A DFT study of pure and M-encapsulated (M=Na and K) B40 fullerenes as potential sensors for the flutamide drug

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-05-20 DOI:10.1016/j.jmgm.2025.109084

Zahra Bagherzadeh , Sharieh Hosseini , Mehdi Esrafili dizaji

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Abstract

Recent research has illustrated that B40 fullerene can function as a sensor for detecting biological molecules, including drugs. This study examined the electron sensitivity of pure and metal-encapsulated (M = Na and K) B40 fullerenes about the anticancer drug flutamide (FLUT) by density functional theory (DFT). The findings revealed that the adsorption energy of FLUT on M@B40 fullerenes is −3.2 KCal/mol, slightly stronger than on the bare B40 fullerene in the gas phase. The dipole moment of the complexes increased significantly in both the gas and water phases. Thermodynamic parameters for the adsorption of FLUT indicated physical adsorption, which is exothermic and spontaneous at room temperature in both gas and water media. The energy gap of fullerenes after the adsorption of FLUT on B40 and Na@B40 decreased by 9 % and 3 %, respectively, resulting in increased electric conductivity and the generation of an electrical signal. Consequently, B40 and Na@B40 have the potential for sensing the FLUT anticancer drug.

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纯和M包封（M=Na和K） B40富勒烯作为氟他胺类药物潜在传感器的DFT研究

最近的研究表明，B40富勒烯可以作为一种传感器来检测包括药物在内的生物分子。采用密度泛函理论（DFT）研究了纯B40富勒烯和金属包封（M = Na和K） B40富勒烯对抗癌药物氟他胺（FLUT）的电子敏感性。结果表明，FLUT对M@B40富勒烯的吸附能为−3.2 KCal/mol，略高于对B40裸富勒烯的吸附能。在气相和水相中，配合物的偶极矩都显著增加。FLUT吸附的热力学参数表明，在室温下，FLUT在气体和水介质中都是自发的、放热的物理吸附。在B40和Na@B40上吸附FLUT后，富勒烯的能隙分别下降了9%和3%，导致电导率提高，并产生电信号。因此，B40和Na@B40具有检测FLUT抗癌药物的潜力。

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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.