用于药物递送应用的ZnO纳米团簇的尺寸依赖性吸附性能。

Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications.

作者信息

Kurban Mustafa, Muz İskender

机构信息

40100 Kırşehir, Turkey Department of Electrical and Electronics Engineering, Kırşehir Ahi Evran University.

50300 Nevşehir, Turkey Department of Mathematics and Science Education, Nevşehir Hacı Bektaş Veli University.

出版信息

Struct Chem. 2023;34(3):1061-1071. doi: 10.1007/s11224-022-02063-2. Epub 2022 Sep 30.

DOI:10.1007/s11224-022-02063-2

PMID:36196262

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9523195/

Abstract

UNLABELLED

We have investigated the size-dependent adsorption performance of ZnO nanoclusters (NCs) as drug delivery carriers for the first time. Our results show that the adsorption energy of the favipiravir drug on the ZnO NCs is predicted in the range of - 26.69 and - 34.27 kcal/mol. The adsorption energy (- 34.27 kcal/mol) between (ZnO) NC and the favipiravir is energetically desirable and more favorable than the other interactions. The size of ZnO NCs and the position of the favipiravir on the ZnO NCs cause a decrease in the energy gap, which makes the charge-transfer process easier. The bonds between O-Zn, N-Zn, and F-Zn atoms exhibit dual covalent and ionic natures. The non-covalent interaction analysis shows that the strongest H-bonds are observed near NH within the favipiravir molecule. Finally, the acquired results show that the interaction of ZnO NCs with the favipiravir anticancer drug can have the potential as drug delivery carriers.

SUPPLEMENTARY INFORMATION

The online version contains supplementary material available at 10.1007/s11224-022-02063-2.

摘要

未标注

我们首次研究了氧化锌纳米团簇（NCs）作为药物递送载体的尺寸依赖性吸附性能。我们的结果表明，法匹拉韦药物在氧化锌纳米团簇上的吸附能预计在-26.69至-34.27千卡/摩尔范围内。（氧化锌）纳米团簇与法匹拉韦之间的吸附能（-34.27千卡/摩尔）在能量上是理想的，并且比其他相互作用更有利。氧化锌纳米团簇的尺寸以及法匹拉韦在氧化锌纳米团簇上的位置导致能隙减小，这使得电荷转移过程更容易。O-Zn、N-Zn和F-Zn原子之间的键具有共价和离子双重性质。非共价相互作用分析表明，在法匹拉韦分子内的NH附近观察到最强的氢键。最后，获得的结果表明，氧化锌纳米团簇与法匹拉韦抗癌药物的相互作用具有作为药物递送载体的潜力。