In Silico, Electrochemical, and Spectroscopic Approaches on the Interaction of Nabumetone with Double-Stranded DNA

Khan R., Kanbes Dindar C., Karayel A., USLU B.

Journal of the Electrochemical Society, vol.172, no.9, 2025 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 172 Issue: 9
  • Publication Date: 2025
  • Doi Number: 10.1149/1945-7111/adfeeb
  • Journal Name: Journal of the Electrochemical Society
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Analytical Abstracts, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Compendex, Computer & Applied Sciences, INSPEC
  • Keywords: biosensor, DNA interaction, hydrophobic interactions, molecular docking, nabumetone, voltammetry
  • Ankara University Affiliated: Yes

Abstract

Nabumetone (NABU), a prodrug, has an anti-cyclooxygenase effect only after hepatic absorption and activation. It possesses analgesic, antipyretic, and anti-inflammatory effects like other NSAIDs. It is crucial to develop precise, affordable, and fast methods to detect calf thymus double-stranded deoxyribonucleic acid (ct-dsDNA) and understand its structural alterations due to active pharmaceutical substances. To quantify NABU and understand its interaction with ct-dsDNA, this study created an electrochemical biosensor. NABU’s interaction with ct-dsDNA was also revealed utilizing differential pulse voltammetry and fluorescence spectroscopy. NABU substantially interacts with ct-dsDNA, as revealed by the decreased oxidation signals of dGuo and dAde in the electrochemical experiment. NABU and ct-dsDNA binding constants (Kb) were measured at three temperatures (293, 303, and 308 K) using spectrofluorometric methods: 4.98 × 103 , 4.27 × 104 , and 1.12 × 105 . Quantitative analysis of thermodynamic parameters (ΔS = +36.58 cal mol−1 K−1 and ΔH = +9.46 kcal mol−1 ) for the NABU-ct-dsDNA complex revealed the significance of hydrophobic interactions. NABU-dsDNA interaction is confirmed by molecular docking. This research showed that NABU’s binding energy with ct-dsDNA is −6.2 kcal mol−1 , showing four strong intermolecular hydrogen bonds with guanine, adenine, Pi-Alkyl, and van der Waals interactions.