Multispectroscopic and computational techniques to study the interaction of anthraquinone appended sensor with calf thymus DNA Binding of anthraquinone based compound with ctDNA

An anthraquinone based derivative (AQ) has been designed and synthesized to find its applications for the interactions with calf thymus DNA (ctDNA) involving various spectroscopic techniques, thermodynamic and computational approaches. The UV-vis studies pointed to interaction of AQ with ctDNA via groove binding mode, which has been further supported well by the ionic strength studies, viscosity measurement, circular dichroism and melting temperature (T-m) curves. These findings have been further validated by dye-displacement assay and molecular docking studies. The analysis of thermodynamic parameters supports that the AQ-ctDNA binding is entropy favoured and enthalpy disfavoured and main acting binding interaction is hydrophobic interaction. The outcomes of the molecular modelling suggested that AQ might have entered the A-T abundant area of the ctDNA.Communicated by Ramaswamy H. Sarma

Automated summary

An anthraquinone derivative (AQ) was synthesized and studied for its interaction with calf thymus DNA (ctDNA) using spectroscopic techniques, thermodynamics, and computational approaches. The results showed that AQ binds to ctDNA through groove binding mode, which was supported by various experimental methods. Thermodynamic analysis indicated that AQ-ctDNA binding is driven by entropy and hindered by enthalpy, with the main interaction being hydrophobic. Molecular modeling suggested that AQ might target the A-T rich region of ctDNA.