TY - JOUR
T1 - A Peculiar Binding Characterization of DNA (RNA) Nucleobases at MoOS-Based Janus Biosensor: Dissimilar Facets Role on Selectivity and Sensitivity
AU - Laref, Slimane
AU - Wang, Bin
AU - Inal, Sahika
AU - Al-Ghamdi, Salah
AU - Gao, Xin
AU - Gojobori, Takashi
N1 - KAUST Repository Item: Exported on 2022-06-27
Acknowledged KAUST grant number(s): FCC/1/1976-09-01
Acknowledgements: The authors were supported by King Abdullah University of Science and Technology (KAUST) through Award No. FCC/1/1976-09-01 from the Office of Sponsored Research (OSR). For computer time, this research used the HPC resources of the Supercomputing Laboratory
at KAUST.
PY - 2022/6/23
Y1 - 2022/6/23
N2 - Distinctive properties of Janus monolayer have drawn much interest in biotechnology applications. For this purpose, it has explored theoretically all sensing possibilities of nucleobases molecules (DNA/RNA) by Janus MoOS monolayer on both oxygen and sulfur terminations by means of rigorous first–principles calculation. Indeed, differences in interaction energy between nucleobases indicate that a monolayer can be used for DNA sequencing. Exothermic interaction energy range for DNA/RNA molecules with both oxygen and sulfur sides of the Janus MoOS surfaces have been found to range between (0.61–0.91 eV), and (0.63–0.88 eV), respectively, and the binding distances indicate that these molecules bind to both facets by physisorption. The exchange of weak electronic charges between the MoOS monolayer and the nucleobases molecules has been studied by means of Hirshfeld-I charge analysis. It has been observed that the introduction of DNA/RNA nucleobases molecules alters the electronic properties of both oxygen and sulfur atomic layers of the Janus MoOS complex systems as determined by plotting the 3D Kohn–Sham frontier orbitals. A good correlation has been found between the interaction energy, van der Waals energy, Hirshfeld-I, and d–band center as a function of the nucleobase’s affinity, and the interaction energy, suggesting adsorption dominated by van der Waals interactions driven by molybdenum d–orbital. Moreover, the lowering in the adsorption energy leads to an active interaction of the DNA/RNA with the surfaces, accordingly its conduct to shorter the recovery time. The selectivity of the biosensor modulation device has illustrated a significant sensitivity for the nucleobases on both the oxygen and sulfur layer sides of the MoOS monolayer. This finding reveals that apart from graphene, dichalcogenides–Janus transition metal may also be adequate for identifying DNA/RNA bases in applied biotechnology.
AB - Distinctive properties of Janus monolayer have drawn much interest in biotechnology applications. For this purpose, it has explored theoretically all sensing possibilities of nucleobases molecules (DNA/RNA) by Janus MoOS monolayer on both oxygen and sulfur terminations by means of rigorous first–principles calculation. Indeed, differences in interaction energy between nucleobases indicate that a monolayer can be used for DNA sequencing. Exothermic interaction energy range for DNA/RNA molecules with both oxygen and sulfur sides of the Janus MoOS surfaces have been found to range between (0.61–0.91 eV), and (0.63–0.88 eV), respectively, and the binding distances indicate that these molecules bind to both facets by physisorption. The exchange of weak electronic charges between the MoOS monolayer and the nucleobases molecules has been studied by means of Hirshfeld-I charge analysis. It has been observed that the introduction of DNA/RNA nucleobases molecules alters the electronic properties of both oxygen and sulfur atomic layers of the Janus MoOS complex systems as determined by plotting the 3D Kohn–Sham frontier orbitals. A good correlation has been found between the interaction energy, van der Waals energy, Hirshfeld-I, and d–band center as a function of the nucleobase’s affinity, and the interaction energy, suggesting adsorption dominated by van der Waals interactions driven by molybdenum d–orbital. Moreover, the lowering in the adsorption energy leads to an active interaction of the DNA/RNA with the surfaces, accordingly its conduct to shorter the recovery time. The selectivity of the biosensor modulation device has illustrated a significant sensitivity for the nucleobases on both the oxygen and sulfur layer sides of the MoOS monolayer. This finding reveals that apart from graphene, dichalcogenides–Janus transition metal may also be adequate for identifying DNA/RNA bases in applied biotechnology.
UR - http://hdl.handle.net/10754/679338
UR - https://www.mdpi.com/2079-6374/12/7/442
U2 - 10.3390/bios12070442
DO - 10.3390/bios12070442
M3 - Article
C2 - 35884245
SN - 2079-6374
VL - 12
SP - 442
JO - Biosensors
JF - Biosensors
IS - 7
ER -