Adsorption behavior of temozolomide, carmustine, procarbazine, and lomustine anticancer drugs on zinc oxide nanocage: A DFT study

IF 2.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Polyhedron Pub Date : 2024-09-20 DOI:10.1016/j.poly.2024.117232

H.R. Abd El-Mageed , Mahmoud K. Abdel-Latif , Nayra A.M. Moussa , Abdallah I.M. Rabee , Mohamed A. El-Tayeb , Mahmoud A.A. Ibrahim , Abdallah J. Abu Namous , H.M. Abd El-Salam

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Abstract

The adsorption behavior of zinc oxide (Zn₁₂O₁₂) nanocage toward delivering the temozolomide (TMZ), carmustine (CM), procarbazine (PR), and lomustine (LO) anticancer drugs was herein investigated utilizing the density functional theory (DFT) method. The emerging outcomes unveiled the potential efficiency of the Zn₁₂O₁₂ nanocage toward adsorbing the TMZ, CM, PR, and LO drugs and showed prominent negative values of binding energies (ΔE_bind) up to −14.69 kcal.mol⁻¹. Among the studied complexes, the Zn₁₂O₁₂-TMZ complex showed the most preferential ΔE_bind values in the gas and water phases compared to other studied complexes with values up to −14.69 and −12.88 kcal.mol⁻¹, respectively. The quantum theory of atoms in molecules announced the occurrence of the adsorption process between the Zn₁₂O₁₂ nanocage and anticancer drugs via polar covalent interactions and electrostatic interactions. Based on frontier molecular orbital theory affirmations, the electronic parameters of Zn₁₂O₁₂ nanocage changed preferentially upon adsorption of the studied drug within the most stable configurations. Moreover, the Zn₁₂O₁₂-drug complexes exhibited short recovery times for drug desorption from the nanocage. The results clearly confirmed that the Zn₁₂O₁₂ nanocage is an ideal candidate for the highly efficient development of anticancer TMZ, CM, PR, and LO drug carriers.

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替莫唑胺、卡莫司汀、丙卡巴嗪和洛莫司汀等抗癌药物在氧化锌纳米笼上的吸附行为：DFT 研究

本文利用密度泛函理论（DFT）方法研究了氧化锌（Zn12O12）纳米囊对替莫唑胺（TMZ）、卡莫司汀（CM）、丙卡巴嗪（PR）和洛莫司汀（LO）等抗癌药物的吸附行为。研究结果揭示了 Zn12O12 纳米笼吸附 TMZ、CM、PR 和 LO 药物的潜在效率，并显示出高达 -14.69 kcal.mol-1 的显著负结合能 (ΔEbind)。在所研究的复合物中，Zn12O12-TMZ 复合物在气相和水相的结合能（ΔEbind）值比其他复合物最高，分别为 -14.69 和 -12.88 kcal.mol-1。分子中原子的量子理论证明了 Zn12O12 纳米笼与抗癌药物之间通过极性共价作用和静电作用发生吸附过程。根据前沿分子轨道理论，Zn12O12 纳米笼在吸附所研究药物后，其电子参数会在最稳定的构型内发生优先变化。此外，Zn12O12-药物复合物从纳米笼中解吸药物的恢复时间很短。研究结果清楚地证实，Zn12O12 纳米笼是高效开发抗癌 TMZ、CM、PR 和 LO 药物载体的理想候选材料。

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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.