# Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis

https://mdr.nims.go.jp/datasets/06410444-5d28-486c-9604-6525226e57ad

## File

- [ACSOmega9(2024)24831.pdf](https://mdr.nims.go.jp/filesets/cc9aa8bb-801f-445d-9437-481feb6fb6ee/download) ([Detail](https://mdr.nims.go.jp/filesets/cc9aa8bb-801f-445d-9437-481feb6fb6ee.md))

## Id

06410444-5d28-486c-9604-6525226e57ad

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-06-24T10:21:14.796789Z

## Updated at

2024-06-25T03:30:13.325038Z

## Published at

2024-06-25T03:30:13.755708Z

## Doi



## First published url

https://doi.org/10.1021/acsomega.4c01545

## Date published

2024-06-11

## Recorded date published

2024-6-11

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and
    Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis'
  title_type: original
  lang: en

## Description

- 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. \r\n"
  description_type: abstract
  lang: und

## Creator

- name: Natarajan Sathiyamoorthy Venkataramanan
  role: author
- name: Ambigapathy Suvitha
  role: author
- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: American Chemical Society (ACS)

## Managing organization



## Keyword

- subject: density functional theory
  schema: not_defined
- subject: Watson−Crick/Hoogsteen Base Pairs
  schema: not_defined
- subject: 5-fluorouracil
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: ACS Omega
  issn: '24701343'
  volume: '9'
  issue: '23'
  start_page: 24831
  end_page: 24844

## Conference



## Related item



## Funding

- identifier: AD3090

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: cc9aa8bb-801f-445d-9437-481feb6fb6ee
  filename: ACSOmega9(2024)24831.pdf
  content_type: application/pdf
  size: 8297613
  md5: 7b4addb6910273e8ce34396fc4ea59e1

## Thumbnail

fileset_id: cc9aa8bb-801f-445d-9437-481feb6fb6ee
filename: ACSOmega9(2024)24831.pdf