Comprehensive analysis of the atenolol – DNA complex by viscometric, molecular docking and spectroscopic techniques
Kishor B. Kale, Divya P. Ottoor
This paper discusses multi‐spectroscopic and molecular docking analysis of the interaction between atenolol (ATN) and deoxyribose nucleic acid (DNA) using alizarin (ALZ) as a spectroscopic probe. ATN is a β1‐receptor antagonist belonging to the β‐blocker class of molecules. Experimental findings that were based on different spectroscopic analysis, melting studies, viscometric analysis, 1H nuclear magnetic resonance and circular dichroism studies revealed the presence of a grove‐binding mode. The effect of ionic strength was also studied, and observations suggested that electrostatic interaction also played a minor role during interaction. Molecular docking analysis suggested that the dominant force for the grove‐binding phenomenon was hydrogen bonding between the 24‐H residue of ATN and O of the 10‐G residue, and the 40‐H residue of ATN and N of the 17‐A base residue. Competitive binding study of the ALZ−DNA complex with ATN showed that, despite an increase in the amount of ATN in the ALZ−DNA complex, the overall absorbance remained unchanged. The decrease in fluorescence in the ALZ−DNA system may be due to new non‐fluorescent ATN−DNA−ALZ complex formation.
Circular dichroism, DNA structure, DNA binding, Chemical stability, Biochemistry, Fluorescence, Quenching