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Comprehensive analysis of the atenolol – DNA complex by viscometric, molecular docking and spectroscopic techniques
Author(s) -
Kale Kishor B.,
Ottoor Divya P.
Publication year - 2019
Publication title -
luminescence
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.428
H-Index - 45
eISSN - 1522-7243
pISSN - 1522-7235
DOI - 10.1002/bio.3574
Subject(s) - chemistry , hydrogen bond , dna , docking (animal) , circular dichroism , deoxyribose , stereochemistry , crystallography , molecule , biochemistry , organic chemistry , medicine , nursing
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 β 1 ‐receptor antagonist belonging to the β‐blocker class of molecules. Experimental findings that were based on different spectroscopic analysis, melting studies, viscometric analysis, 1 H 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.