The ability of ZnO and MgO nanocages for adsorption and sensing performance of anticancer drug detection

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-03-04 DOI:10.1016/j.jmgm.2025.109003

Mohamed J. Saadh , Ali B.M. Ali , Z. Hanoon , Vicky Jain , Piyus Kumar Pathak , Anjan Kumar , Abdulrahman A. Almehizia , Devendra Pratap Rao

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引用次数: 0

Abstract

In recent years, researchers have carried out numerous research studies on the application of nanomaterials as tools for detecting various types of drugs within the field of pharmaceuticals, particularly for treating various cancer types such as Nitrosourea (NURS). Based on DFT calculations, the present study aims at examining the capability of the ZnO nanocage (ZnONC) and the MgO nanocage (MgONC) in detecting NURS. Different parameters such as the sensor mechanism, non-covalent interactions (NCIs), natural bond orbitals (NBOs), frontier molecular orbitals (FMOs) and adhesion energies were analyzed. The adhesion of NURS onto ZnO was accompanied by an energy of −45.01 kcal/mol. However, the adhesion energy of the complexes of MgONC was less. The bandgap of the complexes of ZnO and MgO decreased from 5.98 eV to 6.76 eV respectively for the pristine nanocage, which showed that these nanocages could be used for detecting NURS. Based on the analysis of FMOs, the complex of 6m-ZnONC@Nur had the lowest bandgap of 2.81 eV. Moreover, the recovery time of NURS from the MgONC was substantially shorter than its recovery time from the ZnONC. According to the topological analyses, the interactions between the ZnONC and MgONC were non-covalent. Following the adhesion process, there was an increase in the electrical conductance values. The complex of ZnO had the highest electrical conductance value. The analysis of the sensor mechanism revealed that the complexes of the ZnONC had the highest sensitivity since the bandgaps were narrow. Hence, the ZnONC can be used for detecting NURS and delivering NURS for treating cancers.

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.