eprintid: 13978
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/39/78
datestamp: 2023-11-10 03:28:32
lastmod: 2023-11-10 03:28:32
status_changed: 2023-11-10 01:52:26
type: article
metadata_visibility: show
creators_name: Jumbri, K.
creators_name: Kassim, M.A.
creators_name: Yunus, N.M.
creators_name: Abdul Rahman, M.B.
creators_name: Ahmad, H.
creators_name: Wahab, R.A.
title: Fluorescence and molecular simulation studies on the interaction between imidazolium-based ionic liquids and calf thymus DNA
ispublished: pub
note: cited By 9
abstract: This work presents a molecular level investigation on the nature and mode of binding between imidazolium-based ionic liquids (ILs) (CnbimBr where n = 2, 4, 6) with calf thymus DNA. This investigation offers valuable insight into the mechanisms of interactions that can affect the structural features ofDNAand possibly cause the alteration or inhibition ofDNAfunction. To expedite analysis, the study resorted to using molecular docking and COnductor like Screening MOdel for Real Solvents (COSMO-RS) in conjunction with fluorescence spectroscopic data for confirmation and validation of computational results. Both the fluorescence and docking studies consistently revealed a weak interaction between the two molecules, which corresponded to the binding energy of a stable docking conformation in the range of -5.19 to -7.75 kcal mol-1. As predicted, the rod-like structure of imidazolium-based ILs prefers to bind to the double-helix DNA through a minor groove. Interestingly, the occurrence of T-shape �-� stacking was observed between the amine group in adenine that faces the aromatic ring of imidazole. In addition, data of COSMO-RS for the interaction of individual nucleic acid bases to imidazolium-based ILs affirmed that ILs showed a propensity to bind to different bases, the highest being guanine followed by cytosine, thymine, uracil, and adenine. © 2019 by the authors.
date: 2020
publisher: MDPI AG
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85079040887&doi=10.3390%2fpr8010013&partnerID=40&md5=db4128fc737fdd73366423c21e320bd2
id_number: 10.3390/pr8010013
full_text_status: none
publication: Processes
volume: 8
number: 1
refereed: TRUE
issn: 22279717
citation:   Jumbri, K. and Kassim, M.A. and Yunus, N.M. and Abdul Rahman, M.B. and Ahmad, H. and Wahab, R.A.  (2020) Fluorescence and molecular simulation studies on the interaction between imidazolium-based ionic liquids and calf thymus DNA.  Processes, 8 (1).   ISSN 22279717