COVID-19 detection via isobutyric acid biomarker: A DFT computational study on beryllium-doped C60 fullerene

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-02-19 DOI:10.1016/j.jmgm.2025.108987

Stève-Jonathan Koyambo-Konzapa , Ali Oubella , Ali Altharawi , Taibah Aldakhil

引用次数: 0

Abstract

The COVID-19 pandemic has underscored the urgent need for rapid, accurate, and non-invasive diagnostic methods. This study explores the potential of beryllium-doped C₆₀ fullerene as a sensor for detecting COVID-19 via isobutyric acid (ISO-But), a biomarker found in the breath of infected individuals. By employing Density Functional Theory (DFT), we analyze the electronic and structural properties of pristine and metal-doped C60 fullerenes (Beryllium (Be) and Calcium (Ca)), focusing on their interactions with isobutyric acid. Our findings reveal that BeC₅₉, combined with isobutyric acid, displays a colorimetric response within the visible spectrum, indicating its suitability for point-of-care diagnostics. With rapid recovery and strong interaction properties, this sensor design promises to advance non-invasive COVID-19 detection, making it accessible and feasible for real-time applications.

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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.