Scholarlink

<p>Phosphorene has emerged as a promising drug carrier for anticancer applications. In this study, density functional theory (DFT) and MD were employed to investigate the adsorption of curcumin on pristine phosphorene, stone wales (SW) defected phosphorene, and B, N, and Si-doped phosphorene (both pristine and SW defective). The oxygen atom of curcumin preferentially interacts with the phosphorene carriers, exhibiting the highest BSSE-corrected adsorption energies observed for PhswB@C (− 0.240&#xa0;eV) and PhB@C (− 0.223&#xa0;eV). Doping and curcumin adsorption reduce the energy gap (Eg), with PhswB@Cand PhB@C exhibiting <i>E</i><sub>g</sub> values of 1.096 and 1.922&#xa0;eV, respectively. Natural bond orbital (NBO) analysis indicates charge transfer from curcumin to the carrier, while electron localization function (ELF) analysis reveals subtle variations in electron density, particularly for PhB and PhswB. Density of states (DOS) analysis highlights significant electronic modifications upon complex formation. The QTAIM analysis confirms strong non-covalent interactions and high G(r)/V(r) ratios for PhB@C. Time-dependent DFT (TD-DFT) calculations reveal red and blue shifts in λmax within the visible and shortwave infrared (SWIR) regions. PhB and PhswB complexes exhibit high dipole moments, enhanced chemical reactivity, and greater softness. The molecular dynamical behavior of the PhB@C and PhswB@C complexes exhibits greater stability, high drug loading capacity, and controlled drug release. Thus, PhB and PhswB carriers are identified as most promising candidates for curcumin delivery in cancer therapy.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Atomistic design of smart phosphorene nanocarriers for curcumin delivery: a DFT–MD study of doping and defect modulation

  • 期刊论文

  • 发表日期：

    2025年6月26日

查看全文
  • M. Nandhini,
  • Gopinath Samykannu,
  • S. Vijayakumar

摘要

Phosphorene has emerged as a promising drug carrier for anticancer applications. In this study, density functional theory (DFT) and MD were employed to investigate the adsorption of curcumin on pristine phosphorene, stone wales (SW) defected phosphorene, and B, N, and Si-doped phosphorene (both pristine and SW defective). The oxygen atom of curcumin preferentially interacts with the phosphorene carriers, exhibiting the highest BSSE-corrected adsorption energies observed for PhswB@C (− 0.240 eV) and PhB@C (− 0.223 eV). Doping and curcumin adsorption reduce the energy gap (Eg), with PhswB@Cand PhB@C exhibiting Eg values of 1.096 and 1.922 eV, respectively. Natural bond orbital (NBO) analysis indicates charge transfer from curcumin to the carrier, while electron localization function (ELF) analysis reveals subtle variations in electron density, particularly for PhB and PhswB. Density of states (DOS) analysis highlights significant electronic modifications upon complex formation. The QTAIM analysis confirms strong non-covalent interactions and high G(r)/V(r) ratios for PhB@C. Time-dependent DFT (TD-DFT) calculations reveal red and blue shifts in λmax within the visible and shortwave infrared (SWIR) regions. PhB and PhswB complexes exhibit high dipole moments, enhanced chemical reactivity, and greater softness. The molecular dynamical behavior of the PhB@C and PhswB@C complexes exhibits greater stability, high drug loading capacity, and controlled drug release. Thus, PhB and PhswB carriers are identified as most promising candidates for curcumin delivery in cancer therapy.