hasan, Ahmed Tanvir, Swarna Mithila Roy, Piya Afiya Akter, Shamim Siraj Ud Daula
Department of Physics, Mawlana Bhashani Science and Technology University Tangail Bangladesh
Nanoscale Adv. 2024 Aug 13;6(20):5042-54. doi: 10.1039/d4na00428k.
Globally, cancer is the most common cause of mortality among all deadly diseases. As a result, a nanotechnology-based drug delivery system is used to improve the efficacy of cancer treatment, which provides an improved therapeutic index and delivers multiple drugs directly to the tumor site. In the present work, DFT calculations were employed to investigate the surface adsorption of a hydroxyurea (HU) anticancer drug on pristine graphene (GP), boron nitride (BN), and doped GP by replacing some of its carbon atoms with boron (B) and nitrogen (N) atoms to form CBN, CBN, and CBN nanosheets. In gas media, HU is adsorbed on these CBN, CBN, CBN, and BN nanosheets with adsorption energies of -0.70, -3.03, -2.47, and -1.96 eV, respectively. Alternatively, in water solvent media, the adsorption energies of CBN, CBN, CBN, and BN are -0.82, -0.29, -0.15, and -0.26 eV, respectively. The energy gaps of the nanosheets were found to be 0.288, 0.174, 0.14, and 4.562 eV before adsorption, respectively. After the adsorption of HU on the proposed nanosheets, the energy gap was reduced to 0.15 eV for CBN. According to the DOS spectra, noticeable peaks appeared in the Fermi level after the adsorption of HU on the nanosheets, which indicates the reduction of the energy gap. Quantum molecular analysis predicted that the chemical potential, electrophilicity index, and nucleophilicity index of CBN increased, whereas global hardness decreased, indicating high reactivity. Therefore, it can be concluded that among the proposed nanosheets, CBN would be an appropriate carrier for the HU drug.
在全球范围内，癌症是所有致命疾病中最常见的死亡原因。因此，基于纳米技术的药物递送系统被用于提高癌症治疗的疗效，该系统可提供更高的治疗指数并将多种药物直接递送至肿瘤部位。在本研究中，采用密度泛函理论（DFT）计算来研究羟基脲（HU）抗癌药物在原始石墨烯（GP）、氮化硼（BN）以及通过用硼（B）和氮（N）原子取代部分碳原子形成CBN、CBN和CBN纳米片的掺杂石墨烯上的表面吸附情况。在气体介质中，HU分别以-0.70、-3.03、-2.47和-1.96 eV的吸附能吸附在这些CBN、CBN、CBN和BN纳米片上。另外，在水溶剂介质中，CBN、CBN、CBN和BN的吸附能分别为-0.82、-0.29、-0.15和-0.26 eV。发现这些纳米片在吸附前的能隙分别为0.288、0.174、0.14和4.562 eV。HU吸附在所提出的纳米片上后，CBN的能隙降至0.15 eV。根据态密度（DOS）光谱，HU吸附在纳米片上后，费米能级出现明显峰值，这表明能隙减小。量子分子分析预测CBN的化学势、亲电性指数和亲核性指数增加，而全局硬度降低，表明其具有高反应活性。因此，可以得出结论，在所提出的纳米片中，CBN将是HU药物的合适载体。
