Multimodal investigation of dacomitinib-calf thymus DNA binding interaction: insights from spectroscopy, thermodynamics, and in-silico studies.

ABSTRACT: Dacomitinib is a second-generation tyrosine kinase inhibitor (TKI) used as a first-line targeted therapy for patients with metastatic non-small cell lung cancer. In this study, its interaction with calf thymus DNA (ctDNA) was systematically investigated using UV-Vis spectrophotometry, spectrofluorimetry, viscosity measurements, ionic strength variation, thermodynamic analysis, molecular docking, and molecular dynamics (MD) simulations. The results revealed a strong binding affinity between dacomitinib and ctDNA, with a preferential minor groove-binding mode confirmed through competitive displacement assays using ethidium bromide and rhodamine B, and further supported by UV-Vis and viscosity data. The binding constant (K _b) at 298 K, calculated using the Benesi-Hildebrand

SUBMITTER: Alossaimi MA 

PROVIDER: S-EPMC12834094 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature