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Description:

The adsorption of 5-Fluorouracil (5FU) on Watson-Crick (WC) base pairs and Hoogsteen (HT) base pairs have been studied using the dispersion corrected density functional theory. The adsorption, binding energy, and thermochemistry for the drug 5FU on the WC and HT base pairs were determined. The most stable geometries were near planar geometry and 5FU has a higher preference for WC than HT base pairs. The adsorption energies of 5FU on nucleobase pairs are consistently higher than pristine nucleobase pairs which indicates that nucleobase pair cleavage is less likely during the adsorption of the 5FU drug. The enthalpy change for the 5FU-DNA base pairs formation is higher than the 5FU-nucleobases formation and is enthalpy driven. The Egap of AT base pairs are higher which suggests that their chemical reactivity towards further reaction would be less compared to GC base pairs. The electrophilicity-based charge transfer indicates that an electron transfer occurs from the 5FU drug to the base pair.

Rights:

• Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
  

Keyword: density functional theory, Watson−Crick/Hoogsteen Base Pairs, 5-fluorouracil

Date published: 2024-06-11

Publisher: American Chemical Society (ACS)

Journal:

• ACS Omega (ISSN: 24701343) vol. 9 issue. 23 p. 24831-24844

Funding:

• AD3090

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1021/acsomega.4c01545

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Updated at: 2024-06-25 12:30:13 +0900

Published on MDR: 2024-06-25 12:30:13 +0900