A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer

Deoxyribonucleic acid (DNA) sequencing is a crucial issue for the cure of different kinds of diseases. Here, we computationally explored the effect of DNA nucleobases on the electronic properties and electrical conductivity of a zigzag (10,0) C 3 N nanotube (C 3 NNT) at B3LYP-gCP-D3 level of theory....

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Bibliographic Details
Published in:Journal of molecular modeling 2021-02, Vol.27 (2), p.57-57, Article 57
Main Authors: Zhao, Jie, Li, Wenli, Aslanzadeh, Saeed Amir
Format: Article
Language:English
Subjects:
Adenine
Adsorption
Carbonyl groups
Carbonyls
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Deoxyribonucleic acid
DNA
Electrical resistivity
Electronic properties
Gene sequencing
Molecular Medicine
Nanotubes
Original Paper
Theoretical and Computational Chemistry
Thymine
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Summary:Deoxyribonucleic acid (DNA) sequencing is a crucial issue for the cure of different kinds of diseases. Here, we computationally explored the effect of DNA nucleobases on the electronic properties and electrical conductivity of a zigzag (10,0) C 3 N nanotube (C 3 NNT) at B3LYP-gCP-D3 level of theory. Our calculations revealed that the binding energy of nucleobases shows the order of guanine (G) > cytosine (C) > thymine (T) > adenine (A). Based on the energy decomposition analysis (EDA), the G, C, and T strongly interact with the C 3 NNT, but the A nucleobase adsorbed mainly via electrostatic attraction and dispersion forces. We exposed that the nucleobase size and its carbonyl group determine its adsorption behavior. The DNA nucleobase adsorption meaningfully increased the electrical conductivity of C 3 NNT. The C 3 NNT sensing response toward G, C, T, or A was predicted to be 131, 66, 60, or 10. Therefore, the C 3 NNT might be applied to selectively detect the G, C, T, and A. Our findings expose the usefulness of C 3 NNT as a next-generation DNA sequencer, suggesting new leads for future progresses in sustainable designs, superior sensing architectures, and bioelectronics.
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-021-04672-w