Electronic and magnetic properties of TATA-DNA sequence driven by chemical functionalization

Electronic and magnetic properties of TATA-DNA sequence driven by chemical functionalization

© 2023 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 44(2023), 12 vom: 05. Mai, Seite 1199-1207
1. Verfasser: Salgado-Blanco, Daniel (VerfasserIn)
Weitere Verfasser: Flores-Saldaña, Diana S M, Jaimes-Miranda, Fabiola, López-Urías, Florentino
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2023
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't DFT-calculations DNA TATA epigenetic functionalization magnetism 9007-49-2
Beschreibung
Zusammenfassung:© 2023 Wiley Periodicals LLC.
The TATA box is a promoter sequence able to interact directly with the components of the basal transcription initiation machinery. We investigate the changes in the electronic and magnetic properties of a TATA-DNA sequence when functionalized with different chemical groups; using the first-principles density functional theory specifically, the TATA-DNA sequences were functionalized with methyl groups (CH3 , methylation), amino groups (NH2 , amination), imine groups (NH, imination), chloroamine groups (NCl2 , chloramination), H-adatom (hydrogenation), and Cl-adatom (chlorination). The functional groups were anchored at nitrogen atoms from adenine and oxygen atoms from thymine at sites pointed as reactive regions. We demonstrated that chemical functionalization induces significant changes in charge transfer, hydrogen bond distance, and hydrogen bond energy. The hydrogenation and imination increased the hydrogen bond energy. Results also revealed that the chemical functionalization of DNA molecules exhibit a ferromagnetic ground state, reaching magnetization up to 4.665 μB and complex magnetic ordering. We further demonstrated that the functionalization could induce tautomerism (proton migration in the base pair systems). The present study provides a theoretical basis for understanding the functionalization further into DNA molecules and visualizing possible future applications
Beschreibung:Date Completed 27.03.2023
Date Revised 31.03.2023
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.27079