{"title":"A novel three-dimensional strategy to elucidate the interactions of two fluoroquinolones with DNA using two-dimensional fluorescence maps","authors":"Erdal Dinç , Asiye Üçer","doi":"10.1016/j.chemolab.2025.105437","DOIUrl":null,"url":null,"abstract":"<div><div>A novel three-dimensional strategy was introduced to elucidate the interactions of two fluoroquinolones, ciprofloxacin (CIP) and norfloxacin (NOR), with DNA using two-dimensional fluorescence maps (fluorescence excitation and emission measurements). This chemometric strategy is based on decomposing fluorescence excitation-emission matrices to extract detailed excitation, emission, and concentration profiles. By recording the fluorescence spectra after the reactions of CIP and NOR with calf thymus DNA and applying parallel factor analysis (PARAFAC) to the resulting data array, the quantitative estimations of the excitation and emission curves and the relative concentrations of the drugs and their DNA complexes were achieved. This investigation revealed the intricate interactions between CIP and DNA and NOR and DNA, characterized by Stern-Volmer constants (K<sub>sv</sub>) and quenching rate constants (K<sub>q</sub>). These constants related to the drug-DNA reaction equilibrium were derived from the correlation between actual DNA concentrations and the estimated relative amounts of CIP and NOR. The binding constants obtained through our innovative three-dimensional strategy were rigorously compared with those determined by classic spectrophotometric and spectrofluorometric methods, highlighting the efficacy and accuracy of our proposed approach.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"263 ","pages":"Article 105437"},"PeriodicalIF":3.7000,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743925001224","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
A novel three-dimensional strategy was introduced to elucidate the interactions of two fluoroquinolones, ciprofloxacin (CIP) and norfloxacin (NOR), with DNA using two-dimensional fluorescence maps (fluorescence excitation and emission measurements). This chemometric strategy is based on decomposing fluorescence excitation-emission matrices to extract detailed excitation, emission, and concentration profiles. By recording the fluorescence spectra after the reactions of CIP and NOR with calf thymus DNA and applying parallel factor analysis (PARAFAC) to the resulting data array, the quantitative estimations of the excitation and emission curves and the relative concentrations of the drugs and their DNA complexes were achieved. This investigation revealed the intricate interactions between CIP and DNA and NOR and DNA, characterized by Stern-Volmer constants (Ksv) and quenching rate constants (Kq). These constants related to the drug-DNA reaction equilibrium were derived from the correlation between actual DNA concentrations and the estimated relative amounts of CIP and NOR. The binding constants obtained through our innovative three-dimensional strategy were rigorously compared with those determined by classic spectrophotometric and spectrofluorometric methods, highlighting the efficacy and accuracy of our proposed approach.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.