A DFT investigation of beryllium oxide (Be12O12) as a nanocarrier for dacarbazine anticancer drug

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Polyhedron Pub Date : 2025-06-26 DOI:10.1016/j.poly.2025.117657

Aya H.H. Mahmoud , Lamiaa A. Mohamed , Peter A. Sidhom , Jabir H. Al-Fahemi , Mahmoud A.A. Ibrahim

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Abstract

Dacarbazine (DZ) is an FDA-approved chemotherapy drug widely used for cancer treatment; nevertheless, poor solubility and bioavailability limit its effectiveness. Nanocarriers have emerged as an effective approach to the targeted anticancer drug delivery processes. Herein, the effectiveness of the beryllium oxide (Be₁₂O₁₂) nanocarrier toward adsorbing the Dacarbazine (DZ) anticancer drug was systematically investigated using density functional theory calculations. From energy outcomes, negative interaction (E_int) and adsorption (E_ads) energies were observed for the optimized DZ⋯Be₁₂O₁₂ complex within configurations A–F. In particular, configuration A had the most favorable E_int and E_ads with values of −55.53 and −34.32 kcal/mol, respectively. Notably, the studied adsorption process within the DZ⋯Be₁₂O₁₂ complex was controlled by electrostatic forces as reported by symmetry-adapted perturbation theory analysis. Besides, the noncovalent interaction index revealed attractive interactions within the studied DZ⋯Be₁₂O₁₂ complex. Frontier molecular orbitals (FMOs) theory affirmed the occurrence of the adsorption process within the studied DZ⋯Be₁₂O₁₂ complex by means of the molecular orbitals distributions. Accordingly, the calculated reactivity descriptors of Be₁₂O₁₂ changed following the DZ adsorption process. The calculated thermodynamic parameters confirmed the spontaneity and exothermicity of the studied configurations A–F. Observable alterations in the generated Raman and IR spectra provided further evidence about the favorable DZ adsorption process over Be₁₂O₁₂. Besides, negative adsorption and solvation energies of the studied configurations A–F highlighted the favorable impact of water on the studied DZ adsorption process over Be₁₂O₁₂. By the end, the off-loading of DZ from the surface of Be₁₂O₁₂ was affirmed by a relatively short recovery time of all studied configurations. Overall, the outcomes underscored the applicability of Be₁₂O₁₂ as a nanocarrier in the drug delivery process, precisely for DZ anticancer drug.

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氧化铍（Be12O12）作为抗癌药物达卡巴嗪纳米载体的DFT研究

达卡巴嗪（DZ）是fda批准的一种广泛用于癌症治疗的化疗药物；然而，较差的溶解度和生物利用度限制了其有效性。纳米载体已成为靶向抗癌药物递送过程的有效途径。本文采用密度泛函理论计算，系统地研究了氧化铍（Be12O12）纳米载体对达卡巴嗪（DZ）抗癌药物的吸附效果。从能量结果来看，优化后的DZ⋯Be12O12配合物在构型A-F中观察到负相互作用（Eint）和吸附（Eads）能。构型A的Eint和Eads值分别为- 55.53和- 34.32 kcal/mol。值得注意的是，正如对称性适应摄动理论分析所报道的那样，所研究的DZ⋯Be12O12配合物内的吸附过程是由静电力控制的。此外，非共价相互作用指数揭示了所研究的DZ⋯Be12O12络合物内的吸引相互作用。前沿分子轨道（FMOs）理论通过分子轨道分布证实了在所研究的DZ⋯Be12O12配合物内发生吸附过程。因此，计算得到的Be12O12的反应性描述符在DZ吸附过程中发生了变化。计算的热力学参数证实了所研究构型A-F的自发性和放热性。生成的拉曼光谱和红外光谱的变化进一步证明了DZ在Be12O12上的有利吸附过程。此外，所研究的构型A-F的负吸附能和溶剂化能突出了水对所研究的Be12O12吸附DZ过程的有利影响。最后，所有研究构型的恢复时间都相对较短，证实了DZ从Be12O12表面的卸载。总的来说，这些结果强调了Be12O12作为纳米载体在药物递送过程中的适用性，特别是用于DZ抗癌药物。

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来源期刊

Polyhedron 化学-晶体学

CiteScore

4.90

自引率

7.70%

发文量

515

审稿时长

2 months

期刊介绍： Polyhedron publishes original, fundamental, experimental and theoretical work of the highest quality in all the major areas of inorganic chemistry. This includes synthetic chemistry, coordination chemistry, organometallic chemistry, bioinorganic chemistry, and solid-state and materials chemistry. Papers should be significant pieces of work, and all new compounds must be appropriately characterized. The inclusion of single-crystal X-ray structural data is strongly encouraged, but papers reporting only the X-ray structure determination of a single compound will usually not be considered. Papers on solid-state or materials chemistry will be expected to have a significant molecular chemistry component (such as the synthesis and characterization of the molecular precursors and/or a systematic study of the use of different precursors or reaction conditions) or demonstrate a cutting-edge application (for example inorganic materials for energy applications). Papers dealing only with stability constants are not considered.