TY - JOUR
T1 - COVID-19 detection via isobutyric acid biomarker
T2 - A DFT computational study on beryllium-doped C60 fullerene
AU - Koyambo-Konzapa, Stève Jonathan
AU - Oubella, Ali
AU - Altharawi, Ali
AU - Aldakhil, Taibah
N1 - Publisher Copyright:
© 2025 Elsevier Inc.
PY - 2025/6
Y1 - 2025/6
N2 - 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.
AB - 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.
KW - C fullerene
KW - COVID-19
KW - Colorimetric sensor
KW - Density functional theory (DFT)
KW - Isobutyric acid
UR - http://www.scopus.com/inward/record.url?scp=85218349233&partnerID=8YFLogxK
U2 - 10.1016/j.jmgm.2025.108987
DO - 10.1016/j.jmgm.2025.108987
M3 - Article
C2 - 39985930
AN - SCOPUS:85218349233
SN - 1093-3263
VL - 137
JO - Journal of Molecular Graphics and Modelling
JF - Journal of Molecular Graphics and Modelling
M1 - 108987
ER -
