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

Abstract

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

Keywords:

• Anthraquinone
• ctDNA
• UV-vis
• fluorescence
• molecular docking

Acknowledgements

The authors are grateful to Council of Scientific Research (CSIR) (File nos. 09/0135(11634)/2021-EMR-I and 02/(0446)21/EMR-II) for the financial assistance and are greatly thankful to SAIF, Panjab University Chandigarh for recording the NMR and mass spectra.

CRediT authorship contribution statement

Deepak Kumar: Conceptualization, Proper investigation and examination, Formal analysis, Writing Original draft; Gauri: Data conception, Outlook, scripting—outline; Navneet Kaur: Methodology, Writing—review & editing, Supervision, Project administration.

Disclosure statement

The authors declare no competing interests.

Additional information

Funding

Funding was from Council of Scientific Research (CSIR) (Files No.- 09/0135(11634)/2021-EMR-I) and 02/(0446)21/EMR-II).